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

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

data_sea
_database_code_depnum_ccdc_archive 'CCDC 1426274'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C34 H31 Fe N O P2 S2), 0.75 (C H2 Cl2)'
_chemical_formula_sum            'C34.38 H31.75 Cl0.75 Fe N O P2 S2'
_chemical_formula_weight         683.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.0419(13)
_cell_length_b                   25.0831(5)
_cell_length_c                   16.0390(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.223(8)
_cell_angle_gamma                90.00
_cell_volume                     7040.0(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    85(2)
_cell_measurement_reflns_used    61985
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      68.0

_exptl_crystal_description       Platelet
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2830
_exptl_absorpt_coefficient_mu    6.133
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3735
_exptl_absorpt_correction_T_max  0.6397
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
Rigaku CrystalClear-SM Expert 2.0 r5
;

_diffrn_ambient_temperature      85(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'micro-focus rotating anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  
;
Rigaku CrystalClear-SM Expert 2.0 r5
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 22.2222
_diffrn_reflns_number            114945
_diffrn_reflns_av_R_equivalents  0.1202
_diffrn_reflns_av_sigmaI/netI    0.0682
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         68.24
_reflns_number_total             12773
_reflns_number_gt                9893
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
Rigaku CrystalClear-SM Expert 2.0 r5
;
_computing_cell_refinement       
;
Rigaku CrystalClear-SM Expert 2.0 r5
;
_computing_data_reduction        
;
Rigaku CrystalClear-SM Expert 2.0 r5
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;

 One benzene-di-thiolatligand is disordered and was modeled with partial
 occupancy atoms.

 Distance and ADP restraints were employed in the refinement of the solvate
 molecules.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1911P)²+4.6640P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00305(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12773
_refine_ls_number_parameters     838
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0941
_refine_ls_wR_factor_ref         0.2815
_refine_ls_wR_factor_gt          0.2589
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.31423(4) 0.37394(3) 0.44397(4) 0.04094(17) Uani 1 1 d . A .
Fe2 Fe 0.17524(4) 0.54821(3) 0.85789(4) 0.04157(17) Uani 1 1 d . . .
O1 O 0.21472(19) 0.39578(14) 0.5369(2) 0.0535(8) Uani 1 1 d . . .
O2 O 0.04467(18) 0.57708(14) 0.6967(2) 0.0557(9) Uani 1 1 d . . .
N1 N 0.1897(2) 0.39279(16) 0.2719(2) 0.0459(9) Uani 1 1 d . . .
N2 N 0.2555(2) 0.51395(15) 0.7474(2) 0.0478(9) Uani 1 1 d . . .
C1 C 0.2541(3) 0.38738(18) 0.4969(3) 0.0454(11) Uani 1 1 d . . .
C2 C 0.4742(3) 0.3282(2) 0.5675(4) 0.0761(19) Uani 1 1 d . . .
C3 C 0.5389(7) 0.2940(5) 0.5965(11) 0.102(6) Uani 0.567(9) 1 d P A 1
H3A H 0.5331 0.2579 0.5766 0.122 Uiso 0.567(9) 1 calc PR A 1
C4 C 0.6125(8) 0.3132(6) 0.6552(12) 0.110(6) Uani 0.567(9) 1 d P A 1
H4A H 0.6556 0.2902 0.6768 0.132 Uiso 0.567(9) 1 calc PR A 1
C5 C 0.6189(8) 0.3678(5) 0.6800(9) 0.084(4) Uani 0.567(9) 1 d P A 1
H5A H 0.6658 0.3814 0.7229 0.101 Uiso 0.567(9) 1 calc PR A 1
C6 C 0.5571(7) 0.4012(5) 0.6416(7) 0.061(3) Uani 0.567(9) 1 d P A 1
H6A H 0.5645 0.4384 0.6521 0.073 Uiso 0.567(9) 1 calc PR A 1
C3A C 0.5307(13) 0.2949(8) 0.6346(13) 0.090(7) Uani 0.433(9) 1 d P A 2
H3A1 H 0.5205 0.2577 0.6309 0.108 Uiso 0.433(9) 1 calc PR A 2
C4A C 0.5899(9) 0.3095(7) 0.6953(12) 0.096(7) Uani 0.433(9) 1 d P A 2
H4A1 H 0.6296 0.2848 0.7257 0.115 Uiso 0.433(9) 1 calc PR A 2
C5A C 0.5982(10) 0.3643(7) 0.7197(11) 0.091(6) Uani 0.433(9) 1 d P A 2
H5A1 H 0.6410 0.3753 0.7719 0.109 Uiso 0.433(9) 1 calc PR A 2
C6A C 0.5457(9) 0.4019(8) 0.6694(11) 0.075(6) Uani 0.433(9) 1 d P A 2
H6A1 H 0.5499 0.4383 0.6870 0.090 Uiso 0.433(9) 1 calc PR A 2
C7 C 0.4831(3) 0.3826(2) 0.5873(4) 0.0633(15) Uani 1 1 d . A .
C8 C 0.1478(3) 0.30055(18) 0.3493(3) 0.0445(11) Uani 1 1 d . . .
C9 C 0.1562(3) 0.2461(2) 0.3724(3) 0.0504(12) Uani 1 1 d . . .
H9A H 0.1996 0.2274 0.3722 0.060 Uiso 1 1 calc R . .
C10 C 0.1036(3) 0.2191(2) 0.3953(3) 0.0531(12) Uani 1 1 d . . .
H10A H 0.1111 0.1824 0.4111 0.064 Uiso 1 1 calc R . .
C11 C 0.0392(3) 0.2455(2) 0.3954(3) 0.0562(13) Uani 1 1 d . . .
H11A H 0.0019 0.2267 0.4093 0.067 Uiso 1 1 calc R . .
C12 C 0.0298(2) 0.2993(2) 0.3750(3) 0.0514(12) Uani 1 1 d . . .
H12A H -0.0136 0.3176 0.3755 0.062 Uiso 1 1 calc R . .
C13 C 0.0844(3) 0.3265(2) 0.3537(3) 0.0513(12) Uani 1 1 d . . .
H13A H 0.0783 0.3637 0.3418 0.062 Uiso 1 1 calc R . .
C14 C 0.2432(3) 0.28991(19) 0.2507(3) 0.0459(11) Uani 1 1 d . . .
C15 C 0.1881(3) 0.25469(19) 0.1921(3) 0.0492(12) Uani 1 1 d . . .
H15A H 0.1398 0.2511 0.1960 0.059 Uiso 1 1 calc R . .
C16 C 0.2043(3) 0.2254(2) 0.1291(3) 0.0541(12) Uani 1 1 d . . .
H16A H 0.1670 0.2018 0.0897 0.065 Uiso 1 1 calc R . .
C17 C 0.2740(3) 0.2302(2) 0.1231(3) 0.0582(13) Uani 1 1 d . . .
H17A H 0.2844 0.2102 0.0791 0.070 Uiso 1 1 calc R . .
C18 C 0.3295(3) 0.2645(2) 0.1814(3) 0.0567(12) Uani 1 1 d . . .
H18A H 0.3781 0.2671 0.1782 0.068 Uiso 1 1 calc R . .
C19 C 0.3133(3) 0.29461(19) 0.2438(3) 0.0509(11) Uani 1 1 d . . .
H19A H 0.3505 0.3187 0.2823 0.061 Uiso 1 1 calc R . .
C20 C 0.3145(3) 0.45801(18) 0.2761(3) 0.0453(11) Uani 1 1 d . . .
C21 C 0.2850(3) 0.49632(19) 0.2077(3) 0.0465(11) Uani 1 1 d . . .
H21A H 0.2372 0.5127 0.1965 0.056 Uiso 1 1 calc R . .
C22 C 0.3262(3) 0.5101(2) 0.1566(3) 0.0544(13) Uani 1 1 d . . .
H22A H 0.3068 0.5364 0.1106 0.065 Uiso 1 1 calc R . .
C23 C 0.3955(3) 0.4858(2) 0.1717(3) 0.0585(13) Uani 1 1 d . . .
H23A H 0.4221 0.4942 0.1342 0.070 Uiso 1 1 calc R . .
C24 C 0.4259(3) 0.4497(2) 0.2412(3) 0.0552(13) Uani 1 1 d . . .
H24A H 0.4749 0.4348 0.2538 0.066 Uiso 1 1 calc R . .
C25 C 0.3852(3) 0.43490(19) 0.2931(3) 0.0496(12) Uani 1 1 d . . .
H25A H 0.4057 0.4091 0.3398 0.059 Uiso 1 1 calc R . .
C26 C 0.2132(3) 0.49276(19) 0.3570(3) 0.0492(11) Uani 1 1 d . . .
C27 C 0.1387(3) 0.4901(2) 0.3522(3) 0.0552(12) Uani 1 1 d . . .
H27A H 0.1119 0.4572 0.3378 0.066 Uiso 1 1 calc R . .
C28 C 0.1031(3) 0.5351(2) 0.3684(3) 0.0627(14) Uani 1 1 d . . .
H28A H 0.0519 0.5332 0.3640 0.075 Uiso 1 1 calc R . .
C29 C 0.1425(3) 0.5818(2) 0.3906(3) 0.0615(14) Uani 1 1 d . . .
H29A H 0.1181 0.6126 0.4011 0.074 Uiso 1 1 calc R . .
C30 C 0.2187(3) 0.5855(2) 0.3984(3) 0.0619(14) Uani 1 1 d . . .
H30A H 0.2458 0.6183 0.4152 0.074 Uiso 1 1 calc R . .
C31 C 0.2535(3) 0.5408(2) 0.3814(3) 0.0547(13) Uani 1 1 d . . .
H31A H 0.3048 0.5428 0.3862 0.066 Uiso 1 1 calc R . .
C32 C 0.1372(3) 0.4060(2) 0.1758(3) 0.0527(12) Uani 1 1 d . . .
H32A H 0.1314 0.4456 0.1720 0.063 Uiso 1 1 calc R . .
C33 C 0.0588(3) 0.3829(3) 0.1522(3) 0.0656(15) Uani 1 1 d . . .
H33A H 0.0259 0.3925 0.0897 0.098 Uiso 1 1 calc R . .
H33B H 0.0370 0.3972 0.1937 0.098 Uiso 1 1 calc R . .
H33C H 0.0624 0.3440 0.1579 0.098 Uiso 1 1 calc R . .
C34 C 0.1688(3) 0.3894(2) 0.1068(3) 0.0525(12) Uani 1 1 d . . .
H34A H 0.2197 0.4051 0.1230 0.079 Uiso 1 1 calc R . .
H34B H 0.1347 0.4021 0.0465 0.079 Uiso 1 1 calc R . .
H34C H 0.1725 0.3505 0.1060 0.079 Uiso 1 1 calc R . .
C35 C 0.0991(3) 0.5652(2) 0.7609(3) 0.0491(11) Uani 1 1 d . . .
C36 C 0.1196(3) 0.55246(18) 1.0169(3) 0.0452(11) Uani 1 1 d . . .
C37 C 0.0801(3) 0.5435(2) 1.0741(3) 0.0491(11) Uani 1 1 d . . .
H37A H 0.0483 0.5130 1.0647 0.059 Uiso 1 1 calc R . .
C38 C 0.0872(3) 0.5783(2) 1.1430(3) 0.0566(13) Uani 1 1 d . . .
H38A H 0.0596 0.5720 1.1802 0.068 Uiso 1 1 calc R . .
C39 C 0.1343(3) 0.6223(2) 1.1586(3) 0.0658(15) Uani 1 1 d . . .
H39A H 0.1392 0.6461 1.2068 0.079 Uiso 1 1 calc R . .
C40 C 0.1744(3) 0.6320(2) 1.1043(3) 0.0624(15) Uani 1 1 d . . .
H40A H 0.2077 0.6618 1.1163 0.075 Uiso 1 1 calc R . .
C41 C 0.1660(3) 0.59795(19) 1.0319(3) 0.0492(11) Uani 1 1 d . . .
C42 C 0.3575(3) 0.5844(2) 0.8752(3) 0.0535(12) Uani 1 1 d . . .
C43 C 0.3882(3) 0.5573(2) 0.9556(3) 0.0672(16) Uani 1 1 d . . .
H43A H 0.3558 0.5351 0.9729 0.081 Uiso 1 1 calc R . .
C44 C 0.4646(3) 0.5609(3) 1.0126(4) 0.081(2) Uani 1 1 d . . .
H44A H 0.4841 0.5431 1.0695 0.098 Uiso 1 1 calc R . .
C45 C 0.5116(4) 0.5909(3) 0.9847(4) 0.082(2) Uani 1 1 d . . .
H45A H 0.5644 0.5935 1.0227 0.099 Uiso 1 1 calc R . .
C46 C 0.4840(3) 0.6173(2) 0.9035(4) 0.0672(15) Uani 1 1 d . . .
H46A H 0.5175 0.6375 0.8848 0.081 Uiso 1 1 calc R . .
C47 C 0.4074(3) 0.6143(2) 0.8490(3) 0.0601(14) Uani 1 1 d . . .
H47A H 0.3881 0.6328 0.7928 0.072 Uiso 1 1 calc R . .
C48 C 0.2327(3) 0.6295(2) 0.7259(3) 0.0559(13) Uani 1 1 d . . .
C49 C 0.2475(3) 0.6793(2) 0.7658(4) 0.0659(15) Uani 1 1 d . . .
H49A H 0.2771 0.6824 0.8290 0.079 Uiso 1 1 calc R . .
C50 C 0.2193(4) 0.7250(2) 0.7141(4) 0.0727(17) Uani 1 1 d . . .
H50A H 0.2298 0.7592 0.7418 0.087 Uiso 1 1 calc R . .
C51 C 0.1762(4) 0.7202(2) 0.6228(4) 0.0763(18) Uani 1 1 d . . .
H51A H 0.1574 0.7513 0.5870 0.092 Uiso 1 1 calc R . .
C52 C 0.1603(4) 0.6714(2) 0.5831(4) 0.0727(17) Uani 1 1 d . . .
H52A H 0.1308 0.6684 0.5198 0.087 Uiso 1 1 calc R . .
C53 C 0.1874(3) 0.6256(2) 0.6359(3) 0.0637(15) Uani 1 1 d . . .
H53A H 0.1740 0.5914 0.6087 0.076 Uiso 1 1 calc R . .
C54 C 0.1298(3) 0.4456(2) 0.6931(3) 0.0540(13) Uani 1 1 d . . .
C55 C 0.1076(3) 0.4676(3) 0.6071(3) 0.0690(16) Uani 1 1 d . . .
H55A H 0.1285 0.5007 0.5992 0.083 Uiso 1 1 calc R . .
C56 C 0.0541(3) 0.4408(4) 0.5315(4) 0.103(3) Uani 1 1 d . . .
H56A H 0.0404 0.4549 0.4722 0.123 Uiso 1 1 calc R . .
C57 C 0.0220(4) 0.3940(4) 0.5442(5) 0.115(3) Uani 1 1 d . . .
H57A H -0.0157 0.3766 0.4938 0.138 Uiso 1 1 calc R . .
C58 C 0.0436(4) 0.3727(3) 0.6280(6) 0.104(3) Uani 1 1 d . . .
H58A H 0.0216 0.3400 0.6352 0.125 Uiso 1 1 calc R . .
C59 C 0.0980(3) 0.3979(2) 0.7050(4) 0.0703(17) Uani 1 1 d . . .
H59A H 0.1125 0.3826 0.7637 0.084 Uiso 1 1 calc R . .
C60 C 0.2549(2) 0.42259(18) 0.8585(3) 0.0450(11) Uani 1 1 d . . .
C61 C 0.2784(3) 0.38030(18) 0.8180(3) 0.0487(11) Uani 1 1 d . . .
H61A H 0.2684 0.3816 0.7552 0.058 Uiso 1 1 calc R . .
C62 C 0.3159(3) 0.3368(2) 0.8691(3) 0.0541(12) Uani 1 1 d . . .
H62A H 0.3329 0.3086 0.8421 0.065 Uiso 1 1 calc R . .
C63 C 0.3286(3) 0.3348(2) 0.9615(3) 0.0568(13) Uani 1 1 d . . .
H63A H 0.3531 0.3047 0.9970 0.068 Uiso 1 1 calc R . .
C64 C 0.3058(3) 0.3763(2) 1.0004(3) 0.0549(13) Uani 1 1 d . . .
H64A H 0.3150 0.3747 1.0631 0.066 Uiso 1 1 calc R . .
C65 C 0.2695(3) 0.4209(2) 0.9504(3) 0.0517(12) Uani 1 1 d . . .
H65A H 0.2550 0.4497 0.9786 0.062 Uiso 1 1 calc R . .
C66 C 0.3030(3) 0.4910(2) 0.7004(3) 0.0469(11) Uani 1 1 d . . .
H66A H 0.2781 0.4568 0.6714 0.056 Uiso 1 1 calc R . .
C67 C 0.3838(3) 0.4775(2) 0.7647(3) 0.0516(12) Uani 1 1 d . . .
H67A H 0.3823 0.4540 0.8129 0.077 Uiso 1 1 calc R . .
H67B H 0.4112 0.5103 0.7916 0.077 Uiso 1 1 calc R . .
H67C H 0.4102 0.4593 0.7312 0.077 Uiso 1 1 calc R . .
C68 C 0.3034(3) 0.5275(2) 0.6246(3) 0.0617(14) Uani 1 1 d . . .
H68A H 0.2507 0.5359 0.5840 0.092 Uiso 1 1 calc R . .
H68B H 0.3291 0.5095 0.5902 0.092 Uiso 1 1 calc R . .
H68C H 0.3307 0.5605 0.6508 0.092 Uiso 1 1 calc R . .
P4 P 0.20068(6) 0.47896(5) 0.79033(7) 0.0424(3) Uani 1 1 d . . .
P2 P 0.26027(6) 0.43372(5) 0.33993(7) 0.0432(3) Uani 1 1 d . . .
P1 P 0.22274(6) 0.33420(5) 0.32823(7) 0.0428(3) Uani 1 1 d . . .
P3 P 0.25974(7) 0.57259(5) 0.80302(7) 0.0451(3) Uani 1 1 d . . .
S1 S 0.38930(7) 0.30566(5) 0.48344(8) 0.0552(3) Uani 1 1 d . A .
S2 S 0.40788(7) 0.42503(5) 0.53203(7) 0.0515(3) Uani 1 1 d . . .
S3 S 0.11182(6) 0.50943(5) 0.92902(7) 0.0467(3) Uani 1 1 d . . .
S4 S 0.21286(7) 0.60959(5) 0.96061(7) 0.0499(3) Uani 1 1 d . . .
Cl1 Cl -0.19848(19) 0.23363(12) 0.0931(2) 0.0812(9) Uani 0.50 1 d PDU . .
Cl2 Cl -0.0468(2) 0.25962(17) 0.1088(3) 0.1142(15) Uani 0.50 1 d PDU . .
C69 C -0.1150(4) 0.2731(3) 0.1520(6) 0.083(4) Uani 0.50 1 d PDU . .
H69A H -0.1285 0.3114 0.1444 0.100 Uiso 0.50 1 calc PR . .
H69B H -0.0945 0.2647 0.2176 0.100 Uiso 0.50 1 calc PR . .
Cl3 Cl 0.4717(4) 0.6877(2) 0.6779(4) 0.0769(16) Uani 0.25 1 d PDU . .
Cl4 Cl 0.3884(5) 0.7847(4) 0.5560(7) 0.142(4) Uani 0.25 1 d PDU . .
C70 C 0.4722(8) 0.7542(4) 0.6362(11) 0.119(11) Uani 0.25 1 d PDU . .
H70A H 0.4915 0.7780 0.6899 0.143 Uiso 0.25 1 calc PR . .
H70B H 0.5109 0.7548 0.6093 0.143 Uiso 0.25 1 calc PR . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 1.706(5) . ?
Fe1 S1 2.1595(14) . ?
Fe1 P2 2.1765(12) . ?
Fe1 S2 2.1980(13) . ?
Fe1 P1 2.2191(12) . ?
Fe2 C35 1.710(4) . ?
Fe2 S4 2.1605(13) . ?
Fe2 S3 2.1892(14) . ?
Fe2 P4 2.2001(13) . ?
Fe2 P3 2.2031(15) . ?
O1 C1 1.182(6) . ?
O2 C35 1.176(5) . ?
N1 C32 1.506(5) . ?
N1 P2 1.701(4) . ?
N1 P1 1.710(4) . ?
N2 C66 1.502(6) . ?
N2 P4 1.704(4) . ?
N2 P3 1.706(4) . ?
C2 C7 1.395(8) . ?
C2 C3 1.421(14) . ?
C2 C3A 1.449(18) . ?
C2 S1 1.742(6) . ?
C3 C4 1.430(18) . ?
C4 C5 1.419(19) . ?
C5 C6 1.376(17) . ?
C6 C7 1.411(12) . ?
C3A C4A 1.22(2) . ?
C4A C5A 1.42(2) . ?
C5A C6A 1.38(2) . ?
C6A C7 1.467(15) . ?
C7 S2 1.723(5) . ?
C8 C13 1.398(7) . ?
C8 C9 1.409(7) . ?
C8 P1 1.800(5) . ?
C9 C10 1.374(7) . ?
C10 C11 1.396(7) . ?
C11 C12 1.381(7) . ?
C12 C13 1.394(7) . ?
C14 C19 1.388(7) . ?
C14 C15 1.410(6) . ?
C14 P1 1.820(5) . ?
C15 C16 1.378(7) . ?
C16 C17 1.373(8) . ?
C17 C18 1.397(7) . ?
C18 C19 1.383(7) . ?
C20 C25 1.391(7) . ?
C20 C21 1.399(6) . ?
C20 P2 1.820(5) . ?
C21 C22 1.384(7) . ?
C22 C23 1.385(7) . ?
C23 C24 1.374(7) . ?
C24 C25 1.393(7) . ?
C26 C27 1.392(7) . ?
C26 C31 1.400(7) . ?
C26 P2 1.806(5) . ?
C27 C28 1.393(7) . ?
C28 C29 1.361(8) . ?
C29 C30 1.409(8) . ?
C30 C31 1.384(7) . ?
C32 C33 1.503(7) . ?
C32 C34 1.513(7) . ?
C36 C41 1.405(7) . ?
C36 C37 1.415(7) . ?
C36 S3 1.735(5) . ?
C37 C38 1.372(7) . ?
C38 C39 1.383(8) . ?
C39 C40 1.388(8) . ?
C40 C41 1.398(7) . ?
C41 S4 1.730(5) . ?
C42 C43 1.369(7) . ?
C42 C47 1.399(8) . ?
C42 P3 1.786(5) . ?
C43 C44 1.383(7) . ?
C44 C45 1.371(9) . ?
C45 C46 1.368(8) . ?
C46 C47 1.376(7) . ?
C48 C53 1.363(7) . ?
C48 C49 1.380(7) . ?
C48 P3 1.826(5) . ?
C49 C50 1.392(8) . ?
C50 C51 1.374(8) . ?
C51 C52 1.357(8) . ?
C52 C53 1.400(7) . ?
C54 C59 1.387(8) . ?
C54 C55 1.389(7) . ?
C54 P4 1.815(5) . ?
C55 C56 1.409(8) . ?
C56 C57 1.375(13) . ?
C57 C58 1.351(12) . ?
C58 C59 1.411(8) . ?
C60 C65 1.389(6) . ?
C60 C61 1.405(7) . ?
C60 P4 1.836(5) . ?
C61 C62 1.382(6) . ?
C62 C63 1.405(7) . ?
C63 C64 1.370(7) . ?
C64 C65 1.390(7) . ?
C66 C67 1.515(6) . ?
C66 C68 1.525(7) . ?
P4 P3 2.5771(17) . ?
P2 P1 2.5831(17) . ?
Cl1 C69 1.793(7) . ?
Cl2 C69 1.730(8) . ?
Cl3 C70 1.800(9) . ?
Cl4 C70 1.780(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 S1 120.48(15) . . ?
C1 Fe1 P2 92.23(15) . . ?
S1 Fe1 P2 145.99(6) . . ?
C1 Fe1 S2 95.64(15) . . ?
S1 Fe1 S2 89.91(5) . . ?
P2 Fe1 S2 96.26(5) . . ?
C1 Fe1 P1 92.63(15) . . ?
S1 Fe1 P1 95.71(5) . . ?
P2 Fe1 P1 71.98(5) . . ?
S2 Fe1 P1 165.90(6) . . ?
C35 Fe2 S4 115.07(17) . . ?
C35 Fe2 S3 98.06(17) . . ?
S4 Fe2 S3 90.25(5) . . ?
C35 Fe2 P4 91.19(16) . . ?
S4 Fe2 P4 150.12(5) . . ?
S3 Fe2 P4 100.35(5) . . ?
C35 Fe2 P3 93.36(17) . . ?
S4 Fe2 P3 91.84(5) . . ?
S3 Fe2 P3 166.24(5) . . ?
P4 Fe2 P3 71.65(5) . . ?
C32 N1 P2 124.2(3) . . ?
C32 N1 P1 133.4(3) . . ?
P2 N1 P1 98.43(17) . . ?
C66 N2 P4 126.3(3) . . ?
C66 N2 P3 132.8(3) . . ?
P4 N2 P3 98.2(2) . . ?
O1 C1 Fe1 177.2(4) . . ?
C7 C2 C3 120.3(7) . . ?
C7 C2 C3A 114.0(9) . . ?
C7 C2 S1 119.1(4) . . ?
C3 C2 S1 118.5(6) . . ?
C3A C2 S1 125.3(9) . . ?
C2 C3 C4 120.6(11) . . ?
C5 C4 C3 117.7(12) . . ?
C6 C5 C4 119.8(11) . . ?
C5 C6 C7 123.1(10) . . ?
C4A C3A C2 127.0(18) . . ?
C3A C4A C5A 118.5(15) . . ?
C6A C5A C4A 121.6(14) . . ?
C5A C6A C7 116.3(14) . . ?
C2 C7 C6 117.7(7) . . ?
C2 C7 C6A 120.7(9) . . ?
C2 C7 S2 119.0(4) . . ?
C6 C7 S2 122.6(6) . . ?
C6A C7 S2 118.3(8) . . ?
C13 C8 C9 116.7(4) . . ?
C13 C8 P1 123.7(4) . . ?
C9 C8 P1 119.2(4) . . ?
C10 C9 C8 122.0(5) . . ?
C9 C10 C11 120.0(5) . . ?
C12 C11 C10 119.7(5) . . ?
C11 C12 C13 119.8(5) . . ?
C12 C13 C8 121.7(5) . . ?
C19 C14 C15 119.1(4) . . ?
C19 C14 P1 118.3(3) . . ?
C15 C14 P1 122.3(4) . . ?
C16 C15 C14 120.0(5) . . ?
C17 C16 C15 120.5(5) . . ?
C16 C17 C18 120.3(5) . . ?
C19 C18 C17 119.7(5) . . ?
C18 C19 C14 120.5(4) . . ?
C25 C20 C21 119.8(4) . . ?
C25 C20 P2 118.1(3) . . ?
C21 C20 P2 122.0(4) . . ?
C22 C21 C20 119.4(4) . . ?
C21 C22 C23 120.7(4) . . ?
C24 C23 C22 119.9(5) . . ?
C23 C24 C25 120.3(5) . . ?
C20 C25 C24 119.7(4) . . ?
C27 C26 C31 119.4(5) . . ?
C27 C26 P2 120.5(4) . . ?
C31 C26 P2 119.9(4) . . ?
C26 C27 C28 120.7(5) . . ?
C29 C28 C27 119.3(5) . . ?
C28 C29 C30 121.5(5) . . ?
C31 C30 C29 119.0(5) . . ?
C30 C31 C26 120.1(5) . . ?
C33 C32 N1 111.5(4) . . ?
C33 C32 C34 110.7(4) . . ?
N1 C32 C34 113.2(4) . . ?
O2 C35 Fe2 176.8(4) . . ?
C41 C36 C37 118.6(4) . . ?
C41 C36 S3 119.4(4) . . ?
C37 C36 S3 122.1(4) . . ?
C38 C37 C36 120.8(5) . . ?
C37 C38 C39 120.4(5) . . ?
C38 C39 C40 120.2(5) . . ?
C39 C40 C41 120.3(5) . . ?
C40 C41 C36 119.7(5) . . ?
C40 C41 S4 121.7(4) . . ?
C36 C41 S4 118.5(3) . . ?
C43 C42 C47 117.4(5) . . ?
C43 C42 P3 118.5(4) . . ?
C47 C42 P3 123.5(4) . . ?
C42 C43 C44 122.5(5) . . ?
C45 C44 C43 118.1(5) . . ?
C46 C45 C44 121.5(6) . . ?
C45 C46 C47 119.4(6) . . ?
C46 C47 C42 121.0(5) . . ?
C53 C48 C49 119.0(5) . . ?
C53 C48 P3 123.5(4) . . ?
C49 C48 P3 116.3(4) . . ?
C48 C49 C50 120.6(5) . . ?
C51 C50 C49 119.4(6) . . ?
C52 C51 C50 120.5(6) . . ?
C51 C52 C53 119.8(5) . . ?
C48 C53 C52 120.6(5) . . ?
C59 C54 C55 120.1(5) . . ?
C59 C54 P4 119.7(4) . . ?
C55 C54 P4 120.1(4) . . ?
C54 C55 C56 119.9(7) . . ?
C57 C56 C55 119.5(7) . . ?
C58 C57 C56 120.4(6) . . ?
C57 C58 C59 121.7(7) . . ?
C54 C59 C58 118.3(6) . . ?
C65 C60 C61 120.0(4) . . ?
C65 C60 P4 119.1(4) . . ?
C61 C60 P4 120.9(3) . . ?
C62 C61 C60 120.4(4) . . ?
C61 C62 C63 119.2(5) . . ?
C64 C63 C62 120.0(5) . . ?
C63 C64 C65 121.5(5) . . ?
C60 C65 C64 119.0(5) . . ?
N2 C66 C67 113.3(3) . . ?
N2 C66 C68 111.3(4) . . ?
C67 C66 C68 110.8(4) . . ?
N2 P4 C54 104.9(2) . . ?
N2 P4 C60 110.3(2) . . ?
C54 P4 C60 102.1(2) . . ?
N2 P4 Fe2 94.67(14) . . ?
C54 P4 Fe2 123.62(17) . . ?
C60 P4 Fe2 119.76(15) . . ?
C54 P4 P3 129.91(18) . . ?
C60 P4 P3 121.97(14) . . ?
Fe2 P4 P3 54.23(4) . . ?
N1 P2 C26 106.2(2) . . ?
N1 P2 C20 108.72(19) . . ?
C26 P2 C20 103.6(2) . . ?
N1 P2 Fe1 95.20(13) . . ?
C26 P2 Fe1 124.14(15) . . ?
C20 P2 Fe1 117.43(15) . . ?
C26 P2 P1 131.59(17) . . ?
C20 P2 P1 118.97(16) . . ?
Fe1 P2 P1 54.78(4) . . ?
N1 P1 C8 110.4(2) . . ?
N1 P1 C14 107.27(19) . . ?
C8 P1 C14 103.9(2) . . ?
N1 P1 Fe1 93.43(13) . . ?
C8 P1 Fe1 118.19(14) . . ?
C14 P1 Fe1 122.48(15) . . ?
C8 P1 P2 131.03(16) . . ?
C14 P1 P2 120.80(16) . . ?
Fe1 P1 P2 53.25(4) . . ?
N2 P3 C42 107.7(2) . . ?
N2 P3 C48 112.2(2) . . ?
C42 P3 C48 104.6(2) . . ?
N2 P3 Fe2 94.50(15) . . ?
C42 P3 Fe2 121.71(17) . . ?
C48 P3 Fe2 115.64(19) . . ?
C42 P3 P4 120.87(17) . . ?
C48 P3 P4 131.44(17) . . ?
Fe2 P3 P4 54.12(4) . . ?
C2 S1 Fe1 105.9(2) . . ?
C7 S2 Fe1 105.64(18) . . ?
C36 S3 Fe2 105.03(17) . . ?
C41 S4 Fe2 106.35(17) . . ?
Cl2 C69 Cl1 109.3(4) . . ?
Cl4 C70 Cl3 122.1(9) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        68.24
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.210
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.166
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sed
_database_code_depnum_ccdc_archive 'CCDC 1426275'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H30 F Fe N O P2 S2'
_chemical_formula_sum            'C38 H30 F Fe N O P2 S2'
_chemical_formula_weight         717.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9659(2)
_cell_length_b                   10.6078(2)
_cell_length_c                   17.0402(12)
_cell_angle_alpha                85.660(6)
_cell_angle_beta                 85.253(6)
_cell_angle_gamma                65.146(5)
_cell_volume                     1627.31(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    85(2)
_cell_measurement_reflns_used    29989
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      68.30

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             740
_exptl_absorpt_coefficient_mu    6.159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3444
_exptl_absorpt_correction_T_max  0.8867
_exptl_absorpt_process_details   
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
; 
 4118 images x 3 sec / 15 sec @ 42.00mm; 1.0 deg omega scans; 40kV/30mA 
;

_diffrn_ambient_temperature      85(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'micro-focus rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'Rigaku Saturn944+ CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.629
_diffrn_reflns_number            47460
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.60
_diffrn_reflns_theta_max         68.22
_reflns_number_total             5863
_reflns_number_gt                5684
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r12'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r12'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0515P)²+0.8849P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5863
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0936
_refine_ls_wR_factor_gt          0.0926
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.49677(3) 0.70420(3) 0.750132(16) 0.01343(10) Uani 1 1 d . . .
S1 S 0.36542(5) 0.87260(5) 0.82626(3) 0.01684(12) Uani 1 1 d . . .
S2 S 0.31286(5) 0.77307(5) 0.67019(3) 0.01787(12) Uani 1 1 d . . .
P1 P 0.69655(5) 0.65466(5) 0.81614(3) 0.01367(12) Uani 1 1 d . . .
P2 P 0.67071(5) 0.69949(5) 0.66587(3) 0.01478(12) Uani 1 1 d . . .
F1 F 1.44950(13) 0.28036(14) 0.87236(7) 0.0261(3) Uani 1 1 d . . .
O1 O 0.56481(16) 0.41686(16) 0.71936(9) 0.0226(3) Uani 1 1 d . . .
N1 N 0.80715(18) 0.64024(19) 0.73140(9) 0.0160(4) Uani 1 1 d . . .
C1 C 0.5406(2) 0.5304(2) 0.73195(11) 0.0185(4) Uani 1 1 d . . .
C2 C 0.1964(2) 0.9639(2) 0.78252(12) 0.0172(4) Uani 1 1 d . . .
C3 C 0.0871(2) 1.0845(2) 0.81558(12) 0.0207(4) Uani 1 1 d . . .
H3 H 0.1046 1.1172 0.8623 0.025 Uiso 1 1 calc R . .
C4 C -0.0456(2) 1.1553(2) 0.78033(13) 0.0225(5) Uani 1 1 d . . .
H4 H -0.1185 1.2379 0.8021 0.027 Uiso 1 1 calc R . .
C5 C -0.0731(2) 1.1052(2) 0.71211(12) 0.0215(5) Uani 1 1 d . . .
H5 H -0.1659 1.1523 0.6890 0.026 Uiso 1 1 calc R . .
C6 C 0.0336(2) 0.9887(2) 0.67887(12) 0.0192(4) Uani 1 1 d . . .
H6 H 0.0145 0.9561 0.6325 0.023 Uiso 1 1 calc R . .
C7 C 0.1718(2) 0.9167(2) 0.71296(12) 0.0165(4) Uani 1 1 d . . .
C8 C 0.7109(2) 0.7828(2) 0.87563(11) 0.0163(4) Uani 1 1 d . . .
C9 C 0.6744(2) 0.7801(2) 0.95670(11) 0.0166(4) Uani 1 1 d . . .
H9 H 0.6487 0.7085 0.9800 0.020 Uiso 1 1 calc R . .
C10 C 0.6756(2) 0.8817(2) 1.00316(12) 0.0179(4) Uani 1 1 d . . .
H10 H 0.6489 0.8805 1.0579 0.021 Uiso 1 1 calc R . .
C11 C 0.7155(2) 0.9842(2) 0.96969(12) 0.0203(4) Uani 1 1 d . . .
H11 H 0.7198 1.0515 1.0020 0.024 Uiso 1 1 calc R . .
C12 C 0.7492(3) 0.9900(2) 0.88936(13) 0.0252(5) Uani 1 1 d . . .
H12 H 0.7751 1.0618 0.8665 0.030 Uiso 1 1 calc R . .
C13 C 0.7451(2) 0.8901(2) 0.84229(12) 0.0218(5) Uani 1 1 d . . .
H13 H 0.7658 0.8953 0.7870 0.026 Uiso 1 1 calc R . .
C14 C 0.7638(2) 0.5000(2) 0.88184(11) 0.0157(4) Uani 1 1 d . . .
C15 C 0.9020(2) 0.4464(2) 0.91550(11) 0.0171(4) Uani 1 1 d . . .
H15 H 0.9702 0.4863 0.9007 0.020 Uiso 1 1 calc R . .
C16 C 0.9391(2) 0.3358(2) 0.97005(12) 0.0195(4) Uani 1 1 d . . .
H16 H 1.0331 0.2995 0.9922 0.023 Uiso 1 1 calc R . .
C17 C 0.8397(2) 0.2768(2) 0.99297(12) 0.0196(4) Uani 1 1 d . . .
H17 H 0.8663 0.1997 1.0299 0.024 Uiso 1 1 calc R . .
C18 C 0.7012(2) 0.3320(2) 0.96125(12) 0.0198(4) Uani 1 1 d . . .
H18 H 0.6319 0.2940 0.9776 0.024 Uiso 1 1 calc R . .
C19 C 0.6640(2) 0.4416(2) 0.90626(11) 0.0167(4) Uani 1 1 d . . .
H19 H 0.5695 0.4780 0.8847 0.020 Uiso 1 1 calc R . .
C20 C 0.6649(2) 0.8622(2) 0.62073(12) 0.0188(4) Uani 1 1 d . . .
C21 C 0.5707(2) 0.9865(2) 0.65509(13) 0.0231(5) Uani 1 1 d . . .
H21 H 0.5056 0.9855 0.6989 0.028 Uiso 1 1 calc R . .
C22 C 0.5720(3) 1.1117(3) 0.62552(14) 0.0271(5) Uani 1 1 d . . .
H22 H 0.5093 1.1958 0.6499 0.032 Uiso 1 1 calc R . .
C23 C 0.6646(3) 1.1145(3) 0.56043(14) 0.0270(5) Uani 1 1 d . . .
H23 H 0.6647 1.2003 0.5400 0.032 Uiso 1 1 calc R . .
C24 C 0.7567(2) 0.9917(3) 0.52541(14) 0.0282(5) Uani 1 1 d . . .
H24 H 0.8192 0.9938 0.4806 0.034 Uiso 1 1 calc R . .
C25 C 0.7585(2) 0.8656(2) 0.55530(13) 0.0239(5) Uani 1 1 d . . .
H25 H 0.8230 0.7817 0.5314 0.029 Uiso 1 1 calc R . .
C26 C 0.7358(2) 0.5777(2) 0.58752(11) 0.0171(4) Uani 1 1 d . . .
C27 C 0.6733(2) 0.6157(3) 0.51398(12) 0.0234(5) Uani 1 1 d . . .
H27 H 0.6040 0.7085 0.5030 0.028 Uiso 1 1 calc R . .
C28 C 0.7130(3) 0.5172(3) 0.45719(13) 0.0275(5) Uani 1 1 d . . .
H28 H 0.6700 0.5426 0.4075 0.033 Uiso 1 1 calc R . .
C29 C 0.8146(2) 0.3825(3) 0.47254(13) 0.0250(5) Uani 1 1 d . . .
H29 H 0.8426 0.3160 0.4331 0.030 Uiso 1 1 calc R . .
C30 C 0.8761(2) 0.3440(2) 0.54560(13) 0.0224(5) Uani 1 1 d . . .
H30 H 0.9460 0.2513 0.5562 0.027 Uiso 1 1 calc R . .
C31 C 0.8350(2) 0.4418(2) 0.60324(12) 0.0190(4) Uani 1 1 d . . .
H31 H 0.8752 0.4150 0.6536 0.023 Uiso 1 1 calc R . .
C32 C 0.9540(2) 0.6431(2) 0.71079(12) 0.0189(4) Uani 1 1 d . . .
H32A H 0.9444 0.7385 0.7171 0.023 Uiso 1 1 calc R . .
H32B H 0.9802 0.6227 0.6544 0.023 Uiso 1 1 calc R . .
C33 C 1.0795(2) 0.5438(2) 0.75799(11) 0.0172(4) Uani 1 1 d . . .
C34 C 1.1427(2) 0.4013(2) 0.74563(12) 0.0204(4) Uani 1 1 d . . .
H34 H 1.1007 0.3657 0.7097 0.024 Uiso 1 1 calc R . .
C35 C 1.2659(2) 0.3109(2) 0.78502(13) 0.0218(5) Uani 1 1 d . . .
H35 H 1.3084 0.2138 0.7771 0.026 Uiso 1 1 calc R . .
C36 C 1.3247(2) 0.3668(2) 0.83620(12) 0.0206(4) Uani 1 1 d . . .
C37 C 1.2639(2) 0.5053(2) 0.85164(12) 0.0206(4) Uani 1 1 d . . .
H37 H 1.3048 0.5394 0.8889 0.025 Uiso 1 1 calc R . .
C38 C 1.1412(2) 0.5944(2) 0.81154(12) 0.0197(4) Uani 1 1 d . . .
H38 H 1.0987 0.6911 0.8207 0.024 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 1.753(2) . ?
Fe1 P2 2.1436(6) . ?
Fe1 S1 2.1659(6) . ?
Fe1 S2 2.2103(6) . ?
Fe1 P1 2.2152(6) . ?
S1 C2 1.749(2) . ?
S2 C7 1.739(2) . ?
P1 N1 1.7179(16) . ?
P1 C8 1.815(2) . ?
P1 C14 1.821(2) . ?
P1 P2 2.5827(7) . ?
P2 N1 1.7081(17) . ?
P2 C26 1.812(2) . ?
P2 C20 1.816(2) . ?
F1 C36 1.360(2) . ?
O1 C1 1.158(3) . ?
N1 C32 1.489(2) . ?
C2 C7 1.399(3) . ?
C2 C3 1.406(3) . ?
C3 C4 1.379(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.406(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.372(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.414(3) . ?
C6 H6 0.9500 . ?
C8 C13 1.389(3) . ?
C8 C9 1.400(3) . ?
C9 C10 1.389(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.398(3) . ?
C14 C15 1.404(3) . ?
C15 C16 1.380(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.377(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.396(3) . ?
C20 C25 1.401(3) . ?
C21 C22 1.389(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.384(3) . ?
C26 C27 1.401(3) . ?
C27 C28 1.388(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.393(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.501(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C38 1.394(3) . ?
C33 C34 1.397(3) . ?
C34 C35 1.388(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.370(3) . ?
C37 C38 1.388(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 P2 89.29(6) . . ?
C1 Fe1 S1 143.88(7) . . ?
P2 Fe1 S1 126.31(2) . . ?
C1 Fe1 S2 90.00(7) . . ?
P2 Fe1 S2 98.97(2) . . ?
S1 Fe1 S2 90.03(2) . . ?
C1 Fe1 P1 94.50(7) . . ?
P2 Fe1 P1 72.65(2) . . ?
S1 Fe1 P1 91.31(2) . . ?
S2 Fe1 P1 170.40(2) . . ?
C2 S1 Fe1 106.34(7) . . ?
C7 S2 Fe1 105.42(7) . . ?
N1 P1 C8 108.29(9) . . ?
N1 P1 C14 113.38(9) . . ?
C8 P1 C14 101.46(9) . . ?
N1 P1 Fe1 92.84(6) . . ?
C8 P1 Fe1 121.04(7) . . ?
C14 P1 Fe1 119.68(7) . . ?
N1 P1 P2 40.93(6) . . ?
C8 P1 P2 120.57(7) . . ?
C14 P1 P2 134.83(6) . . ?
Fe1 P1 P2 52.393(17) . . ?
N1 P2 C26 105.78(9) . . ?
N1 P2 C20 107.43(9) . . ?
C26 P2 C20 105.36(10) . . ?
N1 P2 Fe1 95.67(6) . . ?
C26 P2 Fe1 121.48(7) . . ?
C20 P2 Fe1 119.04(7) . . ?
N1 P2 P1 41.22(6) . . ?
C26 P2 P1 129.86(7) . . ?
C20 P2 P1 118.99(7) . . ?
Fe1 P2 P1 54.953(17) . . ?
C32 N1 P2 121.39(13) . . ?
C32 N1 P1 135.67(13) . . ?
P2 N1 P1 97.85(9) . . ?
O1 C1 Fe1 177.78(18) . . ?
C7 C2 C3 120.04(19) . . ?
C7 C2 S1 119.02(16) . . ?
C3 C2 S1 120.93(16) . . ?
C4 C3 C2 120.21(19) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.0(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 120.65(19) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C2 C7 C6 118.85(18) . . ?
C2 C7 S2 119.15(16) . . ?
C6 C7 S2 121.99(15) . . ?
C13 C8 C9 119.02(19) . . ?
C13 C8 P1 121.94(15) . . ?
C9 C8 P1 118.82(16) . . ?
C10 C9 C8 120.3(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 119.93(19) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.5(2) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C13 119.7(2) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C8 C13 C12 120.43(19) . . ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C19 C14 C15 118.71(19) . . ?
C19 C14 P1 116.94(15) . . ?
C15 C14 P1 123.97(16) . . ?
C16 C15 C14 120.18(19) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.61(19) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 119.4(2) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C14 120.82(19) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
C21 C20 C25 119.3(2) . . ?
C21 C20 P2 118.86(16) . . ?
C25 C20 P2 121.76(17) . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 119.8(2) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.5(2) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C20 119.9(2) . . ?
C24 C25 H25 120.0 . . ?
C20 C25 H25 120.0 . . ?
C31 C26 C27 119.63(19) . . ?
C31 C26 P2 119.66(15) . . ?
C27 C26 P2 120.26(17) . . ?
C28 C27 C26 119.7(2) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 C27 120.4(2) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 120.1(2) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C31 119.8(2) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C26 C31 C30 120.35(19) . . ?
C26 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
N1 C32 C33 115.89(17) . . ?
N1 C32 H32A 108.3 . . ?
C33 C32 H32A 108.3 . . ?
N1 C32 H32B 108.3 . . ?
C33 C32 H32B 108.3 . . ?
H32A C32 H32B 107.4 . . ?
C38 C33 C34 118.93(19) . . ?
C38 C33 C32 119.88(19) . . ?
C34 C33 C32 121.06(18) . . ?
C35 C34 C33 121.0(2) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C36 C35 C34 117.8(2) . . ?
C36 C35 H35 121.1 . . ?
C34 C35 H35 121.1 . . ?
F1 C36 C37 118.57(19) . . ?
F1 C36 C35 118.3(2) . . ?
C37 C36 C35 123.1(2) . . ?
C36 C37 C38 118.44(19) . . ?
C36 C37 H37 120.8 . . ?
C38 C37 H37 120.8 . . ?
C37 C38 C33 120.7(2) . . ?
C37 C38 H38 119.6 . . ?
C33 C38 H38 119.6 . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Fe1 S1 C2 -90.45(13) . . . . ?
P2 Fe1 S1 C2 100.77(8) . . . . ?
S2 Fe1 S1 C2 -0.41(8) . . . . ?
P1 Fe1 S1 C2 170.08(7) . . . . ?
C1 Fe1 S2 C7 143.22(10) . . . . ?
P2 Fe1 S2 C7 -127.50(7) . . . . ?
S1 Fe1 S2 C7 -0.66(7) . . . . ?
P1 Fe1 S2 C7 -98.71(15) . . . . ?
C1 Fe1 P1 N1 81.08(9) . . . . ?
P2 Fe1 P1 N1 -6.76(6) . . . . ?
S1 Fe1 P1 N1 -134.60(6) . . . . ?
S2 Fe1 P1 N1 -36.66(15) . . . . ?
C1 Fe1 P1 C8 -165.56(10) . . . . ?
P2 Fe1 P1 C8 106.60(8) . . . . ?
S1 Fe1 P1 C8 -21.23(8) . . . . ?
S2 Fe1 P1 C8 76.70(15) . . . . ?
C1 Fe1 P1 C14 -37.98(10) . . . . ?
P2 Fe1 P1 C14 -125.82(7) . . . . ?
S1 Fe1 P1 C14 106.35(7) . . . . ?
S2 Fe1 P1 C14 -155.72(14) . . . . ?
C1 Fe1 P1 P2 87.84(7) . . . . ?
S1 Fe1 P1 P2 -127.83(2) . . . . ?
S2 Fe1 P1 P2 -29.90(13) . . . . ?
C1 Fe1 P2 N1 -88.11(9) . . . . ?
S1 Fe1 P2 N1 85.30(7) . . . . ?
S2 Fe1 P2 N1 -178.00(6) . . . . ?
P1 Fe1 P2 N1 6.82(6) . . . . ?
C1 Fe1 P2 C26 24.30(11) . . . . ?
S1 Fe1 P2 C26 -162.29(8) . . . . ?
S2 Fe1 P2 C26 -65.59(8) . . . . ?
P1 Fe1 P2 C26 119.24(8) . . . . ?
C1 Fe1 P2 C20 158.34(10) . . . . ?
S1 Fe1 P2 C20 -28.24(8) . . . . ?
S2 Fe1 P2 C20 68.45(8) . . . . ?
P1 Fe1 P2 C20 -106.72(8) . . . . ?
C1 Fe1 P2 P1 -94.94(7) . . . . ?
S1 Fe1 P2 P1 78.47(3) . . . . ?
S2 Fe1 P2 P1 175.17(2) . . . . ?
C8 P1 P2 N1 82.82(12) . . . . ?
C14 P1 P2 N1 -73.02(13) . . . . ?
Fe1 P1 P2 N1 -169.66(10) . . . . ?
N1 P1 P2 C26 65.46(12) . . . . ?
C8 P1 P2 C26 148.28(11) . . . . ?
C14 P1 P2 C26 -7.57(13) . . . . ?
Fe1 P1 P2 C26 -104.21(9) . . . . ?
N1 P1 P2 C20 -83.53(12) . . . . ?
C8 P1 P2 C20 -0.71(11) . . . . ?
C14 P1 P2 C20 -156.55(12) . . . . ?
Fe1 P1 P2 C20 106.81(8) . . . . ?
N1 P1 P2 Fe1 169.66(10) . . . . ?
C8 P1 P2 Fe1 -107.52(7) . . . . ?
C14 P1 P2 Fe1 96.64(9) . . . . ?
C26 P2 N1 C32 68.08(17) . . . . ?
C20 P2 N1 C32 -44.08(18) . . . . ?
Fe1 P2 N1 C32 -166.93(15) . . . . ?
P1 P2 N1 C32 -158.4(2) . . . . ?
C26 P2 N1 P1 -133.48(9) . . . . ?
C20 P2 N1 P1 114.35(10) . . . . ?
Fe1 P2 N1 P1 -8.49(8) . . . . ?
C8 P1 N1 C32 37.4(2) . . . . ?
C14 P1 N1 C32 -74.3(2) . . . . ?
Fe1 P1 N1 C32 161.5(2) . . . . ?
P2 P1 N1 C32 153.3(3) . . . . ?
C8 P1 N1 P2 -115.88(9) . . . . ?
C14 P1 N1 P2 132.35(9) . . . . ?
Fe1 P1 N1 P2 8.18(8) . . . . ?
P2 Fe1 C1 O1 -125(5) . . . . ?
S1 Fe1 C1 O1 64(5) . . . . ?
S2 Fe1 C1 O1 -26(5) . . . . ?
P1 Fe1 C1 O1 163(5) . . . . ?
Fe1 S1 C2 C7 1.81(18) . . . . ?
Fe1 S1 C2 C3 -177.17(16) . . . . ?
C7 C2 C3 C4 1.0(3) . . . . ?
S1 C2 C3 C4 179.98(17) . . . . ?
C2 C3 C4 C5 1.4(3) . . . . ?
C3 C4 C5 C6 -2.2(3) . . . . ?
C4 C5 C6 C7 0.6(3) . . . . ?
C3 C2 C7 C6 -2.6(3) . . . . ?
S1 C2 C7 C6 178.40(16) . . . . ?
C3 C2 C7 S2 176.37(16) . . . . ?
S1 C2 C7 S2 -2.6(2) . . . . ?
C5 C6 C7 C2 1.8(3) . . . . ?
C5 C6 C7 S2 -177.14(17) . . . . ?
Fe1 S2 C7 C2 2.01(18) . . . . ?
Fe1 S2 C7 C6 -179.05(16) . . . . ?
N1 P1 C8 C13 27.0(2) . . . . ?
C14 P1 C8 C13 146.58(17) . . . . ?
Fe1 P1 C8 C13 -78.05(18) . . . . ?
P2 P1 C8 C13 -16.2(2) . . . . ?
N1 P1 C8 C9 -158.40(15) . . . . ?
C14 P1 C8 C9 -38.83(17) . . . . ?
Fe1 P1 C8 C9 96.54(16) . . . . ?
P2 P1 C8 C9 158.40(13) . . . . ?
C13 C8 C9 C10 -1.4(3) . . . . ?
P1 C8 C9 C10 -176.12(15) . . . . ?
C8 C9 C10 C11 -1.2(3) . . . . ?
C9 C10 C11 C12 2.4(3) . . . . ?
C10 C11 C12 C13 -1.0(3) . . . . ?
C9 C8 C13 C12 2.7(3) . . . . ?
P1 C8 C13 C12 177.32(17) . . . . ?
C11 C12 C13 C8 -1.6(3) . . . . ?
N1 P1 C14 C19 -126.66(15) . . . . ?
C8 P1 C14 C19 117.47(16) . . . . ?
Fe1 P1 C14 C19 -18.68(17) . . . . ?
P2 P1 C14 C19 -83.60(16) . . . . ?
N1 P1 C14 C15 60.55(18) . . . . ?
C8 P1 C14 C15 -55.33(18) . . . . ?
Fe1 P1 C14 C15 168.53(14) . . . . ?
P2 P1 C14 C15 103.60(16) . . . . ?
C19 C14 C15 C16 1.7(3) . . . . ?
P1 C14 C15 C16 174.36(15) . . . . ?
C14 C15 C16 C17 -0.6(3) . . . . ?
C15 C16 C17 C18 -1.0(3) . . . . ?
C16 C17 C18 C19 1.6(3) . . . . ?
C17 C18 C19 C14 -0.5(3) . . . . ?
C15 C14 C19 C18 -1.1(3) . . . . ?
P1 C14 C19 C18 -174.30(15) . . . . ?
N1 P2 C20 C21 -91.22(18) . . . . ?
C26 P2 C20 C21 156.33(17) . . . . ?
Fe1 P2 C20 C21 15.80(19) . . . . ?
P1 P2 C20 C21 -47.88(19) . . . . ?
N1 P2 C20 C25 85.03(18) . . . . ?
C26 P2 C20 C25 -27.4(2) . . . . ?
Fe1 P2 C20 C25 -167.95(15) . . . . ?
P1 P2 C20 C25 128.37(16) . . . . ?
C25 C20 C21 C22 -1.2(3) . . . . ?
P2 C20 C21 C22 175.15(17) . . . . ?
C20 C21 C22 C23 1.4(3) . . . . ?
C21 C22 C23 C24 -0.5(3) . . . . ?
C22 C23 C24 C25 -0.7(3) . . . . ?
C23 C24 C25 C20 0.9(3) . . . . ?
C21 C20 C25 C24 0.0(3) . . . . ?
P2 C20 C25 C24 -176.21(17) . . . . ?
N1 P2 C26 C31 26.52(19) . . . . ?
C20 P2 C26 C31 140.13(16) . . . . ?
Fe1 P2 C26 C31 -80.54(17) . . . . ?
P1 P2 C26 C31 -12.0(2) . . . . ?
N1 P2 C26 C27 -161.12(17) . . . . ?
C20 P2 C26 C27 -47.51(19) . . . . ?
Fe1 P2 C26 C27 91.81(18) . . . . ?
P1 P2 C26 C27 160.35(14) . . . . ?
C31 C26 C27 C28 -1.0(3) . . . . ?
P2 C26 C27 C28 -173.31(17) . . . . ?
C26 C27 C28 C29 -0.6(3) . . . . ?
C27 C28 C29 C30 1.1(3) . . . . ?
C28 C29 C30 C31 -0.1(3) . . . . ?
C27 C26 C31 C30 2.0(3) . . . . ?
P2 C26 C31 C30 174.38(15) . . . . ?
C29 C30 C31 C26 -1.5(3) . . . . ?
P2 N1 C32 C33 -157.96(15) . . . . ?
P1 N1 C32 C33 53.4(3) . . . . ?
N1 C32 C33 C38 -110.3(2) . . . . ?
N1 C32 C33 C34 73.9(2) . . . . ?
C38 C33 C34 C35 -0.8(3) . . . . ?
C32 C33 C34 C35 175.08(18) . . . . ?
C33 C34 C35 C36 -0.6(3) . . . . ?
C34 C35 C36 F1 -176.99(17) . . . . ?
C34 C35 C36 C37 2.5(3) . . . . ?
F1 C36 C37 C38 176.67(17) . . . . ?
C35 C36 C37 C38 -2.8(3) . . . . ?
C36 C37 C38 C33 1.3(3) . . . . ?
C34 C33 C38 C37 0.5(3) . . . . ?
C32 C33 C38 C37 -175.44(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        68.22
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.064
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sec3
_database_code_depnum_ccdc_archive 'CCDC 1426276'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;
_audit_creation_date             2013-01-25
_audit_creation_method           
;
  Olex2 1.2
  (compiled Dec  5 2012 16:17:34, GUI svn.r4385)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H31 Co N O P2 S2'
_chemical_formula_sum            'C34 H31 Co N O P2 S2'
_chemical_formula_weight         654.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.8105(16)
_cell_length_b                   18.093(3)
_cell_length_c                   18.118(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.131(6)
_cell_angle_gamma                90.00
_cell_volume                     3216.0(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29997
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      68.30
_cell_measurement_theta_min      3.50
_exptl_absorpt_coefficient_mu    6.549
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.1018
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            73268
_diffrn_reflns_theta_full        68.39
_diffrn_reflns_theta_max         68.39
_diffrn_reflns_theta_min         3.45
_diffrn_ambient_temperature      85(2)
_diffrn_detector_area_resol_mean 29.257
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn944+ CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus rotating'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                5164
_reflns_number_total             5876
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r12'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r12'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5876
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0800P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1318
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H3A(0.027) H4A(0.026) H5A(0.028) H6A(0.028) H9A(0.027)
 H10A(0.031) H11A(0.032) H12A(0.039) H13A(0.033) H15A(0.029) H16A(0.034)
 H17A(0.031) H18A(0.029) H19A(0.024) H21A(0.024) H22A(0.028) H23A(0.03)
 H24A(0.03) H25A(0.026) H27A(0.024) H28A(0.027) H29A(0.027) H30A(0.027)
 H31A(0.022) H32A(0.023) H33A(0.038) H33B(0.038) H33C(0.038) H34A(0.038)
 H34B(0.038) H34C(0.038)
 Fixed X: H3A(-0.4166) H4A(-0.4102) H5A(-0.2039) H6A(-0.0063) H9A(0.2111)
 H10A(0.3313) H11A(0.4927) H12A(0.53) H13A(0.4084) H15A(0.4681) H16A(0.6027)
 H17A(0.5193) H18A(0.2992) H19A(0.1629) H21A(-0.1997) H22A(-0.2971) H23A(-
 0.274) H24A(-0.1525) H25A(-0.0595) H27A(-0.3264) H28A(-0.4674) H29A(-0.3736)
 H30A(-0.1375) H31A(0.0047) H32A(0.2942) H33A(0.135) H33B(0.1966) H33C(0.047)
 H34A(0.2457) H34B(0.1152) H34C(0.2649)
 Fixed Y: H3A(0.841) H4A(0.9431) H5A(1.0041) H6A(0.9668) H9A(0.6857)
 H10A(0.7467) H11A(0.8361) H12A(0.8674) H13A(0.8079) H15A(0.6557) H16A(0.618)
 H17A(0.6264) H18A(0.6718) H19A(0.7085) H21A(0.5029) H22A(0.421) H23A(0.4425)
 H24A(0.5451) H25A(0.6285) H27A(0.6335) H28A(0.6519) H29A(0.6645) H30A(0.6556)
 H31A(0.6371) H32A(0.5637) H33A(0.5327) H33B(0.4603) H33C(0.4882) H34A(0.5395)
 H34B(0.4922) H34C(0.4644)
 Fixed Z: H3A(0.1165) H4A(0.0378) H5A(0.0167) H6A(0.0778) H9A(0.4219)
 H10A(0.5151) H11A(0.4845) H12A(0.3616) H13A(0.2679) H15A(0.248) H16A(0.1493)
 H17A(0.0289) H18A(0.0074) H19A(0.1067) H21A(0.292) H22A(0.2077) H23A(0.0812)
 H24A(0.0391) H25A(0.1224) H27A(0.3053) H28A(0.4066) H29A(0.5246) H30A(0.5408)
 H31A(0.439) H32A(0.3153) H33A(0.4069) H33B(0.3688) H33C(0.3471) H34A(0.19)
 H34B(0.2138) H34C(0.2355)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
H3A H -0.4166 0.8410 0.1165 0.027 Uiso 1 1 calc R . .
H4A H -0.4102 0.9431 0.0378 0.026 Uiso 1 1 calc R . .
H5A H -0.2039 1.0041 0.0167 0.028 Uiso 1 1 calc R . .
H6A H -0.0063 0.9668 0.0778 0.028 Uiso 1 1 calc R . .
H9A H 0.2111 0.6857 0.4219 0.027 Uiso 1 1 calc R . .
H10A H 0.3313 0.7467 0.5151 0.031 Uiso 1 1 calc R . .
H11A H 0.4927 0.8361 0.4845 0.032 Uiso 1 1 calc R . .
H12A H 0.5300 0.8674 0.3616 0.039 Uiso 1 1 calc R . .
H13A H 0.4084 0.8079 0.2679 0.033 Uiso 1 1 calc R . .
H15A H 0.4681 0.6557 0.2480 0.029 Uiso 1 1 calc R . .
H16A H 0.6027 0.6180 0.1493 0.034 Uiso 1 1 calc R . .
H17A H 0.5193 0.6264 0.0289 0.031 Uiso 1 1 calc R . .
H18A H 0.2992 0.6718 0.0074 0.029 Uiso 1 1 calc R . .
H19A H 0.1629 0.7085 0.1067 0.024 Uiso 1 1 calc R . .
H21A H -0.1997 0.5029 0.2920 0.024 Uiso 1 1 calc R . .
H22A H -0.2971 0.4210 0.2077 0.028 Uiso 1 1 calc R . .
H23A H -0.2740 0.4425 0.0812 0.030 Uiso 1 1 calc R . .
H24A H -0.1525 0.5451 0.0391 0.030 Uiso 1 1 calc R . .
H25A H -0.0595 0.6285 0.1224 0.026 Uiso 1 1 calc R . .
H27A H -0.3264 0.6335 0.3053 0.024 Uiso 1 1 calc R . .
H28A H -0.4674 0.6519 0.4066 0.027 Uiso 1 1 calc R . .
H29A H -0.3736 0.6645 0.5246 0.027 Uiso 1 1 calc R . .
H30A H -0.1375 0.6556 0.5408 0.027 Uiso 1 1 calc R . .
H31A H 0.0047 0.6371 0.4390 0.022 Uiso 1 1 calc R . .
H32A H 0.2942 0.5637 0.3153 0.023 Uiso 1 1 calc R . .
H33A H 0.1350 0.5327 0.4069 0.038 Uiso 1 1 calc R . .
H33B H 0.1966 0.4603 0.3688 0.038 Uiso 1 1 calc R . .
H33C H 0.0470 0.4882 0.3471 0.038 Uiso 1 1 calc R . .
H34A H 0.2457 0.5395 0.1900 0.038 Uiso 1 1 calc R . .
H34B H 0.1152 0.4922 0.2138 0.038 Uiso 1 1 calc R . .
H34C H 0.2649 0.4644 0.2355 0.038 Uiso 1 1 calc R . .
C1 C -0.0248(3) 0.80013(15) 0.33623(17) 0.0209(6) Uani 1 1 d . . .
C2 C -0.2147(3) 0.84271(15) 0.14493(16) 0.0168(6) Uani 1 1 d . . .
C3 C -0.3331(3) 0.86647(16) 0.10877(17) 0.0224(6) Uani 1 1 d . . .
C4 C -0.3294(3) 0.92683(16) 0.06172(17) 0.0219(6) Uani 1 1 d . . .
C5 C -0.2069(3) 0.96338(16) 0.04970(17) 0.0237(6) Uani 1 1 d . . .
C6 C -0.0892(3) 0.94082(16) 0.08556(17) 0.0230(6) Uani 1 1 d . . .
C7 C -0.0916(3) 0.87999(15) 0.13309(16) 0.0184(6) Uani 1 1 d . . .
C8 C 0.2970(3) 0.74008(15) 0.33530(17) 0.0172(6) Uani 1 1 d . . .
C9 C 0.2756(3) 0.72267(18) 0.40930(17) 0.0222(6) Uani 1 1 d . . .
C10 C 0.3475(3) 0.75865(17) 0.46481(19) 0.0257(7) Uani 1 1 d . . .
C11 C 0.4426(3) 0.81200(17) 0.44663(19) 0.0271(7) Uani 1 1 d . . .
C12 C 0.4651(4) 0.83039(19) 0.3737(2) 0.0324(8) Uani 1 1 d . . .
C13 C 0.3928(3) 0.79491(17) 0.31799(18) 0.0273(7) Uani 1 1 d . . .
C14 C 0.3014(3) 0.68473(15) 0.18729(16) 0.0192(6) Uani 1 1 d . . .
C15 C 0.4331(3) 0.65849(18) 0.19916(18) 0.0246(7) Uani 1 1 d . . .
C16 C 0.5135(3) 0.63650(19) 0.14054(19) 0.0282(7) Uani 1 1 d . . .
C17 C 0.4640(3) 0.64139(17) 0.06923(18) 0.0262(7) Uani 1 1 d . . .
C18 C 0.3331(3) 0.66831(17) 0.05644(18) 0.0238(6) Uani 1 1 d . . .
C19 C 0.2521(3) 0.69004(15) 0.11549(16) 0.0199(6) Uani 1 1 d . . .
C20 C -0.1195(3) 0.57458(15) 0.21594(16) 0.0182(6) Uani 1 1 d . . .
C21 C -0.1909(3) 0.51187(15) 0.24053(17) 0.0204(6) Uani 1 1 d . . .
C22 C -0.2484(3) 0.46303(16) 0.19067(17) 0.0234(6) Uani 1 1 d . . .
C23 C -0.2345(3) 0.47579(16) 0.11568(18) 0.0249(7) Uani 1 1 d . . .
C24 C -0.1629(3) 0.53713(17) 0.09064(18) 0.0246(6) Uani 1 1 d . . .
C25 C -0.1070(3) 0.58630(16) 0.14004(17) 0.0219(6) Uani 1 1 d . . .
C26 C -0.1472(3) 0.63378(14) 0.36169(16) 0.0172(6) Uani 1 1 d . . .
C27 C -0.2875(3) 0.63817(16) 0.35311(17) 0.0202(6) Uani 1 1 d . . .
C28 C -0.3715(3) 0.64919(16) 0.41331(18) 0.0227(6) Uani 1 1 d . . .
C29 C -0.3160(3) 0.65631(15) 0.48330(18) 0.0225(6) Uani 1 1 d . . .
C30 C -0.1758(3) 0.65138(16) 0.49280(17) 0.0221(6) Uani 1 1 d . . .
C31 C -0.0911(3) 0.64028(15) 0.43229(16) 0.0187(6) Uani 1 1 d . . .
C32 C 0.1988(3) 0.55103(15) 0.30042(17) 0.0194(6) Uani 1 1 d . . .
C33 C 0.1391(3) 0.50393(16) 0.36115(18) 0.0252(7) Uani 1 1 d . . .
C34 C 0.2068(3) 0.50797(17) 0.22852(18) 0.0256(7) Uani 1 1 d . . .
N1 N 0.1219(2) 0.62221(13) 0.29281(13) 0.0174(5) Uani 1 1 d . . .
O1 O -0.0351(2) 0.83202(13) 0.38985(13) 0.0322(5) Uani 1 1 d . . .
P1 P 0.18789(7) 0.70443(4) 0.26333(4) 0.01527(17) Uani 1 1 d . . .
P2 P -0.04543(7) 0.64113(4) 0.27900(4) 0.01509(17) Uani 1 1 d . . .
S1 S -0.21930(7) 0.76529(4) 0.20234(5) 0.02375(19) Uani 1 1 d . . .
S2 S 0.05735(7) 0.84857(4) 0.17660(4) 0.01880(17) Uani 1 1 d . . .
Co1 Co -0.01130(4) 0.75601(2) 0.24615(3) 0.01507(14) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2 C3 1.400(4) . ?
C2 C7 1.400(4) . ?
C3 C4 1.386(4) . ?
C4 C5 1.389(4) . ?
C5 C6 1.385(4) . ?
C6 C7 1.398(4) . ?
C8 C9 1.393(4) . ?
C8 C13 1.403(4) . ?
C9 C10 1.389(5) . ?
C10 C11 1.383(5) . ?
C11 C12 1.381(5) . ?
C12 C13 1.389(5) . ?
C14 C15 1.393(4) . ?
C14 C19 1.390(4) . ?
C15 C16 1.383(4) . ?
C16 C17 1.382(5) . ?
C17 C18 1.392(4) . ?
C18 C19 1.391(4) . ?
C20 C21 1.406(4) . ?
C20 C25 1.397(4) . ?
C21 C22 1.383(4) . ?
C22 C23 1.385(5) . ?
C23 C24 1.390(4) . ?
C24 C25 1.375(4) . ?
C26 C27 1.387(4) . ?
C26 C31 1.396(4) . ?
C27 C28 1.383(4) . ?
C28 C29 1.385(5) . ?
C29 C30 1.389(4) . ?
C30 C31 1.391(4) . ?
C32 C33 1.511(4) . ?
C32 C34 1.520(4) . ?
N1 C32 1.499(3) . ?
O1 C1 1.135(4) . ?
P1 C8 1.804(3) . ?
P1 C14 1.809(3) . ?
P1 N1 1.708(2) . ?
P1 P2 2.5758(10) . ?
P2 C20 1.811(3) . ?
P2 C26 1.807(3) . ?
P2 N1 1.695(2) . ?
S1 C2 1.745(3) . ?
S2 C7 1.753(3) . ?
Co1 C1 1.822(3) . ?
Co1 P1 2.1871(8) . ?
Co1 P2 2.1880(9) . ?
Co1 S1 2.1943(9) . ?
Co1 S2 2.2023(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Co1 175.3(3) . . ?
C3 C2 C7 119.7(3) . . ?
C3 C2 S1 120.2(2) . . ?
C7 C2 S1 120.1(2) . . ?
C4 C3 C2 120.4(3) . . ?
C3 C4 C5 119.7(3) . . ?
C6 C5 C4 120.5(3) . . ?
C5 C6 C7 120.4(3) . . ?
C2 C7 S2 119.5(2) . . ?
C6 C7 C2 119.3(3) . . ?
C6 C7 S2 121.1(2) . . ?
C9 C8 C13 118.5(3) . . ?
C9 C8 P1 121.6(2) . . ?
C13 C8 P1 119.2(2) . . ?
C10 C9 C8 120.9(3) . . ?
C11 C10 C9 119.7(3) . . ?
C12 C11 C10 120.4(3) . . ?
C11 C12 C13 120.1(3) . . ?
C12 C13 C8 120.4(3) . . ?
C15 C14 P1 121.5(2) . . ?
C19 C14 C15 119.3(3) . . ?
C19 C14 P1 119.0(2) . . ?
C16 C15 C14 120.7(3) . . ?
C17 C16 C15 120.0(3) . . ?
C16 C17 C18 120.0(3) . . ?
C19 C18 C17 120.0(3) . . ?
C14 C19 C18 120.1(3) . . ?
C21 C20 P2 122.4(2) . . ?
C25 C20 C21 118.7(3) . . ?
C25 C20 P2 118.9(2) . . ?
C22 C21 C20 120.7(3) . . ?
C21 C22 C23 119.6(3) . . ?
C22 C23 C24 120.3(3) . . ?
C25 C24 C23 120.3(3) . . ?
C24 C25 C20 120.4(3) . . ?
C27 C26 C31 119.1(3) . . ?
C27 C26 P2 116.9(2) . . ?
C31 C26 P2 122.4(2) . . ?
C28 C27 C26 120.8(3) . . ?
C27 C28 C29 120.2(3) . . ?
C28 C29 C30 119.6(3) . . ?
C29 C30 C31 120.3(3) . . ?
C30 C31 C26 120.0(3) . . ?
C33 C32 C34 110.9(2) . . ?
N1 C32 C33 110.8(2) . . ?
N1 C32 C34 112.9(2) . . ?
C32 N1 P1 125.88(18) . . ?
C32 N1 P2 132.39(19) . . ?
P2 N1 P1 98.36(12) . . ?
C8 P1 C14 104.82(13) . . ?
C8 P1 P2 127.23(10) . . ?
C8 P1 Co1 118.59(9) . . ?
C14 P1 P2 123.03(10) . . ?
C14 P1 Co1 121.81(10) . . ?
N1 P1 C8 108.04(13) . . ?
N1 P1 C14 107.51(12) . . ?
N1 P1 Co1 94.42(8) . . ?
Co1 P1 P2 53.95(3) . . ?
C20 P2 P1 125.56(9) . . ?
C20 P2 Co1 121.42(10) . . ?
C26 P2 C20 104.62(13) . . ?
C26 P2 P1 128.09(10) . . ?
C26 P2 Co1 112.37(9) . . ?
N1 P2 C20 110.25(12) . . ?
N1 P2 C26 113.56(13) . . ?
N1 P2 Co1 94.77(8) . . ?
Co1 P2 P1 53.92(2) . . ?
C2 S1 Co1 104.58(10) . . ?
C7 S2 Co1 104.37(10) . . ?
C1 Co1 P1 97.25(10) . . ?
C1 Co1 P2 99.27(9) . . ?
C1 Co1 S1 102.78(10) . . ?
C1 Co1 S2 101.67(9) . . ?
P1 Co1 P2 72.13(3) . . ?
P1 Co1 S1 156.06(4) . . ?
P1 Co1 S2 97.56(3) . . ?
P2 Co1 S1 91.63(3) . . ?
P2 Co1 S2 157.70(3) . . ?
S1 Co1 S2 91.16(3) . . ?

