# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

 
data_cmpd5 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C60 H72 B2 Fe2 Ga2 N4 O8' 
_chemical_formula_weight          1249.98 
 
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' 
 'B'  'B'   0.0013   0.0007 
 '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' 
 'Ga'  'Ga'   0.2307   1.6083 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    P2(1)/n 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y-1/2, z-1/2' 
 
_cell_length_a                    13.9550(11) 
_cell_length_b                    11.3797(8) 
_cell_length_c                    20.3233(16) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  109.513(4) 
_cell_angle_gamma                 90.00 
_cell_volume                      3042.1(4) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     123(2) 
_cell_measurement_reflns_used     9899
_cell_measurement_theta_min       2.37
_cell_measurement_theta_max       29.01
 
_exptl_crystal_description        'block' 
_exptl_crystal_colour             'colourless' 
_exptl_crystal_size_max           0.10 
_exptl_crystal_size_mid           0.08 
_exptl_crystal_size_min           0.07 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.365 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1296 
_exptl_absorpt_coefficient_mu     1.398 
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   0.870 
_exptl_absorpt_correction_T_max   0.908 
_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             48391 
_diffrn_reflns_av_R_equivalents   0.0422 
_diffrn_reflns_av_sigmaI/netI     0.0361 
_diffrn_reflns_limit_h_min        -19 
_diffrn_reflns_limit_h_max        19 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -27 
_diffrn_reflns_limit_l_max        27 
_diffrn_reflns_theta_min          3.05 
_diffrn_reflns_theta_max          29.38 
_reflns_number_total              8293 
_reflns_number_gt                 6582 
_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, 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)+(0.0342P)²+0.8261P] 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          8293 
_refine_ls_number_parameters      360 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0465 
_refine_ls_R_factor_gt            0.0306 
_refine_ls_wR_factor_ref          0.0732 
_refine_ls_wR_factor_gt           0.0676 
_refine_ls_goodness_of_fit_ref    1.031 
_refine_ls_restrained_S_all       1.031 
_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 
Ga1 Ga 0.440191(13) 0.463258(15) 0.543320(9) 0.01473(5) Uani 1 1 d . . . 
Fe1 Fe 0.625662(18) 0.49607(2) 0.583603(12) 0.01533(6) Uani 1 1 d . . . 
O4 O 0.83174(10) 0.55222(12) 0.58548(7) 0.0323(3) Uani 1 1 d . . . 
O1 O 0.68380(11) 0.44197(12) 0.73345(7) 0.0339(3) Uani 1 1 d . . . 
N1 N 0.29892(11) 0.48603(12) 0.63563(7) 0.0177(3) Uani 1 1 d . . . 
O3 O 0.61803(12) 0.24914(12) 0.54207(8) 0.0389(4) Uani 1 1 d . . . 
O2 O 0.55514(12) 0.73321(13) 0.59897(8) 0.0432(4) Uani 1 1 d . . . 
N2 N 0.32220(11) 0.29526(12) 0.61208(7) 0.0172(3) Uani 1 1 d . . . 
C19 C 0.35831(12) 0.18603(14) 0.59333(8) 0.0164(3) Uani 1 1 d . . . 
C7 C 0.30244(13) 0.61161(14) 0.64461(9) 0.0183(3) Uani 1 1 d . . . 
C8 C 0.22552(13) 0.68047(15) 0.59956(9) 0.0202(4) Uani 1 1 d . . . 
C12 C 0.38243(14) 0.66163(15) 0.69934(9) 0.0225(4) Uani 1 1 d . . . 
C20 C 0.30024(13) 0.12667(14) 0.53277(9) 0.0190(3) Uani 1 1 d . . . 
C3 C 0.61844(13) 0.34662(16) 0.55611(9) 0.0225(4) Uani 1 1 d . . . 
C24 C 0.45236(13) 0.14135(14) 0.63646(9) 0.0193(3) Uani 1 1 d . . . 
C21 C 0.33979(15) 0.02412(15) 0.51496(10) 0.0261(4) Uani 1 1 d . . . 
H21 H 0.3015 -0.0175 0.4741 0.031 Uiso 1 1 calc R . . 
C11 C 0.38226(15) 0.78323(16) 0.70742(10) 0.0276(4) Uani 1 1 d . . . 
H11 H 0.4356 0.8194 0.7438 0.033 Uiso 1 1 calc R . . 
C9 C 0.22901(15) 0.80179(16) 0.61070(10) 0.0266(4) Uani 1 1 d . . . 
H9 H 0.1769 0.8501 0.5810 0.032 Uiso 1 1 calc R . . 
C25 C 0.19560(14) 0.16731(15) 0.48801(9) 0.0232(4) Uani 1 1 d . . . 
H25 H 0.1859 0.2499 0.5014 0.028 Uiso 1 1 calc R . . 
C6 C 0.25401(15) 0.30140(16) 0.64896(10) 0.0271(4) Uani 1 1 d . . . 
H6 H 0.2223 0.2360 0.6622 0.032 Uiso 1 1 calc R . . 
C16 C 0.46509(14) 0.58704(17) 0.74953(10) 0.0281(4) Uani 1 1 d . . . 
H16 H 0.4782 0.5189 0.7227 0.034 Uiso 1 1 calc R . . 
C22 C 0.43288(15) -0.01827(16) 0.55511(10) 0.0281(4) Uani 1 1 d . . . 
H22 H 0.4593 -0.0874 0.5413 0.034 Uiso 1 1 calc R . . 
C10 C 0.30624(15) 0.85217(16) 0.66369(10) 0.0302(4) Uani 1 1 d . . . 
H10 H 0.3074 0.9349 0.6703 0.036 Uiso 1 1 calc R . . 
C13 C 0.13857(13) 0.62842(15) 0.54060(9) 0.0226(4) Uani 1 1 d . . . 
H13 H 0.1580 0.5467 0.5321 0.027 Uiso 1 1 calc R . . 
B1 B 0.35159(14) 0.41234(16) 0.60201(9) 0.0150(4) Uani 1 1 d . . . 
C2 C 0.58057(14) 0.64060(16) 0.59055(9) 0.0240(4) Uani 1 1 d . . . 
C4 C 0.75150(14) 0.53045(15) 0.58412(9) 0.0215(4) Uani 1 1 d . . . 
C5 C 0.24037(15) 0.41421(16) 0.66275(10) 0.0278(4) Uani 1 1 d . . . 
H5 H 0.1973 0.4411 0.6873 0.033 Uiso 1 1 calc R . . 
C23 C 0.48803(14) 0.03931(16) 0.61543(10) 0.0257(4) Uani 1 1 d . . . 
H23 H 0.5520 0.0084 0.6433 0.031 Uiso 1 1 calc R . . 
C28 C 0.51005(14) 0.19694(16) 0.70619(9) 0.0247(4) Uani 1 1 d . . . 
H28 H 0.5004 0.2840 0.7016 0.030 Uiso 1 1 calc R . . 
C26 C 0.11449(15) 0.09029(18) 0.50149(11) 0.0321(4) Uani 1 1 d . . . 
H26A H 0.1238 0.0086 0.4896 0.048 Uiso 1 1 calc R . . 
H26B H 0.0469 0.1176 0.4726 0.048 Uiso 1 1 calc R . . 
H26C H 0.1207 0.0953 0.5509 0.048 Uiso 1 1 calc R . . 
C14 C 0.04290(14) 0.62104(18) 0.56123(11) 0.0317(4) Uani 1 1 d . . . 
H14A H 0.0542 0.5652 0.5998 0.048 Uiso 1 1 calc R . . 
H14B H -0.0144 0.5944 0.5211 0.048 Uiso 1 1 calc R . . 
H14C H 0.0277 0.6988 0.5760 0.048 Uiso 1 1 calc R . . 
C27 C 0.18267(15) 0.16514(17) 0.41044(9) 0.0297(4) Uani 1 1 d . . . 
H27A H 0.2376 0.2102 0.4025 0.044 Uiso 1 1 calc R . . 
H27B H 0.1170 0.2001 0.3837 0.044 Uiso 1 1 calc R . . 
H27C H 0.1851 0.0837 0.3954 0.044 Uiso 1 1 calc R . . 
C15 C 0.11535(15) 0.69730(17) 0.47235(10) 0.0299(4) Uani 1 1 d . . . 
H15A H 0.0872 0.7743 0.4774 0.045 Uiso 1 1 calc R . . 
H15B H 0.0659 0.6537 0.4345 0.045 Uiso 1 1 calc R . . 
H15C H 0.1781 0.7080 0.4615 0.045 Uiso 1 1 calc R . . 
C1 C 0.65936(14) 0.46249(15) 0.67555(10) 0.0221(4) Uani 1 1 d . . . 
C18 C 0.56530(16) 0.6522(2) 0.78189(11) 0.0385(5) Uani 1 1 d . . . 
H18A H 0.5565 0.7142 0.8128 0.058 Uiso 1 1 calc R . . 
H18B H 0.5863 0.6874 0.7448 0.058 Uiso 1 1 calc R . . 
H18C H 0.6176 0.5970 0.8088 0.058 Uiso 1 1 calc R . . 
C30 C 0.62404(15) 0.17114(18) 0.73082(10) 0.0321(4) Uani 1 1 d . . . 
H30A H 0.6356 0.0879 0.7432 0.048 Uiso 1 1 calc R . . 
H30B H 0.6586 0.2196 0.7717 0.048 Uiso 1 1 calc R . . 
H30C H 0.6511 0.1894 0.6933 0.048 Uiso 1 1 calc R . . 
C17 C 0.42989(19) 0.5382(2) 0.80757(13) 0.0546(7) Uani 1 1 d . . . 
H17A H 0.4808 0.4830 0.8361 0.082 Uiso 1 1 calc R . . 
H17B H 0.3649 0.4973 0.7870 0.082 Uiso 1 1 calc R . . 
H17C H 0.4213 0.6029 0.8369 0.082 Uiso 1 1 calc R . . 
C29 C 0.46517(18) 0.1535(2) 0.76085(11) 0.0436(6) Uani 1 1 d . . . 
H29A H 0.3930 0.1745 0.7464 0.065 Uiso 1 1 calc R . . 
H29B H 0.5014 0.1902 0.8059 0.065 Uiso 1 1 calc R . . 
H29C H 0.4723 0.0679 0.7652 0.065 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 
Ga1 B1 2.0670(18) . ? 
Ga1 Fe1 2.4684(4) . ? 
Ga1 Fe1 2.4757(4) 3_666 ? 
Ga1 Ga1 2.9239(4) 3_666 ? 
Fe1 C3 1.7824(18) . ? 
Fe1 C2 1.7834(18) . ? 
Fe1 C4 1.7958(18) . ? 
Fe1 C1 1.8089(19) . ? 
Fe1 Ga1 2.4756(3) 3_666 ? 
O4 C4 1.138(2) . ? 
O1 C1 1.134(2) . ? 
N1 C5 1.393(2) . ? 
N1 B1 1.430(2) . ? 
N1 C7 1.439(2) . ? 
O3 C3 1.145(2) . ? 
O2 C2 1.143(2) . ? 
N2 C6 1.396(2) . ? 
N2 B1 1.429(2) . ? 
N2 C19 1.440(2) . ? 
C19 C20 1.400(2) . ? 
C19 C24 1.407(2) . ? 
C7 C8 1.396(2) . ? 
C7 C12 1.406(2) . ? 
C8 C9 1.397(2) . ? 
C8 C13 1.513(2) . ? 
C12 C11 1.394(3) . ? 
C12 C16 1.518(3) . ? 
C20 C21 1.390(2) . ? 
C20 C25 1.512(2) . ? 
C24 C23 1.386(2) . ? 
C24 C28 1.515(2) . ? 
C21 C22 1.370(3) . ? 
C21 H21 0.9500 . ? 
C11 C10 1.379(3) . ? 
C11 H11 0.9500 . ? 
C9 C10 1.369(3) . ? 
C9 H9 0.9500 . ? 
C25 C27 1.526(3) . ? 
C25 C26 1.527(3) . ? 
C25 H25 1.0000 . ? 
C6 C5 1.341(3) . ? 
C6 H6 0.9500 . ? 
C16 C18 1.524(3) . ? 
C16 C17 1.526(3) . ? 
C16 H16 1.0000 . ? 
C22 C23 1.376(3) . ? 
C22 H22 0.9500 . ? 
C10 H10 0.9500 . ? 
C13 C14 1.529(2) . ? 
C13 C15 1.531(3) . ? 
C13 H13 1.0000 . ? 
C5 H5 0.9500 . ? 
C23 H23 0.9500 . ? 
C28 C30 1.528(3) . ? 
C28 C29 1.528(3) . ? 
C28 H28 1.0000 . ? 
C26 H26A 0.9800 . ? 
C26 H26B 0.9800 . ? 
C26 H26C 0.9800 . ? 
C14 H14A 0.9800 . ? 
C14 H14B 0.9800 . ? 
C14 H14C 0.9800 . ? 
C27 H27A 0.9800 . ? 
C27 H27B 0.9800 . ? 
C27 H27C 0.9800 . ? 
C15 H15A 0.9800 . ? 
C15 H15B 0.9800 . ? 
C15 H15C 0.9800 . ? 
C18 H18A 0.9800 . ? 
C18 H18B 0.9800 . ? 
C18 H18C 0.9800 . ? 
C30 H30A 0.9800 . ? 
C30 H30B 0.9800 . ? 
C30 H30C 0.9800 . ? 
C17 H17A 0.9800 . ? 
C17 H17B 0.9800 . ? 
C17 H17C 0.9800 . ? 
C29 H29A 0.9800 . ? 
C29 H29B 0.9800 . ? 
C29 H29C 0.9800 . ? 
 
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 
B1 Ga1 Fe1 127.88(5) . . ? 
B1 Ga1 Fe1 124.63(5) . 3_666 ? 
Fe1 Ga1 Fe1 107.487(10) . 3_666 ? 
B1 Ga1 Ga1 178.23(5) . 3_666 ? 
Fe1 Ga1 Ga1 53.858(9) . 3_666 ? 
Fe1 Ga1 Ga1 53.629(9) 3_666 3_666 ? 
C3 Fe1 C2 156.97(8) . . ? 
C3 Fe1 C4 99.35(8) . . ? 
C2 Fe1 C4 99.72(8) . . ? 
C3 Fe1 C1 95.18(8) . . ? 
C2 Fe1 C1 95.16(8) . . ? 
C4 Fe1 C1 97.11(8) . . ? 
C3 Fe1 Ga1 78.96(6) . . ? 
C2 Fe1 Ga1 78.88(6) . . ? 
C4 Fe1 Ga1 161.79(6) . . ? 
C1 Fe1 Ga1 101.11(6) . . ? 
C3 Fe1 Ga1 83.64(6) . 3_666 ? 
C2 Fe1 Ga1 83.80(6) . 3_666 ? 
C4 Fe1 Ga1 89.27(6) . 3_666 ? 
C1 Fe1 Ga1 173.62(6) . 3_666 ? 
Ga1 Fe1 Ga1 72.513(10) . 3_666 ? 
C5 N1 B1 107.94(14) . . ? 
C5 N1 C7 122.14(13) . . ? 
B1 N1 C7 129.90(14) . . ? 
C6 N2 B1 108.06(13) . . ? 
C6 N2 C19 123.16(13) . . ? 
B1 N2 C19 128.66(13) . . ? 
C20 C19 C24 121.23(15) . . ? 
C20 C19 N2 119.88(15) . . ? 
C24 C19 N2 118.89(15) . . ? 
C8 C7 C12 121.66(15) . . ? 
C8 C7 N1 119.21(15) . . ? 
C12 C7 N1 119.12(15) . . ? 
C7 C8 C9 118.10(17) . . ? 
C7 C8 C13 122.52(15) . . ? 
C9 C8 C13 119.38(16) . . ? 
C11 C12 C7 117.58(17) . . ? 
C11 C12 C16 120.45(17) . . ? 
C7 C12 C16 121.96(16) . . ? 
C21 C20 C19 118.06(16) . . ? 
C21 C20 C25 119.21(16) . . ? 
C19 C20 C25 122.69(15) . . ? 
O3 C3 Fe1 176.03(17) . . ? 
C23 C24 C19 117.83(16) . . ? 
C23 C24 C28 120.33(16) . . ? 
C19 C24 C28 121.70(15) . . ? 
C22 C21 C20 121.37(17) . . ? 
C22 C21 H21 119.3 . . ? 
C20 C21 H21 119.3 . . ? 
C10 C11 C12 121.35(18) . . ? 
C10 C11 H11 119.3 . . ? 
C12 C11 H11 119.3 . . ? 
C10 C9 C8 121.12(18) . . ? 
C10 C9 H9 119.4 . . ? 
C8 C9 H9 119.4 . . ? 
C20 C25 C27 111.95(15) . . ? 
C20 C25 C26 109.95(14) . . ? 
C27 C25 C26 109.70(16) . . ? 
C20 C25 H25 108.4 . . ? 
C27 C25 H25 108.4 . . ? 
C26 C25 H25 108.4 . . ? 
C5 C6 N2 109.27(15) . . ? 
C5 C6 H6 125.4 . . ? 
N2 C6 H6 125.4 . . ? 
C12 C16 C18 113.54(17) . . ? 
C12 C16 C17 110.76(16) . . ? 
C18 C16 C17 109.25(18) . . ? 
C12 C16 H16 107.7 . . ? 
C18 C16 H16 107.7 . . ? 
C17 C16 H16 107.7 . . ? 
C21 C22 C23 119.97(17) . . ? 
C21 C22 H22 120.0 . . ? 
C23 C22 H22 120.0 . . ? 
C9 C10 C11 120.18(17) . . ? 
C9 C10 H10 119.9 . . ? 
C11 C10 H10 119.9 . . ? 
C8 C13 C14 110.31(15) . . ? 
C8 C13 C15 112.85(15) . . ? 
C14 C13 C15 109.67(16) . . ? 
C8 C13 H13 108.0 . . ? 
C14 C13 H13 108.0 . . ? 
C15 C13 H13 108.0 . . ? 
N2 B1 N1 105.09(14) . . ? 
N2 B1 Ga1 126.85(12) . . ? 
N1 B1 Ga1 127.82(12) . . ? 
O2 C2 Fe1 176.04(17) . . ? 
O4 C4 Fe1 179.01(17) . . ? 
C6 C5 N1 109.63(15) . . ? 
C6 C5 H5 125.2 . . ? 
N1 C5 H5 125.2 . . ? 
C22 C23 C24 121.46(17) . . ? 
C22 C23 H23 119.3 . . ? 
C24 C23 H23 119.3 . . ? 
C24 C28 C30 113.33(15) . . ? 
C24 C28 C29 109.03(15) . . ? 
C30 C28 C29 109.53(16) . . ? 
C24 C28 H28 108.3 . . ? 
C30 C28 H28 108.3 . . ? 
C29 C28 H28 108.3 . . ? 
C25 C26 H26A 109.5 . . ? 
C25 C26 H26B 109.5 . . ? 
H26A C26 H26B 109.5 . . ? 
C25 C26 H26C 109.5 . . ? 
H26A C26 H26C 109.5 . . ? 
H26B C26 H26C 109.5 . . ? 
C13 C14 H14A 109.5 . . ? 
C13 C14 H14B 109.5 . . ? 
H14A C14 H14B 109.5 . . ? 
C13 C14 H14C 109.5 . . ? 
H14A C14 H14C 109.5 . . ? 
H14B C14 H14C 109.5 . . ? 
C25 C27 H27A 109.5 . . ? 
C25 C27 H27B 109.5 . . ? 
H27A C27 H27B 109.5 . . ? 
C25 C27 H27C 109.5 . . ? 
H27A C27 H27C 109.5 . . ? 
H27B C27 H27C 109.5 . . ? 
C13 C15 H15A 109.5 . . ? 
C13 C15 H15B 109.5 . . ? 
H15A C15 H15B 109.5 . . ? 
C13 C15 H15C 109.5 . . ? 
H15A C15 H15C 109.5 . . ? 
H15B C15 H15C 109.5 . . ? 
O1 C1 Fe1 177.72(17) . . ? 
C16 C18 H18A 109.5 . . ? 
C16 C18 H18B 109.5 . . ? 
H18A C18 H18B 109.5 . . ? 
C16 C18 H18C 109.5 . . ? 
H18A C18 H18C 109.5 . . ? 
H18B C18 H18C 109.5 . . ? 
C28 C30 H30A 109.5 . . ? 
C28 C30 H30B 109.5 . . ? 
H30A C30 H30B 109.5 . . ? 
C28 C30 H30C 109.5 . . ? 
H30A C30 H30C 109.5 . . ? 
H30B C30 H30C 109.5 . . ? 
C16 C17 H17A 109.5 . . ? 
C16 C17 H17B 109.5 . . ? 
H17A C17 H17B 109.5 . . ? 
C16 C17 H17C 109.5 . . ? 
H17A C17 H17C 109.5 . . ? 
H17B C17 H17C 109.5 . . ? 
C28 C29 H29A 109.5 . . ? 
C28 C29 H29B 109.5 . . ? 
H29A C29 H29B 109.5 . . ? 
C28 C29 H29C 109.5 . . ? 
H29A C29 H29C 109.5 . . ? 
H29B C29 H29C 109.5 . . ? 
 
_diffrn_measured_fraction_theta_max    0.989 
_diffrn_reflns_theta_full              29.38 
_diffrn_measured_fraction_theta_full   0.989 
_refine_diff_density_max    0.500 
_refine_diff_density_min   -0.495 
_refine_diff_density_rms    0.067 
