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

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  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
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#  except for the purpose of generating routine backup copies
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data_compound3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H96 Fe2 N6 O2'
_chemical_formula_weight         1093.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables 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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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                   10.825(2)
_cell_length_b                   11.204(2)
_cell_length_c                   15.079(3)
_cell_angle_alpha                93.14(3)
_cell_angle_beta                 108.64(3)
_cell_angle_gamma                114.81(3)
_cell_volume                     1534.7(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            orange-brown
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             590
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9745
_exptl_absorpt_correction_T_max  0.9897
_exptl_absorpt_process_details   XDS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi scan'
_diffrn_detector_area_resol_mean 10
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15092
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         25.20
_reflns_number_total             5169
_reflns_number_gt                4439
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Blu-Ice (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CifTAB

_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. 
 During the course of refinement it was found that the oxygen atoms at the
 core of the molecule were disordered over two sites giving rise to 
 square planar (major) and tetrahedral (minor) geometries for the two Fe
 centres. This site disorder as modelled with a ratio of ca. 92/8, and 
 both disordered sets of O atoms were refined anisotropically.
 The low value (93.4%) for completeness of data to theta = 25.2 deg. arises 
 from hardware constraints associated with the diffractometer used at the 
 Australian Synchrotron and is common for triclinic data sets on that instrument. 
 Its minimum crystal to detector distance is 72 mm and its
 goniometer only rotates about the phi axis.
 
;

_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)+(0.0343P)²+1.6552P] 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         5169
_refine_ls_number_parameters     354
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0985
_refine_ls_wR_factor_gt          0.0946
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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 0.51773(4) 0.56628(3) 0.57548(2) 0.01552(11) Uani 1 1 d D . .
O1 O 0.38421(19) 0.51219(17) 0.45699(11) 0.0213(5) Uani 0.936(5) 1 d P . 1
N1 N 0.4489(2) 0.66769(18) 0.64182(13) 0.0166(4) Uani 1 1 d . . .
C1 C 0.5643(2) 0.7015(2) 0.72496(16) 0.0173(5) Uani 1 1 d . . .
N2 N 0.6434(2) 0.64217(18) 0.71207(13) 0.0172(4) Uani 1 1 d . . .
C2 C 0.5400(3) 0.8859(2) 0.80226(17) 0.0209(5) Uani 1 1 d . . .
H2 H 0.4751 0.8708 0.7340 0.025 Uiso 1 1 calc R . .
N3 N 0.5941(2) 0.78371(18) 0.80735(13) 0.0168(4) Uani 1 1 d . . .
C3 C 0.4462(3) 0.8648(3) 0.86258(19) 0.0293(6) Uani 1 1 d . . .
H3A H 0.3533 0.7802 0.8316 0.035 Uiso 1 1 calc R . .
H3B H 0.4213 0.9401 0.8655 0.035 Uiso 1 1 calc R . .
C4 C 0.5264(3) 0.8575(3) 0.96509(19) 0.0302(6) Uani 1 1 d . . .
H4A H 0.4611 0.8396 1.0014 0.036 Uiso 1 1 calc R . .
H4B H 0.6151 0.9448 0.9985 0.036 Uiso 1 1 calc R . .
C5 C 0.5714(3) 0.7439(2) 0.96146(17) 0.0256(5) Uani 1 1 d . . .
H5A H 0.6259 0.7420 1.0276 0.031 Uiso 1 1 calc R . .
H5B H 0.4818 0.6561 0.9330 0.031 Uiso 1 1 calc R . .
C6 C 0.6675(3) 0.7632(2) 0.90256(15) 0.0200(5) Uani 1 1 d . . .
H6 H 0.6712 0.6763 0.8906 0.024 Uiso 1 1 calc R . .
C7 C 0.6665(3) 1.0298(2) 0.83065(19) 0.0276(6) Uani 1 1 d . . .
H7A H 0.7284 1.0499 0.8987 0.041 Uiso 1 1 calc R . .
H7B H 0.6263 1.0938 0.8197 0.041 Uiso 1 1 calc R . .
H7C H 0.7256 1.0375 0.7917 0.041 Uiso 1 1 calc R . .
C8 C 0.8255(3) 0.8711(3) 0.95889(18) 0.0318(6) Uani 1 1 d . . .
H8A H 0.8787 0.8946 0.9155 0.048 Uiso 1 1 calc R . .
H8B H 0.8742 0.8363 1.0096 0.048 Uiso 1 1 calc R . .
H8C H 0.8252 0.9514 0.9877 0.048 Uiso 1 1 calc R . .
C9 C 0.3063(2) 0.6479(2) 0.63405(15) 0.0175(5) Uani 1 1 d . . .
C10 C 0.2463(3) 0.7246(2) 0.58231(16) 0.0195(5) Uani 1 1 d . . .
C11 C 0.1035(3) 0.6986(2) 0.56971(17) 0.0236(5) Uani 1 1 d . . .
H11 H 0.0618 0.7486 0.5336 0.028 Uiso 1 1 calc R . .
C12 C 0.0208(3) 0.6014(2) 0.60849(18) 0.0260(5) Uani 1 1 d . . .
H12 H -0.0765 0.5848 0.5993 0.031 Uiso 1 1 calc R . .
C13 C 0.0823(3) 0.5290(2) 0.66090(17) 0.0239(5) Uani 1 1 d . . .
H13 H 0.0264 0.4638 0.6888 0.029 Uiso 1 1 calc R . .
C14 C 0.2227(3) 0.5481(2) 0.67408(16) 0.0202(5) Uani 1 1 d . . .
C15 C 0.3338(3) 0.8368(2) 0.54123(17) 0.0236(5) Uani 1 1 d . . .
H15 H 0.4364 0.8483 0.5633 0.028 Uiso 1 1 calc R . .
C16 C 0.2673(3) 0.7966(3) 0.43174(19) 0.0362(6) Uani 1 1 d . . .
H16A H 0.2661 0.7116 0.4107 0.054 Uiso 1 1 calc R . .
H16B H 0.3265 0.8672 0.4058 0.054 Uiso 1 1 calc R . .
H16C H 0.1666 0.7850 0.4086 0.054 Uiso 1 1 calc R . .
C17 C 0.3410(3) 0.9716(3) 0.5763(2) 0.0360(6) Uani 1 1 d . . .
H17A H 0.2412 0.9619 0.5567 0.054 Uiso 1 1 calc R . .
H17B H 0.3976 1.0408 0.5481 0.054 Uiso 1 1 calc R . .
H17C H 0.3889 0.9982 0.6464 0.054 Uiso 1 1 calc R . .
C18 C 0.2807(3) 0.4588(2) 0.72643(17) 0.0231(5) Uani 1 1 d . . .
H18 H 0.3901 0.5122 0.7572 0.028 Uiso 1 1 calc R . .
C19 C 0.2454(3) 0.3348(3) 0.6560(2) 0.0319(6) Uani 1 1 d . . .
H19A H 0.1385 0.2799 0.6249 0.048 Uiso 1 1 calc R . .
H19B H 0.2883 0.2814 0.6907 0.048 Uiso 1 1 calc R . .
H19C H 0.2866 0.3636 0.6071 0.048 Uiso 1 1 calc R . .
C20 C 0.2229(3) 0.4155(3) 0.80607(19) 0.0327(6) Uani 1 1 d . . .
H20A H 0.2326 0.4942 0.8451 0.049 Uiso 1 1 calc R . .
H20B H 0.2800 0.3766 0.8467 0.049 Uiso 1 1 calc R . .
H20C H 0.1192 0.3482 0.7772 0.049 Uiso 1 1 calc R . .
C21 C 0.7917(3) 0.6770(2) 0.76792(15) 0.0176(5) Uani 1 1 d . . .
C22 C 0.9078(3) 0.7954(2) 0.76462(16) 0.0200(5) Uani 1 1 d . . .
C23 C 1.0510(3) 0.8209(3) 0.81772(17) 0.0266(5) Uani 1 1 d . . .
H23 H 1.1308 0.8997 0.8161 0.032 Uiso 1 1 calc R . .
C24 C 1.0798(3) 0.7337(3) 0.87284(19) 0.0310(6) Uani 1 1 d . . .
H24 H 1.1785 0.7536 0.9090 0.037 Uiso 1 1 calc R . .
C25 C 0.9649(3) 0.6178(3) 0.87526(17) 0.0269(5) Uani 1 1 d . . .
H25 H 0.9855 0.5584 0.9131 0.032 Uiso 1 1 calc R . .
C26 C 0.8191(3) 0.5869(2) 0.82292(16) 0.0204(5) Uani 1 1 d . . .
C27 C 0.8778(3) 0.8908(2) 0.70320(17) 0.0220(5) Uani 1 1 d . . .
H27 H 0.7758 0.8757 0.6922 0.026 Uiso 1 1 calc R . .
C28 C 0.8839(4) 0.8584(3) 0.60565(19) 0.0350(6) Uani 1 1 d . . .
H28A H 0.9842 0.8769 0.6140 0.052 Uiso 1 1 calc R . .
H28B H 0.8546 0.9144 0.5647 0.052 Uiso 1 1 calc R . .
H28C H 0.8166 0.7631 0.5756 0.052 Uiso 1 1 calc R . .
C29 C 0.9827(3) 1.0397(3) 0.7509(2) 0.0350(6) Uani 1 1 d . . .
H29A H 0.9792 1.0595 0.8140 0.052 Uiso 1 1 calc R . .
H29B H 0.9528 1.0961 0.7106 0.052 Uiso 1 1 calc R . .
H29C H 1.0830 1.0588 0.7587 0.052 Uiso 1 1 calc R . .
C30 C 0.6920(3) 0.4591(2) 0.82401(17) 0.0232(5) Uani 1 1 d . . .
H30 H 0.6054 0.4769 0.8108 0.028 Uiso 1 1 calc R . .
C31 C 0.6504(3) 0.3436(3) 0.74396(19) 0.0352(6) Uani 1 1 d . . .
H31A H 0.6294 0.3707 0.6824 0.053 Uiso 1 1 calc R . .
H31B H 0.5630 0.2644 0.7421 0.053 Uiso 1 1 calc R . .
H31C H 0.7321 0.3217 0.7560 0.053 Uiso 1 1 calc R . .
C32 C 0.7221(3) 0.4182(3) 0.92095(19) 0.0340(6) Uani 1 1 d . . .
H32A H 0.8009 0.3921 0.9334 0.051 Uiso 1 1 calc R . .
H32B H 0.6327 0.3418 0.9196 0.051 Uiso 1 1 calc R . .
H32C H 0.7520 0.4944 0.9718 0.051 Uiso 1 1 calc R . .
O1A O 0.580(3) 0.6100(8) 0.4801(11) 0.028(8) Uani 0.064(5) 1 d PD . 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
Fe1 O1 1.7732(19) . ?
Fe1 O1A 1.784(8) . ?
Fe1 O1 1.7909(17) 2_666 ?
Fe1 O1A 1.795(8) 2_666 ?
Fe1 N2 1.965(2) . ?
Fe1 N1 1.9772(19) . ?
Fe1 C1 2.427(2) . ?
Fe1 Fe1 2.4753(10) 2_666 ?
O1 Fe1 1.7909(17) 2_666 ?
N1 C1 1.351(3) . ?
N1 C9 1.429(3) . ?
C1 N2 1.336(3) . ?
C1 N3 1.365(3) . ?
N2 C21 1.419(3) . ?
C2 N3 1.484(3) . ?
C2 C3 1.525(3) . ?
C2 C7 1.535(3) . ?
C2 H2 1.0000 . ?
N3 C6 1.485(3) . ?
C3 C4 1.538(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.546(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.530(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C8 1.527(4) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.410(3) . ?
C9 C14 1.417(3) . ?
C10 C11 1.392(4) . ?
C10 C15 1.524(3) . ?
C11 C12 1.384(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(4) . ?
C13 H13 0.9500 . ?
C14 C18 1.522(3) . ?
C15 C16 1.528(4) . ?
C15 C17 1.535(4) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.529(3) . ?
C18 C20 1.536(3) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.408(3) . ?
C21 C22 1.411(3) . ?
C22 C23 1.391(3) . ?
C22 C27 1.521(3) . ?
C23 C24 1.386(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.396(4) . ?
C25 H25 0.9500 . ?
C26 C30 1.519(3) . ?
C27 C28 1.524(3) . ?
C27 C29 1.532(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.525(3) . ?
C30 C32 1.532(3) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O1A Fe1 1.795(8) 2_666 ?

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 Fe1 O1A 62.0(8) . . ?
O1 Fe1 O1 92.03(8) . 2_666 ?
O1A Fe1 O1 60.8(8) . 2_666 ?
O1 Fe1 O1A 61.0(8) . 2_666 ?
O1A Fe1 O1A 92.5(3) . 2_666 ?
O1 Fe1 O1A 61.4(8) 2_666 2_666 ?
O1 Fe1 N2 168.94(8) . . ?
O1A Fe1 N2 123.9(7) . . ?
O1 Fe1 N2 99.04(8) 2_666 . ?
O1A Fe1 N2 124.9(7) 2_666 . ?
O1 Fe1 N1 101.82(8) . . ?
O1A Fe1 N1 125.5(6) . . ?
O1 Fe1 N1 166.13(8) 2_666 . ?
O1A Fe1 N1 126.4(7) 2_666 . ?
N2 Fe1 N1 67.11(8) . . ?
O1 Fe1 C1 135.60(8) . . ?
O1A Fe1 C1 131.8(3) . . ?
O1 Fe1 C1 132.32(8) 2_666 . ?
O1A Fe1 C1 135.6(3) 2_666 . ?
N2 Fe1 C1 33.35(8) . . ?
N1 Fe1 C1 33.81(8) . . ?
O1 Fe1 Fe1 46.31(6) . 2_666 ?
O1A Fe1 Fe1 46.4(3) . 2_666 ?
O1 Fe1 Fe1 45.72(6) 2_666 2_666 ?
O1A Fe1 Fe1 46.1(3) 2_666 2_666 ?
N2 Fe1 Fe1 144.75(6) . 2_666 ?
N1 Fe1 Fe1 148.13(6) . 2_666 ?
C1 Fe1 Fe1 177.43(6) . 2_666 ?
Fe1 O1 Fe1 87.97(8) . 2_666 ?
C1 N1 C9 125.26(19) . . ?
C1 N1 Fe1 91.67(14) . . ?
C9 N1 Fe1 133.17(14) . . ?
N2 C1 N1 108.43(19) . . ?
N2 C1 N3 126.4(2) . . ?
N1 C1 N3 125.1(2) . . ?
N2 C1 Fe1 53.99(11) . . ?
N1 C1 Fe1 54.52(11) . . ?
N3 C1 Fe1 176.87(16) . . ?
C1 N2 C21 127.89(19) . . ?
C1 N2 Fe1 92.66(14) . . ?
C21 N2 Fe1 134.33(15) . . ?
N3 C2 C3 109.94(19) . . ?
N3 C2 C7 111.7(2) . . ?
C3 C2 C7 112.4(2) . . ?
N3 C2 H2 107.5 . . ?
C3 C2 H2 107.5 . . ?
C7 C2 H2 107.5 . . ?
C1 N3 C2 119.80(18) . . ?
C1 N3 C6 120.61(18) . . ?
C2 N3 C6 119.32(18) . . ?
C2 C3 C4 111.7(2) . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
C3 C4 C5 109.8(2) . . ?
C3 C4 H4A 109.7 . . ?
C5 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
C5 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C6 C5 C4 112.0(2) . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
N3 C6 C8 115.6(2) . . ?
N3 C6 C5 109.28(19) . . ?
C8 C6 C5 111.48(19) . . ?
N3 C6 H6 106.7 . . ?
C8 C6 H6 106.7 . . ?
C5 C6 H6 106.7 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 120.0(2) . . ?
C10 C9 N1 119.3(2) . . ?
C14 C9 N1 120.6(2) . . ?
C11 C10 C9 119.0(2) . . ?
C11 C10 C15 119.0(2) . . ?
C9 C10 C15 122.0(2) . . ?
C12 C11 C10 121.6(2) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C13 118.8(2) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C12 C13 C14 122.3(2) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C13 C14 C9 118.3(2) . . ?
C13 C14 C18 120.0(2) . . ?
C9 C14 C18 121.6(2) . . ?
C10 C15 C16 109.8(2) . . ?
C10 C15 C17 111.9(2) . . ?
C16 C15 C17 110.6(2) . . ?
C10 C15 H15 108.1 . . ?
C16 C15 H15 108.1 . . ?
C17 C15 H15 108.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 C19 110.9(2) . . ?
C14 C18 C20 112.9(2) . . ?
C19 C18 C20 110.1(2) . . ?
C14 C18 H18 107.6 . . ?
C19 C18 H18 107.6 . . ?
C20 C18 H18 107.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 121.3(2) . . ?
C26 C21 N2 117.9(2) . . ?
C22 C21 N2 120.7(2) . . ?
C23 C22 C21 117.9(2) . . ?
C23 C22 C27 120.9(2) . . ?
C21 C22 C27 121.2(2) . . ?
C24 C23 C22 121.5(2) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C25 C24 C23 120.0(2) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.9(2) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C21 118.4(2) . . ?
C25 C26 C30 121.4(2) . . ?
C21 C26 C30 120.2(2) . . ?
C22 C27 C28 110.4(2) . . ?
C22 C27 C29 113.2(2) . . ?
C28 C27 C29 109.9(2) . . ?
C22 C27 H27 107.7 . . ?
C28 C27 H27 107.7 . . ?
C29 C27 H27 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 C31 110.5(2) . . ?
C26 C30 C32 113.3(2) . . ?
C31 C30 C32 110.5(2) . . ?
C26 C30 H30 107.4 . . ?
C31 C30 H30 107.4 . . ?
C32 C30 H30 107.4 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Fe1 O1A Fe1 87.5(3) . 2_666 ?

_diffrn_measured_fraction_theta_max 0.934
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 0.934
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.054
_database_code_depnum_ccdc_archive 'CCDC 1009399'
#######################################################################
#
#                 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_compound4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H96 Fe2 N6 S2'
_chemical_formula_weight         1125.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables 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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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                   10.5693(6)
_cell_length_b                   11.0058(5)
_cell_length_c                   15.7090(9)
_cell_angle_alpha                70.277(3)
_cell_angle_beta                 70.682(3)
_cell_angle_gamma                69.339(3)
_cell_volume                     1562.30(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             606
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_process_details   'Sortav (Blessing)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex X8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20281
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         27.50
_reflns_number_total             7126
_reflns_number_gt                5418
_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, 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)+(0.0129P)²+3.3533P] 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         7126
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1195
_refine_ls_wR_factor_gt          0.1112
_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 0.93277(4) 0.93704(4) 0.58074(3) 0.01241(11) Uani 1 1 d . . .
S1 S 1.15783(8) 0.90295(8) 0.52722(5) 0.01781(17) Uani 1 1 d . . .
N1 N 0.8530(2) 0.9391(2) 0.71550(16) 0.0130(5) Uani 1 1 d . . .
N2 N 0.8389(2) 0.7908(2) 0.65682(16) 0.0130(5) Uani 1 1 d . . .
N3 N 0.7343(3) 0.7748(2) 0.82068(17) 0.0165(5) Uani 1 1 d . . .
C1 C 0.8052(3) 0.8320(3) 0.7352(2) 0.0136(6) Uani 1 1 d . . .
C2 C 0.6397(3) 0.6968(3) 0.8303(2) 0.0240(7) Uani 1 1 d . . .
H2 H 0.6569 0.6814 0.7677 0.029 Uiso 1 1 calc R . .
C3 C 0.6740(4) 0.5595(3) 0.8972(3) 0.0359(9) Uani 1 1 d . . .
H3A H 0.7627 0.5031 0.8671 0.043 Uiso 1 1 calc R . .
H3B H 0.6000 0.5157 0.9102 0.043 Uiso 1 1 calc R . .
C4 C 0.6873(4) 0.5669(4) 0.9891(3) 0.0441(11) Uani 1 1 d . . .
H4A H 0.5960 0.6141 1.0232 0.053 Uiso 1 1 calc R . .
H4B H 0.7162 0.4752 1.0284 0.053 Uiso 1 1 calc R . .
C5 C 0.7942(4) 0.6412(4) 0.9702(3) 0.0372(9) Uani 1 1 d . . .
H5A H 0.8868 0.5896 0.9406 0.045 Uiso 1 1 calc R . .
H5B H 0.8000 0.6479 1.0299 0.045 Uiso 1 1 calc R . .
C6 C 0.7574(3) 0.7820(3) 0.9066(2) 0.0211(7) Uani 1 1 d . . .
H6 H 0.8412 0.8163 0.8870 0.025 Uiso 1 1 calc R . .
C7 C 0.6397(4) 0.8765(4) 0.9598(2) 0.0298(8) Uani 1 1 d . . .
H7A H 0.6169 0.9656 0.9175 0.045 Uiso 1 1 calc R . .
H7B H 0.6690 0.8827 1.0108 0.045 Uiso 1 1 calc R . .
H7C H 0.5575 0.8420 0.9852 0.045 Uiso 1 1 calc R . .
C8 C 0.4870(3) 0.7731(4) 0.8565(3) 0.0303(8) Uani 1 1 d . . .
H8A H 0.4693 0.8601 0.8112 0.046 Uiso 1 1 calc R . .
H8B H 0.4649 0.7871 0.9188 0.046 Uiso 1 1 calc R . .
H8C H 0.4284 0.7211 0.8565 0.046 Uiso 1 1 calc R . .
C9 C 0.8116(3) 1.0358(3) 0.76773(19) 0.0143(6) Uani 1 1 d . . .
C10 C 0.6853(3) 1.1374(3) 0.7666(2) 0.0177(6) Uani 1 1 d . . .
C11 C 0.6528(4) 1.2309(3) 0.8170(2) 0.0249(7) Uani 1 1 d . . .
H11 H 0.5680 1.3001 0.8171 0.030 Uiso 1 1 calc R . .
C12 C 0.7404(4) 1.2260(3) 0.8670(2) 0.0284(8) Uani 1 1 d . . .
H12 H 0.7142 1.2892 0.9028 0.034 Uiso 1 1 calc R . .
C13 C 0.8660(4) 1.1293(3) 0.8649(2) 0.0256(8) Uani 1 1 d . . .
H13 H 0.9273 1.1278 0.8981 0.031 Uiso 1 1 calc R . .
C14 C 0.9044(3) 1.0339(3) 0.8151(2) 0.0195(7) Uani 1 1 d . . .
C15 C 1.0453(3) 0.9326(4) 0.8112(2) 0.0258(7) Uani 1 1 d . . .
H15 H 1.0453 0.8611 0.7853 0.031 Uiso 1 1 calc R . .
C16 C 1.1584(4) 0.9988(5) 0.7448(3) 0.0425(10) Uani 1 1 d . . .
H16A H 1.2495 0.9324 0.7425 0.064 Uiso 1 1 calc R . .
H16B H 1.1575 1.0725 0.7669 0.064 Uiso 1 1 calc R . .
H16C H 1.1408 1.0340 0.6824 0.064 Uiso 1 1 calc R . .
C17 C 1.0787(4) 0.8643(5) 0.9073(3) 0.0422(10) Uani 1 1 d . . .
H17A H 1.1708 0.7996 0.9002 0.063 Uiso 1 1 calc R . .
H17B H 1.0083 0.8177 0.9481 0.063 Uiso 1 1 calc R . .
H17C H 1.0782 0.9323 0.9348 0.063 Uiso 1 1 calc R . .
C18 C 0.5871(3) 1.1507(3) 0.7101(2) 0.0200(7) Uani 1 1 d . . .
H18 H 0.6235 1.0722 0.6819 0.024 Uiso 1 1 calc R . .
C19 C 0.5826(4) 1.2794(3) 0.6311(2) 0.0266(7) Uani 1 1 d . . .
H19A H 0.5192 1.2873 0.5948 0.040 Uiso 1 1 calc R . .
H19B H 0.6762 1.2760 0.5904 0.040 Uiso 1 1 calc R . .
H19C H 0.5495 1.3572 0.6575 0.040 Uiso 1 1 calc R . .
C20 C 0.4396(3) 1.1529(4) 0.7694(3) 0.0300(8) Uani 1 1 d . . .
H20A H 0.3804 1.1604 0.7302 0.045 Uiso 1 1 calc R . .
H20B H 0.4020 1.2299 0.7970 0.045 Uiso 1 1 calc R . .
H20C H 0.4415 1.0698 0.8191 0.045 Uiso 1 1 calc R . .
C21 C 0.8543(3) 0.6605(3) 0.64888(19) 0.0149(6) Uani 1 1 d . . .
C22 C 0.9664(3) 0.5513(3) 0.6725(2) 0.0209(7) Uani 1 1 d . . .
C23 C 0.9809(4) 0.4292(3) 0.6566(2) 0.0285(8) Uani 1 1 d . . .
H23 H 1.0553 0.3540 0.6732 0.034 Uiso 1 1 calc R . .
C24 C 0.8898(4) 0.4153(4) 0.6175(3) 0.0350(9) Uani 1 1 d . . .
H24 H 0.9021 0.3316 0.6067 0.042 Uiso 1 1 calc R . .
C25 C 0.7812(4) 0.5228(4) 0.5942(2) 0.0294(8) Uani 1 1 d . . .
H25 H 0.7191 0.5125 0.5667 0.035 Uiso 1 1 calc R . .
C26 C 0.7597(3) 0.6463(3) 0.6097(2) 0.0214(7) Uani 1 1 d . . .
C27 C 0.6380(3) 0.7627(4) 0.5833(2) 0.0265(8) Uani 1 1 d . . .
H27 H 0.6257 0.8329 0.6147 0.032 Uiso 1 1 calc R . .
C28 C 0.6702(4) 0.8241(4) 0.4788(3) 0.0407(10) Uani 1 1 d . . .
H28A H 0.5911 0.8997 0.4628 0.061 Uiso 1 1 calc R . .
H28B H 0.6868 0.7563 0.4459 0.061 Uiso 1 1 calc R . .
H28C H 0.7535 0.8559 0.4601 0.061 Uiso 1 1 calc R . .
C29 C 0.5021(4) 0.7239(5) 0.6160(3) 0.0427(10) Uani 1 1 d . . .
H29A H 0.4269 0.8028 0.5981 0.064 Uiso 1 1 calc R . .
H29B H 0.4805 0.6896 0.6839 0.064 Uiso 1 1 calc R . .
H29C H 0.5112 0.6542 0.5870 0.064 Uiso 1 1 calc R . .
C30 C 1.0764(4) 0.5624(4) 0.7090(2) 0.0285(8) Uani 1 1 d . . .
H30 H 1.0455 0.6527 0.7220 0.034 Uiso 1 1 calc R . .
C31 C 1.2149(4) 0.5513(4) 0.6365(3) 0.0351(9) Uani 1 1 d . . .
H31A H 1.2018 0.6193 0.5784 0.053 Uiso 1 1 calc R . .
H31B H 1.2492 0.4619 0.6247 0.053 Uiso 1 1 calc R . .
H31C H 1.2828 0.5654 0.6595 0.053 Uiso 1 1 calc R . .
C32 C 1.0979(4) 0.4563(5) 0.7992(3) 0.0523(12) Uani 1 1 d . . .
H32A H 1.0093 0.4636 0.8464 0.078 Uiso 1 1 calc R . .
H32B H 1.1667 0.4702 0.8215 0.078 Uiso 1 1 calc R . .
H32C H 1.1314 0.3669 0.7874 0.078 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 N1 2.008(2) . ?
Fe1 N2 2.012(2) . ?
Fe1 S1 2.1824(9) 2_776 ?
Fe1 S1 2.1831(9) . ?
Fe1 C1 2.466(3) . ?
Fe1 Fe1 2.6471(8) 2_776 ?
S1 Fe1 2.1824(9) 2_776 ?
N1 C1 1.346(4) . ?
N1 C9 1.421(3) . ?
N2 C1 1.349(4) . ?
N2 C21 1.429(4) . ?
N3 C1 1.363(4) . ?
N3 C2 1.476(4) . ?
N3 C6 1.480(4) . ?
C2 C3 1.521(5) . ?
C2 C8 1.522(5) . ?
C3 C4 1.528(6) . ?
C4 C5 1.516(5) . ?
C5 C6 1.529(5) . ?
C6 C7 1.521(4) . ?
C9 C14 1.405(4) . ?
C9 C10 1.408(4) . ?
C10 C11 1.388(4) . ?
C10 C18 1.516(4) . ?
C11 C12 1.375(5) . ?
C12 C13 1.377(5) . ?
C13 C14 1.387(4) . ?
C14 C15 1.509(5) . ?
C15 C16 1.525(5) . ?
C15 C17 1.538(5) . ?
C18 C20 1.526(4) . ?
C18 C19 1.535(4) . ?
C21 C22 1.404(4) . ?
C21 C26 1.408(4) . ?
C22 C23 1.395(4) . ?
C22 C30 1.512(5) . ?
C23 C24 1.372(5) . ?
C24 C25 1.371(5) . ?
C25 C26 1.388(4) . ?
C26 C27 1.517(5) . ?
C27 C29 1.519(5) . ?
C27 C28 1.522(5) . ?
C30 C31 1.524(5) . ?
C30 C32 1.526(5) . ?

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
N1 Fe1 N2 66.18(9) . . ?
N1 Fe1 S1 120.56(7) . 2_776 ?
N2 Fe1 S1 119.70(7) . 2_776 ?
N1 Fe1 S1 117.69(7) . . ?
N2 Fe1 S1 124.03(7) . . ?
S1 Fe1 S1 105.35(3) 2_776 . ?
N1 Fe1 C1 33.04(9) . . ?
N2 Fe1 C1 33.13(9) . . ?
S1 Fe1 C1 126.68(7) 2_776 . ?
S1 Fe1 C1 127.80(7) . . ?
N1 Fe1 Fe1 143.36(7) . 2_776 ?
N2 Fe1 Fe1 150.45(7) . 2_776 ?
S1 Fe1 Fe1 52.68(2) 2_776 2_776 ?
S1 Fe1 Fe1 52.66(2) . 2_776 ?
C1 Fe1 Fe1 176.32(7) . 2_776 ?
Fe1 S1 Fe1 74.65(3) 2_776 . ?
C1 N1 C9 128.3(2) . . ?
C1 N1 Fe1 92.55(17) . . ?
C9 N1 Fe1 135.67(19) . . ?
C1 N2 C21 128.1(2) . . ?
C1 N2 Fe1 92.27(17) . . ?
C21 N2 Fe1 134.17(18) . . ?
C1 N3 C2 121.1(2) . . ?
C1 N3 C6 120.6(2) . . ?
C2 N3 C6 118.2(2) . . ?
N1 C1 N2 109.0(2) . . ?
N1 C1 N3 125.2(3) . . ?
N2 C1 N3 125.8(3) . . ?
N1 C1 Fe1 54.41(14) . . ?
N2 C1 Fe1 54.59(14) . . ?
N3 C1 Fe1 179.6(2) . . ?
N3 C2 C3 111.0(3) . . ?
N3 C2 C8 112.3(3) . . ?
C3 C2 C8 112.2(3) . . ?
C2 C3 C4 112.7(3) . . ?
C5 C4 C3 109.8(3) . . ?
C4 C5 C6 111.9(3) . . ?
N3 C6 C7 115.5(3) . . ?
N3 C6 C5 110.0(3) . . ?
C7 C6 C5 110.9(3) . . ?
C14 C9 C10 120.5(3) . . ?
C14 C9 N1 118.4(3) . . ?
C10 C9 N1 121.0(3) . . ?
C11 C10 C9 118.1(3) . . ?
C11 C10 C18 119.4(3) . . ?
C9 C10 C18 122.5(3) . . ?
C12 C11 C10 121.7(3) . . ?
C11 C12 C13 119.8(3) . . ?
C12 C13 C14 121.0(3) . . ?
C13 C14 C9 118.9(3) . . ?
C13 C14 C15 119.6(3) . . ?
C9 C14 C15 121.5(3) . . ?
C14 C15 C16 109.9(3) . . ?
C14 C15 C17 113.4(3) . . ?
C16 C15 C17 110.3(3) . . ?
C10 C18 C20 112.4(3) . . ?
C10 C18 C19 109.9(3) . . ?
C20 C18 C19 109.1(3) . . ?
C22 C21 C26 120.4(3) . . ?
C22 C21 N2 121.3(3) . . ?
C26 C21 N2 118.1(3) . . ?
C23 C22 C21 118.4(3) . . ?
C23 C22 C30 118.7(3) . . ?
C21 C22 C30 122.9(3) . . ?
C24 C23 C22 121.4(3) . . ?
C25 C24 C23 119.7(3) . . ?
C24 C25 C26 121.6(3) . . ?
C25 C26 C21 118.5(3) . . ?
C25 C26 C27 120.1(3) . . ?
C21 C26 C27 121.5(3) . . ?
C26 C27 C29 112.8(3) . . ?
C26 C27 C28 110.4(3) . . ?
C29 C27 C28 110.8(3) . . ?
C22 C30 C31 110.7(3) . . ?
C22 C30 C32 112.5(3) . . ?
C31 C30 C32 109.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.080
_database_code_depnum_ccdc_archive 'CCDC 1009400'
#######################################################################
#
#                 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_compound5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H96 Fe2 N6 Se2'
_chemical_formula_weight         1219.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables 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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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                   10.640(2)
_cell_length_b                   11.020(2)
_cell_length_c                   15.800(3)
_cell_angle_alpha                70.48(3)
_cell_angle_beta                 70.70(3)
_cell_angle_gamma                69.44(3)
_cell_volume                     1586.5(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             642
_exptl_absorpt_coefficient_mu    1.646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8527
_exptl_absorpt_correction_T_max  0.9967
_exptl_absorpt_process_details   XDS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71080
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean 10
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30094
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5543
_reflns_number_gt                5294
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Blu-Ice (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CifTAB

_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)+(0.0333P)²+1.5222P] 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         5543
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0795
_refine_ls_wR_factor_gt          0.0789
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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
Se1 Se 0.331534(19) 0.09812(2) 0.469889(13) 0.01810(8) Uani 1 1 d . . .
Fe1 Fe 0.56806(3) 0.06501(3) 0.416914(18) 0.01312(9) Uani 1 1 d . . .
N1 N 0.64804(16) 0.06209(16) 0.28270(11) 0.0139(3) Uani 1 1 d . . .
N2 N 0.65937(16) 0.21263(16) 0.34104(11) 0.0140(3) Uani 1 1 d . . .
C26 C 0.7372(2) 0.3566(2) 0.38932(15) 0.0216(4) Uani 1 1 d . . .
C2 C 0.7424(2) 0.2186(2) 0.09277(14) 0.0226(4) Uani 1 1 d . . .
H2 H 0.6590 0.1847 0.1120 0.027 Uiso 1 1 calc R . .
C21 C 0.6439(2) 0.3426(2) 0.34946(13) 0.0160(4) Uani 1 1 d . . .
N3 N 0.76511(18) 0.22715(17) 0.17806(12) 0.0177(4) Uani 1 1 d . . .
C9 C 0.6896(2) -0.03505(19) 0.23072(13) 0.0157(4) Uani 1 1 d . . .
C14 C 0.5964(2) -0.0329(2) 0.18358(14) 0.0207(4) Uani 1 1 d . . .
C1 C 0.69432(18) 0.17019(19) 0.26322(13) 0.0129(4) Uani 1 1 d . . .
C10 C 0.8147(2) -0.1365(2) 0.23137(14) 0.0188(4) Uani 1 1 d . . .
C8 C 0.8606(3) 0.1231(2) 0.03997(16) 0.0308(5) Uani 1 1 d . . .
H8A H 0.8819 0.0342 0.0819 0.046 Uiso 1 1 calc R . .
H8B H 0.9428 0.1568 0.0157 0.046 Uiso 1 1 calc R . .
H8C H 0.8327 0.1174 -0.0115 0.046 Uiso 1 1 calc R . .
C25 C 0.7163(3) 0.4798(2) 0.40533(18) 0.0311(5) Uani 1 1 d . . .
H25 H 0.7778 0.4897 0.4330 0.037 Uiso 1 1 calc R . .
C6 C 0.8596(2) 0.3046(2) 0.16896(16) 0.0247(5) Uani 1 1 d . . .
H6 H 0.8417 0.3209 0.2310 0.030 Uiso 1 1 calc R . .
C30 C 0.4231(2) 0.4402(2) 0.28950(17) 0.0291(5) Uani 1 1 d . . .
H30 H 0.4530 0.3497 0.2771 0.035 Uiso 1 1 calc R . .
C22 C 0.5326(2) 0.4515(2) 0.32630(14) 0.0201(4) Uani 1 1 d . . .
C18 C 0.9130(2) -0.1511(2) 0.28776(15) 0.0201(4) Uani 1 1 d . . .
H18 H 0.8770 -0.0734 0.3165 0.024 Uiso 1 1 calc R . .
C29 C 0.8301(3) 0.1834(3) 0.5203(2) 0.0419(6) Uani 1 1 d . . .
H29A H 0.9094 0.1090 0.5358 0.063 Uiso 1 1 calc R . .
H29B H 0.7471 0.1512 0.5419 0.063 Uiso 1 1 calc R . .
H29C H 0.8156 0.2534 0.5505 0.063 Uiso 1 1 calc R . .
C20 C 0.9182(2) -0.2797(2) 0.36562(16) 0.0271(5) Uani 1 1 d . . .
H20A H 0.9823 -0.2881 0.4011 0.041 Uiso 1 1 calc R . .
H20B H 0.9500 -0.3569 0.3389 0.041 Uiso 1 1 calc R . .
H20C H 0.8256 -0.2762 0.4067 0.041 Uiso 1 1 calc R . .
C27 C 0.8581(2) 0.2403(2) 0.41571(18) 0.0290(5) Uani 1 1 d . . .
H27 H 0.8683 0.1682 0.3869 0.035 Uiso 1 1 calc R . .
C19 C 1.0601(2) -0.1522(2) 0.22832(18) 0.0298(5) Uani 1 1 d . . .
H19A H 1.1195 -0.1623 0.2676 0.045 Uiso 1 1 calc R . .
H19B H 1.0580 -0.0679 0.1806 0.045 Uiso 1 1 calc R . .
H19C H 1.0967 -0.2270 0.1988 0.045 Uiso 1 1 calc R . .
C11 C 0.8475(2) -0.2299(2) 0.18029(16) 0.0251(5) Uani 1 1 d . . .
H11 H 0.9320 -0.2986 0.1798 0.030 Uiso 1 1 calc R . .
C15 C 0.4545(2) 0.0675(2) 0.18889(16) 0.0260(5) Uani 1 1 d . . .
H15 H 0.4522 0.1371 0.2174 0.031 Uiso 1 1 calc R . .
C31 C 0.2842(3) 0.4540(3) 0.3609(2) 0.0350(6) Uani 1 1 d . . .
H31A H 0.2150 0.4468 0.3358 0.052 Uiso 1 1 calc R . .
H31B H 0.2545 0.5412 0.3753 0.052 Uiso 1 1 calc R . .
H31C H 0.2941 0.3828 0.4175 0.052 Uiso 1 1 calc R . .
C16 C 0.3431(3) -0.0024(3) 0.25185(19) 0.0398(6) Uani 1 1 d . . .
H16A H 0.3639 -0.0467 0.3126 0.060 Uiso 1 1 calc R . .
H16B H 0.3413 -0.0691 0.2243 0.060 Uiso 1 1 calc R . .
H16C H 0.2527 0.0638 0.2590 0.060 Uiso 1 1 calc R . .
C13 C 0.6344(3) -0.1281(2) 0.13373(16) 0.0277(5) Uani 1 1 d . . .
H13 H 0.5730 -0.1270 0.1013 0.033 Uiso 1 1 calc R . .
C7 C 1.0118(2) 0.2285(2) 0.14337(18) 0.0318(5) Uani 1 1 d . . .
H7A H 1.0286 0.1413 0.1878 0.048 Uiso 1 1 calc R . .
H7B H 1.0695 0.2799 0.1448 0.048 Uiso 1 1 calc R . .
H7C H 1.0349 0.2154 0.0810 0.048 Uiso 1 1 calc R . .
C24 C 0.6083(3) 0.5876(2) 0.38185(19) 0.0339(6) Uani 1 1 d . . .
H24 H 0.5960 0.6712 0.3928 0.041 Uiso 1 1 calc R . .
C12 C 0.7600(3) -0.2244(2) 0.13048(16) 0.0303(5) Uani 1 1 d . . .
H12 H 0.7860 -0.2866 0.0941 0.036 Uiso 1 1 calc R . .
C23 C 0.5182(3) 0.5735(2) 0.34241(17) 0.0298(5) Uani 1 1 d . . .
H23 H 0.4445 0.6484 0.3258 0.036 Uiso 1 1 calc R . .
C28 C 0.9944(3) 0.2801(3) 0.3791(2) 0.0432(7) Uani 1 1 d . . .
H28A H 1.0698 0.2025 0.3969 0.065 Uiso 1 1 calc R . .
H28B H 0.9867 0.3519 0.4056 0.065 Uiso 1 1 calc R . .
H28C H 1.0139 0.3113 0.3115 0.065 Uiso 1 1 calc R . .
C17 C 0.4227(3) 0.1384(3) 0.09386(19) 0.0430(7) Uani 1 1 d . . .
H17A H 0.3309 0.2023 0.1014 0.065 Uiso 1 1 calc R . .
H17B H 0.4244 0.0721 0.0645 0.065 Uiso 1 1 calc R . .
H17C H 0.4923 0.1860 0.0549 0.065 Uiso 1 1 calc R . .
C5 C 0.8254(3) 0.4414(2) 0.1018(2) 0.0394(7) Uani 1 1 d . . .
H5A H 0.7373 0.4977 0.1315 0.047 Uiso 1 1 calc R . .
H5B H 0.8988 0.4854 0.0889 0.047 Uiso 1 1 calc R . .
C4 C 0.8127(3) 0.4340(3) 0.0107(2) 0.0472(7) Uani 1 1 d . . .
H4A H 0.7833 0.5255 -0.0279 0.057 Uiso 1 1 calc R . .
H4B H 0.9036 0.3877 -0.0234 0.057 Uiso 1 1 calc R . .
C3 C 0.7073(3) 0.3586(3) 0.02924(18) 0.0392(6) Uani 1 1 d . . .
H3A H 0.7027 0.3511 -0.0303 0.047 Uiso 1 1 calc R . .
H3B H 0.6149 0.4102 0.0580 0.047 Uiso 1 1 calc R . .
C32 C 0.4033(3) 0.5456(4) 0.1993(2) 0.0541(9) Uani 1 1 d . . .
H32A H 0.4918 0.5377 0.1529 0.081 Uiso 1 1 calc R . .
H32B H 0.3699 0.6351 0.2107 0.081 Uiso 1 1 calc R . .
H32C H 0.3354 0.5316 0.1766 0.081 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
Se1 Fe1 2.3095(7) . ?
Se1 Fe1 2.3103(10) 2_656 ?
Fe1 N1 2.0138(17) . ?
Fe1 N2 2.0161(18) . ?
Fe1 Se1 2.3103(10) 2_656 ?
N1 C1 1.350(3) . ?
N1 C9 1.425(2) . ?
N2 C1 1.352(3) . ?
N2 C21 1.430(2) . ?
C26 C25 1.392(3) . ?
C26 C21 1.411(3) . ?
C26 C27 1.520(3) . ?
C2 N3 1.483(3) . ?
C2 C3 1.528(3) . ?
C2 C8 1.532(3) . ?
C21 C22 1.404(3) . ?
N3 C1 1.367(3) . ?
N3 C6 1.478(3) . ?
C9 C10 1.406(3) . ?
C9 C14 1.414(3) . ?
C14 C13 1.389(3) . ?
C14 C15 1.522(3) . ?
C10 C11 1.396(3) . ?
C10 C18 1.522(3) . ?
C25 C24 1.378(4) . ?
C6 C7 1.526(3) . ?
C6 C5 1.528(3) . ?
C30 C22 1.520(3) . ?
C30 C31 1.528(4) . ?
C30 C32 1.532(4) . ?
C22 C23 1.398(3) . ?
C18 C20 1.533(3) . ?
C18 C19 1.534(3) . ?
C29 C27 1.526(4) . ?
C27 C28 1.534(3) . ?
C11 C12 1.380(3) . ?
C15 C16 1.529(4) . ?
C15 C17 1.531(3) . ?
C13 C12 1.382(4) . ?
C24 C23 1.377(4) . ?
C5 C4 1.520(4) . ?
C4 C3 1.519(4) . ?

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
Fe1 Se1 Fe1 72.56(3) . 2_656 ?
N1 Fe1 N2 66.27(7) . . ?
N1 Fe1 Se1 116.28(6) . . ?
N2 Fe1 Se1 123.85(6) . . ?
N1 Fe1 Se1 120.57(5) . 2_656 ?
N2 Fe1 Se1 118.05(5) . 2_656 ?
Se1 Fe1 Se1 107.44(3) . 2_656 ?
C1 N1 C9 128.59(16) . . ?
C1 N1 Fe1 92.35(12) . . ?
C9 N1 Fe1 135.70(13) . . ?
C1 N2 C21 128.62(17) . . ?
C1 N2 Fe1 92.19(12) . . ?
C21 N2 Fe1 134.28(13) . . ?
C25 C26 C21 118.8(2) . . ?
C25 C26 C27 119.7(2) . . ?
C21 C26 C27 121.52(19) . . ?
N3 C2 C3 109.69(19) . . ?
N3 C2 C8 115.37(19) . . ?
C3 C2 C8 110.71(19) . . ?
C22 C21 C26 120.30(19) . . ?
C22 C21 N2 121.40(18) . . ?
C26 C21 N2 118.08(18) . . ?
C1 N3 C6 120.87(17) . . ?
C1 N3 C2 120.40(17) . . ?
C6 N3 C2 118.64(17) . . ?
C10 C9 C14 120.42(18) . . ?
C10 C9 N1 121.46(18) . . ?
C14 C9 N1 117.95(18) . . ?
C13 C14 C9 118.7(2) . . ?
C13 C14 C15 119.5(2) . . ?
C9 C14 C15 121.77(18) . . ?
N1 C1 N2 109.19(17) . . ?
N1 C1 N3 125.07(17) . . ?
N2 C1 N3 125.74(17) . . ?
C11 C10 C9 118.4(2) . . ?
C11 C10 C18 118.83(19) . . ?
C9 C10 C18 122.75(18) . . ?
C24 C25 C26 121.3(2) . . ?
N3 C6 C7 112.75(18) . . ?
N3 C6 C5 110.4(2) . . ?
C7 C6 C5 112.33(19) . . ?
C22 C30 C31 110.73(19) . . ?
C22 C30 C32 112.4(2) . . ?
C31 C30 C32 108.7(2) . . ?
C23 C22 C21 118.4(2) . . ?
C23 C22 C30 118.7(2) . . ?
C21 C22 C30 122.76(19) . . ?
C10 C18 C20 110.35(18) . . ?
C10 C18 C19 112.48(18) . . ?
C20 C18 C19 109.17(18) . . ?
C26 C27 C29 110.9(2) . . ?
C26 C27 C28 111.9(2) . . ?
C29 C27 C28 110.4(2) . . ?
C12 C11 C10 121.4(2) . . ?
C14 C15 C16 109.7(2) . . ?
C14 C15 C17 113.0(2) . . ?
C16 C15 C17 110.1(2) . . ?
C12 C13 C14 121.2(2) . . ?
C23 C24 C25 119.6(2) . . ?
C11 C12 C13 119.8(2) . . ?
C24 C23 C22 121.6(2) . . ?
C4 C5 C6 113.2(2) . . ?
C3 C4 C5 109.8(2) . . ?
C4 C3 C2 112.5(2) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.070
_database_code_depnum_ccdc_archive 'CCDC 1009401'
