# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_s3681ma
#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------# 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49.28 H42.28 Cl1.45 N2.28 O P4 Se2'
_chemical_formula_weight         1015.48

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'
Se Se -0.7943 1.1372 '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   C2/c

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

_cell_length_a                   10.7461(2)
_cell_length_b                   20.0351(4)
_cell_length_c                   21.4593(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.3890(10)
_cell_angle_gamma                90.00
_cell_volume                     4616.15(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8298
_cell_measurement_theta_min      4.12
_cell_measurement_theta_max      72.40

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2058
_exptl_absorpt_coefficient_mu    4.395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.365455
_exptl_absorpt_correction_T_max  0.5220
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14593
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         4.12
_diffrn_reflns_theta_max         72.39
_reflns_number_total             4468
_reflns_number_gt                4106
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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          
; 
 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)+(0.0347P)²+9.0181P] 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         4468
_refine_ls_number_parameters     273
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0757
_refine_ls_wR_factor_gt          0.0737
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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
C1 C 0.86564(12) 0.11796(7) 0.05972(6) 0.0125(3) Uani 1 1 d . . .
C2 C 0.95955(13) 0.07796(7) 0.03759(6) 0.0150(3) Uani 1 1 d . . .
H2 H 0.9679 0.0331 0.0516 0.018 Uiso 1 1 calc R . .
C3 C 1.04178(14) 0.10334(8) -0.00515(7) 0.0193(3) Uani 1 1 d . . .
H3 H 1.1069 0.0761 -0.0196 0.023 Uiso 1 1 calc R . .
C4 C 1.02850(14) 0.16824(8) -0.02641(7) 0.0205(3) Uani 1 1 d . . .
H4 H 1.0845 0.1855 -0.0555 0.025 Uiso 1 1 calc R . .
C5 C 0.93321(14) 0.20816(9) -0.00524(7) 0.0231(4) Uani 1 1 d . . .
H5 H 0.9233 0.2525 -0.0204 0.028 Uiso 1 1 calc R . .
C6 C 0.85261(13) 0.18355(8) 0.03797(7) 0.0192(3) Uani 1 1 d . . .
H6 H 0.7885 0.2112 0.0528 0.023 Uiso 1 1 calc R . .
C7 C 0.61080(12) 0.11458(7) 0.09457(6) 0.0122(3) Uani 1 1 d . . .
C8 C 0.55571(13) 0.08572(8) 0.04092(7) 0.0177(3) Uani 1 1 d . . .
H8 H 0.6007 0.0541 0.0178 0.021 Uiso 1 1 calc R . .
C9 C 0.43539(14) 0.10326(8) 0.02143(7) 0.0223(4) Uani 1 1 d . . .
H9 H 0.3983 0.0841 -0.0153 0.027 Uiso 1 1 calc R . .
C10 C 0.36885(13) 0.14915(8) 0.05597(8) 0.0221(4) Uani 1 1 d . . .
H10 H 0.2860 0.1607 0.0430 0.027 Uiso 1 1 calc R . .
C11 C 0.42301(13) 0.17789(8) 0.10907(7) 0.0186(3) Uani 1 1 d . . .
H11 H 0.3774 0.2091 0.1324 0.022 Uiso 1 1 calc R . .
C12 C 0.54467(12) 0.16104(7) 0.12837(6) 0.0141(3) Uani 1 1 d . . .
H12 H 0.5823 0.1812 0.1645 0.017 Uiso 1 1 calc R . .
C13 C 0.86193(12) 0.20487(7) 0.28475(7) 0.0128(3) Uani 1 1 d . . .
C14 C 0.83515(14) 0.26235(8) 0.25003(7) 0.0207(3) Uani 1 1 d . . .
H14 H 0.8120 0.2590 0.2069 0.025 Uiso 1 1 calc R . .
C15 C 0.84239(16) 0.32456(8) 0.27865(9) 0.0279(4) Uani 1 1 d . . .
H15 H 0.8249 0.3638 0.2551 0.033 Uiso 1 1 calc R . .
C16 C 0.87518(15) 0.32914(8) 0.34175(9) 0.0282(4) Uani 1 1 d . . .
H16 H 0.8807 0.3717 0.3612 0.034 Uiso 1 1 calc R . .
C17 C 0.89982(15) 0.27212(8) 0.37650(8) 0.0256(4) Uani 1 1 d . . .
H17 H 0.9208 0.2757 0.4198 0.031 Uiso 1 1 calc R . .
C18 C 0.89404(13) 0.20951(7) 0.34832(7) 0.0163(3) Uani 1 1 d . . .
H18 H 0.9118 0.1704 0.3721 0.020 Uiso 1 1 calc R . .
C19 C 0.78558(12) 0.06382(7) 0.29355(6) 0.0107(3) Uani 1 1 d . . .
C20 C 0.65611(12) 0.05755(7) 0.28806(7) 0.0143(3) Uani 1 1 d . . .
H20 H 0.6095 0.0854 0.2599 0.017 Uiso 1 1 calc R . .
C21 C 0.59516(13) 0.01087(8) 0.32354(7) 0.0175(3) Uani 1 1 d . . .
H21 H 0.5072 0.0064 0.3193 0.021 Uiso 1 1 calc R . .
C22 C 0.66312(14) -0.02925(8) 0.36514(7) 0.0197(3) Uani 1 1 d . . .
H22 H 0.6215 -0.0610 0.3897 0.024 Uiso 1 1 calc R . .
C23 C 0.79207(15) -0.02325(9) 0.37106(8) 0.0239(4) Uani 1 1 d . . .
H23 H 0.8381 -0.0508 0.3998 0.029 Uiso 1 1 calc R . .
C24 C 0.85359(13) 0.02287(8) 0.33506(7) 0.0177(3) Uani 1 1 d . . .
H24 H 0.9417 0.0265 0.3387 0.021 Uiso 1 1 calc R . .
N1 N 0.80122(10) 0.13640(6) 0.17999(5) 0.0122(3) Uani 1 1 d . . .
P1 P 0.76639(3) 0.088875(17) 0.120727(15) 0.00924(7) Uani 1 1 d . . .
P2 P 0.85863(3) 0.125391(16) 0.246743(15) 0.00827(7) Uani 1 1 d . . .
Se1 Se 0.777782(13) -0.015790(7) 0.133076(7) 0.01303(4) Uani 1 1 d . . .
O1 O 1.0000 0.09750(7) 0.2500 0.0111(3) Uani 1 2 d S . .
C25 C 1.0000 0.1129(3) 0.7500 0.0627(15) Uani 0.7284(16) 2 d SP . 1
H25A H 0.9271 0.0839 0.7405 0.075 Uiso 0.3642(8) 1 calc PR . 1
H25B H 1.0729 0.0839 0.7595 0.075 Uiso 0.3642(8) 1 calc PR . 1
Cl1 Cl 0.97121(7) 0.16269(4) 0.81525(3) 0.0439(2) Uani 0.7284(16) 1 d P . 1
C26 C 1.0000 0.1189 0.7500 0.063 Uani 0.27 2 d SPD . 2
H26A H 1.0854 0.1026 0.7466 0.094 Uiso 0.07 1 d P . 2
H26B H 0.9484 0.1026 0.7145 0.094 Uiso 0.07 1 d P . 2
H26C H 0.9662 0.1026 0.7889 0.094 Uiso 0.07 1 d P . 2
H26D H 0.9146 0.1026 0.7534 0.094 Uiso 0.07 1 d P . 2
H26E H 1.0516 0.1026 0.7855 0.094 Uiso 0.07 1 d P . 2
H26F H 1.0338 0.1026 0.7111 0.094 Uiso 0.07 1 d P . 2
C27 C 1.0000 0.1926 0.7500 0.016 Uani 0.27 2 d SPD . 2
N2 N 1.0000 0.2506 0.7500 0.015 Uani 0.27 2 d SPD . 2


_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
C1 C2 1.388(2) . ?
C1 C6 1.400(2) . ?
C1 P1 1.8186(14) . ?
C2 C3 1.396(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.393(2) . ?
C7 C8 1.398(2) . ?
C7 P1 1.8159(13) . ?
C8 C9 1.387(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.397(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.3963(19) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.395(2) . ?
C13 C18 1.396(2) . ?
C13 P2 1.7887(14) . ?
C14 C15 1.390(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.395(2) . ?
C19 C20 1.3970(18) . ?
C19 P2 1.7924(14) . ?
C20 C21 1.387(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
N1 P2 1.5517(12) . ?
N1 P1 1.6200(12) . ?
P1 Se1 2.1165(4) . ?
P2 O1 1.6175(6) . ?
O1 P2 1.6175(6) 2_755 ?
C25 Cl1 1.757(3) . ?
C25 Cl1 1.757(3) 2_756 ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 H26A 0.9470 . ?
C25 H26B 0.9470 . ?
C25 H26C 0.9470 . ?
C25 H26D 0.9470 . ?
C25 H26E 0.9470 . ?
C25 H26F 0.9470 . ?
Cl1 H26C 1.3307 . ?
Cl1 H26E 1.6279 . ?
C26 C27 1.4760 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C27 N2 1.1630 . ?

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
C2 C1 C6 119.48(13) . . ?
C2 C1 P1 121.19(11) . . ?
C6 C1 P1 119.17(11) . . ?
C1 C2 C3 120.24(14) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 119.99(14) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.00(14) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.22(15) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 120.05(14) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C12 C7 C8 119.83(12) . . ?
C12 C7 P1 120.78(10) . . ?
C8 C7 P1 119.36(11) . . ?
C9 C8 C7 120.07(14) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 119.87(14) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 120.28(13) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.02(14) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 119.92(13) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C18 120.25(13) . . ?
C14 C13 P2 119.45(11) . . ?
C18 C13 P2 120.28(11) . . ?
C15 C14 C13 119.85(15) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C14 119.83(15) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 120.41(15) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.36(15) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 119.27(14) . . ?
C17 C18 H18 120.4 . . ?
C13 C18 H18 120.4 . . ?
C24 C19 C20 119.62(13) . . ?
C24 C19 P2 122.18(10) . . ?
C20 C19 P2 118.20(10) . . ?
C21 C20 C19 120.38(13) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 119.74(13) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.31(14) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 120.12(14) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C19 119.83(13) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
P2 N1 P1 135.32(8) . . ?
N1 P1 C7 104.81(6) . . ?
N1 P1 C1 104.68(6) . . ?
C7 P1 C1 104.29(6) . . ?
N1 P1 Se1 118.28(4) . . ?
C7 P1 Se1 111.55(5) . . ?
C1 P1 Se1 112.02(5) . . ?
N1 P2 O1 115.18(5) . . ?
N1 P2 C13 107.09(6) . . ?
O1 P2 C13 106.68(6) . . ?
N1 P2 C19 116.66(6) . . ?
O1 P2 C19 99.82(6) . . ?
C13 P2 C19 110.98(6) . . ?
P2 O1 P2 139.58(9) . 2_755 ?
Cl1 C25 Cl1 110.9(3) . 2_756 ?
Cl1 C25 H25A 109.5 . . ?
Cl1 C25 H25A 109.5 2_756 . ?
Cl1 C25 H25B 109.5 . . ?
Cl1 C25 H25B 109.5 2_756 . ?
H25A C25 H25B 108.1 . . ?
Cl1 C25 H26A 112.9 . . ?
Cl1 C25 H26A 82.0 2_756 . ?
H25A C25 H26A 128.1 . . ?
H25B C25 H26A 29.0 . . ?
Cl1 C25 H26B 130.5 . . ?
Cl1 C25 H26B 66.4 2_756 . ?
H25A C25 H26B 43.4 . . ?
H25B C25 H26B 118.0 . . ?
H26A C25 H26B 115.3 . . ?
Cl1 C25 H26C 48.3 . . ?
Cl1 C25 H26C 156.0 2_756 . ?
H25A C25 H26C 73.9 . . ?
H25B C25 H26C 91.1 . . ?
H26A C25 H26C 115.3 . . ?
H26B C25 H26C 115.3 . . ?
Cl1 C25 H26D 82.0 . . ?
Cl1 C25 H26D 112.9 2_756 . ?
H25A C25 H26D 29.0 . . ?
H25B C25 H26D 128.1 . . ?
H26A C25 H26D 154.7 . . ?
H26B C25 H26D 58.4 . . ?
H26C C25 H26D 58.4 . . ?
Cl1 C25 H26E 66.4 . . ?
Cl1 C25 H26E 130.5 2_756 . ?
H25A C25 H26E 118.0 . . ?
H25B C25 H26E 43.4 . . ?
H26A C25 H26E 58.4 . . ?
H26B C25 H26E 154.7 . . ?
H26C C25 H26E 58.4 . . ?
H26D C25 H26E 115.3 . . ?
Cl1 C25 H26F 156.0 . . ?
Cl1 C25 H26F 48.3 2_756 . ?
H25A C25 H26F 91.1 . . ?
H25B C25 H26F 73.9 . . ?
H26A C25 H26F 58.4 . . ?
H26B C25 H26F 58.4 . . ?
H26C C25 H26F 154.7 . . ?
H26D C25 H26F 115.3 . . ?
H26E C25 H26F 115.3 . . ?
C25 Cl1 H26C 32.1 . . ?
C25 Cl1 H26E 32.2 . . ?
H26C Cl1 H26E 34.6 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26D 109.5 . . ?
H26A C26 H26D 141.1 . . ?
H26B C26 H26D 56.3 . . ?
H26C C26 H26D 56.3 . . ?
C27 C26 H26E 109.5 . . ?
H26A C26 H26E 56.3 . . ?
H26B C26 H26E 141.1 . . ?
H26C C26 H26E 56.3 . . ?
H26D C26 H26E 109.5 . . ?
C27 C26 H26F 109.5 . . ?
H26A C26 H26F 56.3 . . ?
H26B C26 H26F 56.3 . . ?
H26C C26 H26F 141.1 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
N2 C27 C26 180.0 . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        66.60
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.076
_database_code_depnum_ccdc_archive 'CCDC 999303'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_s3714ma_fe
#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------# 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H40 Fe N2 P4 Se4'
_chemical_formula_weight         1140.39

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'
P P 0.2955 0.4335 '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'
Se Se -0.7943 1.1372 '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                   10.0919(5)
_cell_length_b                   12.9751(6)
_cell_length_c                   18.0953(8)
_cell_angle_alpha                89.753(3)
_cell_angle_beta                 82.344(2)
_cell_angle_gamma                77.988(2)
_cell_volume                     2296.25(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    7757
_cell_measurement_theta_min      4.52
_cell_measurement_theta_max      68.55

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1128
_exptl_absorpt_coefficient_mu    7.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.308854
_exptl_absorpt_correction_T_max  0.4282
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14524
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.52
_diffrn_reflns_theta_max         68.54
_reflns_number_total             7985
_reflns_number_gt                7121
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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          
; 
 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)+(0.0608P)²+3.8386P] 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         7985
_refine_ls_number_parameters     535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1781
_refine_ls_wR_factor_gt          0.1703
_refine_ls_goodness_of_fit_ref   1.565
_refine_ls_restrained_S_all      1.565
_refine_ls_shift/su_max          0.000
_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
C1 C 0.7442(7) 0.7362(6) 0.1334(4) 0.0384(16) Uani 1 1 d . . .
C2 C 0.8065(9) 0.6489(8) 0.1699(4) 0.054(2) Uani 1 1 d . . .
H2 H 0.9031 0.6259 0.1616 0.065 Uiso 1 1 calc R . .
C3 C 0.7279(12) 0.5950(10) 0.2187(5) 0.076(3) Uani 1 1 d . . .
H3 H 0.7711 0.5344 0.2428 0.091 Uiso 1 1 calc R . .
C4 C 0.5883(13) 0.6286(11) 0.2323(5) 0.080(4) Uani 1 1 d . . .
H4 H 0.5347 0.5915 0.2653 0.096 Uiso 1 1 calc R . .
C5 C 0.5271(11) 0.7175(11) 0.1972(6) 0.079(4) Uani 1 1 d . . .
H5 H 0.4309 0.7420 0.2074 0.095 Uiso 1 1 calc R . .
C6 C 0.6029(8) 0.7714(8) 0.1474(5) 0.055(2) Uani 1 1 d . . .
H6 H 0.5591 0.8316 0.1231 0.066 Uiso 1 1 calc R . .
C7 C 0.7947(7) 0.7907(6) -0.0228(4) 0.0382(16) Uani 1 1 d . . .
C8 C 0.8694(9) 0.7125(8) -0.0727(4) 0.052(2) Uani 1 1 d . . .
H8 H 0.9465 0.6653 -0.0584 0.062 Uiso 1 1 calc R . .
C9 C 0.8332(11) 0.7021(10) -0.1431(5) 0.073(3) Uani 1 1 d . . .
H9 H 0.8840 0.6477 -0.1769 0.087 Uiso 1 1 calc R . .
C10 C 0.7199(12) 0.7737(10) -0.1636(5) 0.074(4) Uani 1 1 d . . .
H10 H 0.6945 0.7683 -0.2119 0.088 Uiso 1 1 calc R . .
C11 C 0.6472(11) 0.8498(8) -0.1155(6) 0.064(3) Uani 1 1 d . . .
H11 H 0.5708 0.8975 -0.1301 0.077 Uiso 1 1 calc R . .
C12 C 0.6825(9) 0.8595(7) -0.0445(5) 0.0499(19) Uani 1 1 d . . .
H12 H 0.6298 0.9132 -0.0109 0.060 Uiso 1 1 calc R . .
C13 C 1.1674(6) 0.7019(5) 0.1766(3) 0.0299(13) Uani 1 1 d . . .
C14 C 1.1925(8) 0.5920(6) 0.1819(4) 0.0416(16) Uani 1 1 d . . .
H14 H 1.2010 0.5488 0.1386 0.050 Uiso 1 1 calc R . .
C15 C 1.2050(8) 0.5466(6) 0.2509(4) 0.0456(17) Uani 1 1 d . . .
H15 H 1.2222 0.4722 0.2554 0.055 Uiso 1 1 calc R . .
C16 C 1.1917(7) 0.6126(7) 0.3138(4) 0.0437(17) Uani 1 1 d . . .
H16 H 1.1994 0.5824 0.3614 0.052 Uiso 1 1 calc R . .
C17 C 1.1683(7) 0.7176(6) 0.3079(4) 0.0420(16) Uani 1 1 d . . .
H17 H 1.1604 0.7605 0.3514 0.050 Uiso 1 1 calc R . .
C18 C 1.1553(7) 0.7651(6) 0.2392(4) 0.0377(15) Uani 1 1 d . . .
H18 H 1.1384 0.8396 0.2356 0.045 Uiso 1 1 calc R . .
C19 C 1.2713(7) 0.6803(6) 0.0185(3) 0.0347(14) Uani 1 1 d . . .
C20 C 1.2420(7) 0.5930(6) -0.0157(4) 0.0419(16) Uani 1 1 d . . .
H20 H 1.1541 0.5769 -0.0043 0.050 Uiso 1 1 calc R . .
C21 C 1.3397(9) 0.5301(7) -0.0660(4) 0.0518(19) Uani 1 1 d . . .
H21 H 1.3190 0.4710 -0.0894 0.062 Uiso 1 1 calc R . .
C22 C 1.4691(9) 0.5535(8) -0.0824(4) 0.054(2) Uani 1 1 d . . .
H22 H 1.5364 0.5109 -0.1176 0.065 Uiso 1 1 calc R . .
C23 C 1.4993(8) 0.6386(7) -0.0476(4) 0.051(2) Uani 1 1 d . . .
H23 H 1.5880 0.6536 -0.0580 0.061 Uiso 1 1 calc R . .
C24 C 1.4014(7) 0.7017(6) 0.0021(4) 0.0404(16) Uani 1 1 d . . .
H24 H 1.4227 0.7604 0.0255 0.048 Uiso 1 1 calc R . .
C25 C 0.7450(6) 0.2938(5) 0.4759(3) 0.0277(12) Uani 1 1 d . . .
C26 C 0.7402(7) 0.1919(6) 0.4969(4) 0.0372(15) Uani 1 1 d . . .
H26 H 0.8068 0.1345 0.4736 0.045 Uiso 1 1 calc R . .
C27 C 0.6404(8) 0.1730(7) 0.5510(4) 0.0454(17) Uani 1 1 d . . .
H27 H 0.6376 0.1027 0.5648 0.054 Uiso 1 1 calc R . .
C28 C 0.5440(7) 0.2558(7) 0.5855(4) 0.0437(17) Uani 1 1 d . . .
H28 H 0.4746 0.2423 0.6228 0.052 Uiso 1 1 calc R . .
C29 C 0.5478(7) 0.3587(7) 0.5659(4) 0.0445(17) Uani 1 1 d . . .
H29 H 0.4815 0.4158 0.5897 0.053 Uiso 1 1 calc R . .
C30 C 0.6506(7) 0.3771(6) 0.5107(4) 0.0363(15) Uani 1 1 d . . .
H30 H 0.6552 0.4473 0.4973 0.044 Uiso 1 1 calc R . .
C31 C 0.8060(6) 0.2729(5) 0.3166(3) 0.0299(13) Uani 1 1 d . . .
C32 C 0.8939(8) 0.2221(6) 0.2569(4) 0.0404(16) Uani 1 1 d . . .
H32 H 0.9889 0.2016 0.2603 0.048 Uiso 1 1 calc R . .
C33 C 0.8446(9) 0.2005(7) 0.1917(4) 0.052(2) Uani 1 1 d . . .
H33 H 0.9056 0.1662 0.1504 0.062 Uiso 1 1 calc R . .
C34 C 0.7064(9) 0.2295(7) 0.1877(4) 0.053(2) Uani 1 1 d . . .
H34 H 0.6716 0.2148 0.1435 0.063 Uiso 1 1 calc R . .
C35 C 0.6190(10) 0.2796(8) 0.2475(5) 0.059(2) Uani 1 1 d . . .
H35 H 0.5237 0.2985 0.2446 0.070 Uiso 1 1 calc R . .
C36 C 0.6676(8) 0.3028(7) 0.3119(4) 0.0446(17) Uani 1 1 d . . .
H36 H 0.6066 0.3390 0.3526 0.054 Uiso 1 1 calc R . .
C37 C 1.1403(6) 0.1849(5) 0.5320(3) 0.0269(12) Uani 1 1 d . . .
C38 C 1.0890(7) 0.0953(5) 0.5457(4) 0.0360(14) Uani 1 1 d . . .
H38 H 1.0563 0.0633 0.5066 0.043 Uiso 1 1 calc R . .
C39 C 1.0843(8) 0.0507(6) 0.6160(4) 0.0403(16) Uani 1 1 d . . .
H39 H 1.0474 -0.0105 0.6252 0.048 Uiso 1 1 calc R . .
C40 C 1.1340(7) 0.0966(6) 0.6719(4) 0.0412(16) Uani 1 1 d . . .
H40 H 1.1331 0.0658 0.7197 0.049 Uiso 1 1 calc R . .
C41 C 1.1847(7) 0.1862(6) 0.6595(4) 0.0401(16) Uani 1 1 d . . .
H41 H 1.2166 0.2179 0.6990 0.048 Uiso 1 1 calc R . .
C42 C 1.1897(6) 0.2312(5) 0.5893(4) 0.0325(13) Uani 1 1 d . . .
H42 H 1.2263 0.2926 0.5805 0.039 Uiso 1 1 calc R . .
C43 C 1.2842(6) 0.1353(5) 0.3847(3) 0.0301(13) Uani 1 1 d . . .
C44 C 1.2580(7) 0.0760(5) 0.3282(3) 0.0351(14) Uani 1 1 d . . .
H44 H 1.1670 0.0831 0.3174 0.042 Uiso 1 1 calc R . .
C45 C 1.3645(8) 0.0048(6) 0.2863(4) 0.0437(17) Uani 1 1 d . . .
H45 H 1.3458 -0.0362 0.2471 0.052 Uiso 1 1 calc R . .
C46 C 1.4955(8) -0.0057(6) 0.3020(4) 0.0473(18) Uani 1 1 d . . .
H46 H 1.5680 -0.0528 0.2726 0.057 Uiso 1 1 calc R . .
C47 C 1.5233(8) 0.0515(7) 0.3599(6) 0.060(2) Uani 1 1 d . . .
H47 H 1.6142 0.0419 0.3713 0.072 Uiso 1 1 calc R . .
C48 C 1.4186(7) 0.1232(6) 0.4019(5) 0.0451(17) Uani 1 1 d . . .
H48 H 1.4376 0.1632 0.4415 0.054 Uiso 1 1 calc R . .
Fe1 Fe 1.0000 1.0000 0.0000 0.0085(2) Uani 1 2 d S . .
Fe2 Fe 1.0000 0.5000 0.5000 0.0036(2) Uani 1 2 d S . .
N1 N 1.0017(6) 0.7419(4) 0.0629(3) 0.0349(12) Uani 1 1 d . . .
N2 N 1.0137(5) 0.2289(4) 0.4033(3) 0.0292(11) Uani 1 1 d . . .
P1 P 0.84818(16) 0.80309(13) 0.06817(8) 0.0306(3) Uani 1 1 d . . .
P2 P 1.14196(16) 0.75918(13) 0.08540(8) 0.0292(3) Uani 1 1 d . . .
P3 P 0.87331(15) 0.31024(12) 0.39834(8) 0.0246(3) Uani 1 1 d . . .
P4 P 1.15072(15) 0.23230(12) 0.43715(8) 0.0247(3) Uani 1 1 d . . .
Se1 Se 0.79927(8) 0.96743(6) 0.10383(4) 0.0431(2) Uani 1 1 d . . .
Se2 Se 1.17638(8) 0.91920(6) 0.09078(4) 0.0406(2) Uani 1 1 d . . .
Se3 Se 0.87950(7) 0.47532(5) 0.38271(4) 0.03112(19) Uani 1 1 d . . .
Se4 Se 1.22688(7) 0.37722(5) 0.43167(4) 0.03133(19) 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
C1 C2 1.386(12) . ?
C1 C6 1.393(11) . ?
C1 P1 1.813(7) . ?
C2 C3 1.391(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.374(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(14) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.386(12) . ?
C7 C12 1.388(11) . ?
C7 P1 1.817(6) . ?
C8 C9 1.387(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.406(16) . ?
C9 H9 0.9500 . ?
C10 C11 1.344(16) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(12) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.379(10) . ?
C13 C14 1.401(10) . ?
C13 P2 1.833(6) . ?
C14 C15 1.387(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.404(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.339(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(10) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.391(10) . ?
C19 C20 1.395(10) . ?
C19 P2 1.804(7) . ?
C20 C21 1.377(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(11) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.375(9) . ?
C25 C26 1.383(10) . ?
C25 P3 1.822(6) . ?
C26 C27 1.368(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.378(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.399(10) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.377(10) . ?
C31 C36 1.384(10) . ?
C31 P3 1.815(6) . ?
C32 C33 1.391(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.374(13) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(10) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.376(9) . ?
C37 C42 1.396(9) . ?
C37 P4 1.818(6) . ?
C38 C39 1.395(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.377(11) . ?
C39 H39 0.9500 . ?
C40 C41 1.371(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.396(10) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.367(9) . ?
C43 C48 1.409(10) . ?
C43 P4 1.807(6) . ?
C44 C45 1.400(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.369(12) . ?
C45 H45 0.9500 . ?
C46 C47 1.379(12) . ?
C46 H46 0.9500 . ?
C47 C48 1.393(10) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
Fe1 Se2 2.6369(7) . ?
Fe1 Se2 2.6370(7) 2_775 ?
Fe1 Se1 2.6736(8) 2_775 ?
Fe1 Se1 2.6736(8) . ?
Fe2 Se3 2.6346(6) 2_766 ?
Fe2 Se3 2.6346(6) . ?
Fe2 Se4 2.6559(7) . ?
Fe2 Se4 2.6559(7) 2_766 ?
N1 P1 1.578(6) . ?
N1 P2 1.583(6) . ?
N2 P4 1.595(5) . ?
N2 P3 1.593(5) . ?
P1 Se1 2.1669(18) . ?
P2 Se2 2.1800(18) . ?
P3 Se3 2.1720(16) . ?
P4 Se4 2.1717(16) . ?

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
C2 C1 C6 119.6(8) . . ?
C2 C1 P1 119.4(6) . . ?
C6 C1 P1 120.9(7) . . ?
C1 C2 C3 120.2(9) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 120.5(11) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.0(9) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 121.5(10) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C1 119.1(10) . . ?
C5 C6 H6 120.5 . . ?
C1 C6 H6 120.5 . . ?
C8 C7 C12 118.9(7) . . ?
C8 C7 P1 119.5(6) . . ?
C12 C7 P1 121.7(6) . . ?
C7 C8 C9 121.0(9) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C10 C9 C8 118.6(10) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C11 C10 C9 120.6(8) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 120.8(10) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C7 120.1(9) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C18 C13 C14 120.5(6) . . ?
C18 C13 P2 121.1(5) . . ?
C14 C13 P2 118.3(5) . . ?
C15 C14 C13 119.7(7) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 118.8(7) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C17 C16 C15 121.0(6) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 121.2(7) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C13 C18 C17 118.8(7) . . ?
C13 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C24 C19 C20 119.0(7) . . ?
C24 C19 P2 121.8(6) . . ?
C20 C19 P2 119.2(5) . . ?
C21 C20 C19 120.5(7) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 119.7(8) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C23 C22 C21 120.0(7) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.2(7) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 120.6(7) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
C30 C25 C26 119.9(6) . . ?
C30 C25 P3 122.8(5) . . ?
C26 C25 P3 117.3(5) . . ?
C27 C26 C25 120.5(7) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 120.1(7) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 120.3(7) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 119.1(7) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C25 C30 C29 120.0(7) . . ?
C25 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C36 119.9(6) . . ?
C32 C31 P3 120.0(5) . . ?
C36 C31 P3 119.9(5) . . ?
C31 C32 C33 120.5(7) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 119.3(8) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C33 C34 C35 120.0(7) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.9(8) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C31 119.4(7) . . ?
C35 C36 H36 120.3 . . ?
C31 C36 H36 120.3 . . ?
C38 C37 C42 119.5(6) . . ?
C38 C37 P4 117.5(5) . . ?
C42 C37 P4 123.0(5) . . ?
C39 C38 C37 121.0(6) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C40 119.1(7) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
C41 C40 C39 120.8(6) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C40 C41 C42 120.4(6) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C37 C42 C41 119.3(6) . . ?
C37 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C44 C43 C48 120.0(6) . . ?
C44 C43 P4 121.6(5) . . ?
C48 C43 P4 118.4(5) . . ?
C43 C44 C45 120.3(7) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C44 119.9(7) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C47 120.5(7) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C48 C47 C46 120.3(8) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C43 118.9(7) . . ?
C47 C48 H48 120.5 . . ?
C43 C48 H48 120.5 . . ?
Se2 Fe1 Se2 180.00(3) . 2_775 ?
Se2 Fe1 Se1 91.62(3) . 2_775 ?
Se2 Fe1 Se1 88.38(3) 2_775 2_775 ?
Se2 Fe1 Se1 88.38(3) . . ?
Se2 Fe1 Se1 91.62(3) 2_775 . ?
Se1 Fe1 Se1 179.999(1) 2_775 . ?
Se3 Fe2 Se3 180.0 2_766 . ?
Se3 Fe2 Se4 91.39(2) 2_766 . ?
Se3 Fe2 Se4 88.61(2) . . ?
Se3 Fe2 Se4 88.61(2) 2_766 2_766 ?
Se3 Fe2 Se4 91.39(2) . 2_766 ?
Se4 Fe2 Se4 180.0 . 2_766 ?
P1 N1 P2 138.8(4) . . ?
P4 N2 P3 135.3(3) . . ?
N1 P1 C1 108.4(3) . . ?
N1 P1 C7 107.1(3) . . ?
C1 P1 C7 106.8(3) . . ?
N1 P1 Se1 118.2(2) . . ?
C1 P1 Se1 106.3(2) . . ?
C7 P1 Se1 109.5(3) . . ?
N1 P2 C19 104.7(3) . . ?
N1 P2 C13 109.9(3) . . ?
C19 P2 C13 106.1(3) . . ?
N1 P2 Se2 118.8(2) . . ?
C19 P2 Se2 110.1(2) . . ?
C13 P2 Se2 106.6(2) . . ?
N2 P3 C31 107.2(3) . . ?
N2 P3 C25 110.6(3) . . ?
C31 P3 C25 104.1(3) . . ?
N2 P3 Se3 118.1(2) . . ?
C31 P3 Se3 104.2(2) . . ?
C25 P3 Se3 111.4(2) . . ?
N2 P4 C43 106.3(3) . . ?
N2 P4 C37 110.4(3) . . ?
C43 P4 C37 104.6(3) . . ?
N2 P4 Se4 119.1(2) . . ?
C43 P4 Se4 105.3(2) . . ?
C37 P4 Se4 110.1(2) . . ?
P1 Se1 Fe1 88.28(5) . . ?
P2 Se2 Fe1 95.91(5) . . ?
P3 Se3 Fe2 97.01(4) . . ?
P4 Se4 Fe2 96.35(4) . . ?

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
C6 C1 C2 C3 1.8(12) . . . . ?
P1 C1 C2 C3 -178.3(7) . . . . ?
C1 C2 C3 C4 -1.2(14) . . . . ?
C2 C3 C4 C5 -0.5(15) . . . . ?
C3 C4 C5 C6 1.6(15) . . . . ?
C4 C5 C6 C1 -1.1(14) . . . . ?
C2 C1 C6 C5 -0.6(11) . . . . ?
P1 C1 C6 C5 179.4(6) . . . . ?
C12 C7 C8 C9 -0.3(12) . . . . ?
P1 C7 C8 C9 -178.6(7) . . . . ?
C7 C8 C9 C10 0.9(13) . . . . ?
C8 C9 C10 C11 -0.8(13) . . . . ?
C9 C10 C11 C12 0.1(14) . . . . ?
C10 C11 C12 C7 0.6(13) . . . . ?
C8 C7 C12 C11 -0.5(12) . . . . ?
P1 C7 C12 C11 177.9(6) . . . . ?
C18 C13 C14 C15 0.2(11) . . . . ?
P2 C13 C14 C15 -176.6(6) . . . . ?
C13 C14 C15 C16 0.1(11) . . . . ?
C14 C15 C16 C17 -0.4(12) . . . . ?
C15 C16 C17 C18 0.5(12) . . . . ?
C14 C13 C18 C17 -0.1(10) . . . . ?
P2 C13 C18 C17 176.5(5) . . . . ?
C16 C17 C18 C13 -0.2(11) . . . . ?
C24 C19 C20 C21 -1.2(11) . . . . ?
P2 C19 C20 C21 -178.7(6) . . . . ?
C19 C20 C21 C22 0.4(12) . . . . ?
C20 C21 C22 C23 0.9(13) . . . . ?
C21 C22 C23 C24 -1.4(13) . . . . ?
C22 C23 C24 C19 0.6(12) . . . . ?
C20 C19 C24 C23 0.7(11) . . . . ?
P2 C19 C24 C23 178.2(6) . . . . ?
C30 C25 C26 C27 1.4(10) . . . . ?
P3 C25 C26 C27 -175.3(5) . . . . ?
C25 C26 C27 C28 -0.4(11) . . . . ?
C26 C27 C28 C29 -0.3(11) . . . . ?
C27 C28 C29 C30 0.1(11) . . . . ?
C26 C25 C30 C29 -1.7(10) . . . . ?
P3 C25 C30 C29 174.9(5) . . . . ?
C28 C29 C30 C25 0.9(10) . . . . ?
C36 C31 C32 C33 0.0(11) . . . . ?
P3 C31 C32 C33 -174.9(6) . . . . ?
C31 C32 C33 C34 -0.7(13) . . . . ?
C32 C33 C34 C35 0.3(14) . . . . ?
C33 C34 C35 C36 0.8(14) . . . . ?
C34 C35 C36 C31 -1.5(14) . . . . ?
C32 C31 C36 C35 1.1(12) . . . . ?
P3 C31 C36 C35 176.0(7) . . . . ?
C42 C37 C38 C39 0.7(10) . . . . ?
P4 C37 C38 C39 176.6(5) . . . . ?
C37 C38 C39 C40 -1.0(11) . . . . ?
C38 C39 C40 C41 1.5(11) . . . . ?
C39 C40 C41 C42 -1.5(11) . . . . ?
C38 C37 C42 C41 -0.7(9) . . . . ?
P4 C37 C42 C41 -176.4(5) . . . . ?
C40 C41 C42 C37 1.1(10) . . . . ?
C48 C43 C44 C45 -1.4(11) . . . . ?
P4 C43 C44 C45 177.1(5) . . . . ?
C43 C44 C45 C46 0.1(11) . . . . ?
C44 C45 C46 C47 1.6(13) . . . . ?
C45 C46 C47 C48 -2.0(14) . . . . ?
C46 C47 C48 C43 0.7(14) . . . . ?
C44 C43 C48 C47 1.0(12) . . . . ?
P4 C43 C48 C47 -177.6(7) . . . . ?
P2 N1 P1 C1 -111.4(6) . . . . ?
P2 N1 P1 C7 133.6(6) . . . . ?
P2 N1 P1 Se1 9.6(7) . . . . ?
C2 C1 P1 N1 2.0(7) . . . . ?
C6 C1 P1 N1 -178.0(6) . . . . ?
C2 C1 P1 C7 117.1(6) . . . . ?
C6 C1 P1 C7 -62.9(7) . . . . ?
C2 C1 P1 Se1 -126.0(6) . . . . ?
C6 C1 P1 Se1 54.0(6) . . . . ?
C8 C7 P1 N1 18.0(7) . . . . ?
C12 C7 P1 N1 -160.3(6) . . . . ?
C8 C7 P1 C1 -98.0(7) . . . . ?
C12 C7 P1 C1 83.7(7) . . . . ?
C8 C7 P1 Se1 147.3(6) . . . . ?
C12 C7 P1 Se1 -31.1(6) . . . . ?
P1 N1 P2 C19 -152.0(6) . . . . ?
P1 N1 P2 C13 94.4(6) . . . . ?
P1 N1 P2 Se2 -28.7(7) . . . . ?
C24 C19 P2 N1 156.7(6) . . . . ?
C20 C19 P2 N1 -25.8(6) . . . . ?
C24 C19 P2 C13 -87.0(6) . . . . ?
C20 C19 P2 C13 90.5(6) . . . . ?
C24 C19 P2 Se2 27.9(6) . . . . ?
C20 C19 P2 Se2 -154.6(5) . . . . ?
C18 C13 P2 N1 -107.7(6) . . . . ?
C14 C13 P2 N1 69.0(6) . . . . ?
C18 C13 P2 C19 139.7(5) . . . . ?
C14 C13 P2 C19 -43.6(6) . . . . ?
C18 C13 P2 Se2 22.3(6) . . . . ?
C14 C13 P2 Se2 -160.9(5) . . . . ?
P4 N2 P3 C31 153.0(5) . . . . ?
P4 N2 P3 C25 -94.1(5) . . . . ?
P4 N2 P3 Se3 35.8(6) . . . . ?
C32 C31 P3 N2 -28.0(6) . . . . ?
C36 C31 P3 N2 157.0(6) . . . . ?
C32 C31 P3 C25 -145.2(6) . . . . ?
C36 C31 P3 C25 39.9(7) . . . . ?
C32 C31 P3 Se3 98.0(6) . . . . ?
C36 C31 P3 Se3 -77.0(6) . . . . ?
C30 C25 P3 N2 143.4(5) . . . . ?
C26 C25 P3 N2 -40.0(6) . . . . ?
C30 C25 P3 C31 -101.7(6) . . . . ?
C26 C25 P3 C31 74.9(6) . . . . ?
C30 C25 P3 Se3 10.0(6) . . . . ?
C26 C25 P3 Se3 -173.4(4) . . . . ?
P3 N2 P4 C43 -154.4(5) . . . . ?
P3 N2 P4 C37 92.8(5) . . . . ?
P3 N2 P4 Se4 -35.9(6) . . . . ?
C44 C43 P4 N2 0.0(6) . . . . ?
C48 C43 P4 N2 178.5(6) . . . . ?
C44 C43 P4 C37 116.8(6) . . . . ?
C48 C43 P4 C37 -64.7(6) . . . . ?
C44 C43 P4 Se4 -127.2(5) . . . . ?
C48 C43 P4 Se4 51.3(6) . . . . ?
C38 C37 P4 N2 44.3(6) . . . . ?
C42 C37 P4 N2 -139.9(5) . . . . ?
C38 C37 P4 C43 -69.6(6) . . . . ?
C42 C37 P4 C43 106.2(5) . . . . ?
C38 C37 P4 Se4 177.7(4) . . . . ?
C42 C37 P4 Se4 -6.5(6) . . . . ?
N1 P1 Se1 Fe1 51.4(3) . . . . ?
C1 P1 Se1 Fe1 173.4(2) . . . . ?
C7 P1 Se1 Fe1 -71.5(2) . . . . ?
Se2 Fe1 Se1 P1 -78.85(5) . . . . ?
Se2 Fe1 Se1 P1 101.15(5) 2_775 . . . ?
Se1 Fe1 Se1 P1 -127(81) 2_775 . . . ?
N1 P2 Se2 Fe1 -23.2(3) . . . . ?
C19 P2 Se2 Fe1 97.4(2) . . . . ?
C13 P2 Se2 Fe1 -148.0(2) . . . . ?
Se2 Fe1 Se2 P2 -4(51) 2_775 . . . ?
Se1 Fe1 Se2 P2 -112.42(5) 2_775 . . . ?
Se1 Fe1 Se2 P2 67.58(5) . . . . ?
N2 P3 Se3 Fe2 -56.1(2) . . . . ?
C31 P3 Se3 Fe2 -175.0(2) . . . . ?
C25 P3 Se3 Fe2 73.4(2) . . . . ?
Se3 Fe2 Se3 P3 131(27) 2_766 . . . ?
Se4 Fe2 Se3 P3 69.46(5) . . . . ?
Se4 Fe2 Se3 P3 -110.54(5) 2_766 . . . ?
N2 P4 Se4 Fe2 55.5(2) . . . . ?
C43 P4 Se4 Fe2 174.5(2) . . . . ?
C37 P4 Se4 Fe2 -73.3(2) . . . . ?
Se3 Fe2 Se4 P4 111.21(5) 2_766 . . . ?
Se3 Fe2 Se4 P4 -68.79(5) . . . . ?
Se4 Fe2 Se4 P4 50(24) 2_766 . . . ?

_diffrn_measured_fraction_theta_max 0.944
_diffrn_reflns_theta_full        66.60
_diffrn_measured_fraction_theta_full 0.952
_refine_diff_density_max         5.157
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.187
# start Validation Reply Form
_vrf_PLAT211_I                   
;
PROBLEM: ADP of Atom Fe2     is N.P.D. or (nearly) 2D ...          ?     
RESPONSE:Fe has problems modelling the data
;
_vrf_PLAT973_I                   
;
PROBLEM: Large Calcd. Positive Residual Density on    Fe2       5.30 eA-3 
RESPONSE:Fe has problems modelling the data
;
# end Validation Reply Form 
_database_code_depnum_ccdc_archive 'CCDC 999304'
