# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Mallayan Andavar'
_publ_contact_author_email       PALANI51@SIFY.COM

_publ_section_title              
;
Synthesis, structure, spectra and reactivity
of iron(III) complexes of imidazole and pyrazole containing ligands
as functional models for catechol dioxygenases
;
loop_
_publ_author_name
'Mallayan Andavar'
'Thirumanasekaran Dhanalakshmi'
'Eringathodi Suresh'

# Attachment '7-modified.cif'

data_7a
_database_code_depnum_ccdc_archive 'CCDC 721218'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H46 Cl8 Fe2 N8 O8'
_chemical_formula_weight         1114.11

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'
Cl Cl 0.1484 0.1585 '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                   10.696(5)
_cell_length_b                   10.942(5)
_cell_length_c                   12.328(6)
_cell_angle_alpha                89.689(8)
_cell_angle_beta                 75.395(8)
_cell_angle_gamma                60.989(8)
_cell_volume                     1209.3(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       PLATES
_exptl_crystal_colour            'DARK RED'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             570
_exptl_absorpt_coefficient_mu    1.097
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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 SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7160
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0837
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         28.33
_reflns_number_total             5301
_reflns_number_gt                3456
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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 w=1/[\s^2^(Fo^2^)+(0.0740P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5301
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1601
_refine_ls_wR_factor_gt          0.1432
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.81225(7) 0.53570(6) 0.04258(5) 0.03700(19) Uani 1 d . . .
Cl4 Cl 0.91787(15) 0.06428(12) -0.09851(10) 0.0563(3) Uani 1 d . . .
Cl3 Cl 0.92043(16) 0.04267(13) -0.35207(11) 0.0640(4) Uani 1 d . . .
Cl1 Cl 0.74738(19) 0.59640(14) -0.34375(12) 0.0792(5) Uani 1 d . . .
Cl2 Cl 0.83896(18) 0.30897(15) -0.47568(11) 0.0739(4) Uani 1 d . . .
O2 O 0.8277(4) 0.3505(3) -0.0015(2) 0.0508(8) Uani 1 d . . .
O1 O 0.7509(3) 0.5766(3) -0.1028(3) 0.0486(8) Uani 1 d . . .
O3 O 1.0000 0.5000 0.0000 0.0461(10) Uani 1 d S . .
N1 N 0.7151(4) 0.7546(3) 0.0932(3) 0.0406(8) Uani 1 d . . .
C5 C 0.8701(4) 0.2101(4) -0.1680(3) 0.0365(9) Uani 1 d . . .
C1 C 0.7873(4) 0.4614(4) -0.1631(4) 0.0385(9) Uani 1 d . . .
N4 N 0.8254(4) 0.4659(4) 0.2118(3) 0.0408(8) Uani 1 d . . .
C2 C 0.7920(5) 0.4473(4) -0.2760(4) 0.0432(10) Uani 1 d . . .
N2 N 0.5230(4) 0.9688(4) 0.1361(3) 0.0487(9) Uani 1 d . . .
C4 C 0.8715(5) 0.2014(4) -0.2808(4) 0.0409(10) Uani 1 d . . .
C6 C 0.8296(4) 0.3362(4) -0.1072(3) 0.0379(9) Uani 1 d . . .
C3 C 0.8346(5) 0.3198(5) -0.3353(3) 0.0454(11) Uani 1 d . . .
C9 C 0.5681(5) 0.8311(4) 0.1206(4) 0.0436(10) Uani 1 d . . .
N3 N 0.5628(4) 0.6162(4) 0.1405(3) 0.0496(10) Uani 1 d . . .
C7 C 0.7663(5) 0.8481(5) 0.0911(4) 0.0474(11) Uani 1 d . . .
H7 H 0.8658 0.8245 0.0742 0.057 Uiso 1 calc R . .
C15 C 0.9558(6) 0.3229(5) 0.1979(4) 0.0683(16) Uani 1 d . . .
H15A H 0.9591 0.2921 0.2707 0.102 Uiso 1 calc R . .
H15B H 1.0455 0.3250 0.1626 0.102 Uiso 1 calc R . .
H15C H 0.9475 0.2587 0.1513 0.102 Uiso 1 calc R . .
C8 C 0.6477(6) 0.9803(5) 0.1178(4) 0.0563(13) Uani 1 d . . .
H8 H 0.6506 1.0636 0.1228 0.068 Uiso 1 calc R . .
C11 C 0.5532(6) 0.5925(6) 0.2594(5) 0.0664(15) Uani 1 d . . .
H11A H 0.4657 0.5841 0.2922 0.080 Uiso 1 calc R . .
H11B H 0.5430 0.6726 0.3020 0.080 Uiso 1 calc R . .
C10 C 0.4733(5) 0.7666(5) 0.1308(5) 0.0598(14) Uani 1 d . . .
H10A H 0.3878 0.8133 0.1971 0.072 Uiso 1 calc R . .
H10B H 0.4373 0.7766 0.0646 0.072 Uiso 1 calc R . .
C14 C 0.8440(6) 0.5628(6) 0.2812(4) 0.0609(13) Uani 1 d . . .
H14A H 0.7588 0.6558 0.2934 0.091 Uiso 1 calc R . .
H14B H 0.9324 0.5654 0.2423 0.091 Uiso 1 calc R . .
H14C H 0.8529 0.5300 0.3527 0.091 Uiso 1 calc R . .
C12 C 0.6890(5) 0.4618(6) 0.2672(4) 0.0605(13) Uani 1 d . . .
H12A H 0.6833 0.4513 0.3462 0.073 Uiso 1 calc R . .
H12B H 0.6930 0.3806 0.2317 0.073 Uiso 1 calc R . .
C13 C 0.3678(6) 1.0845(5) 0.1709(5) 0.0703(16) Uani 1 d . . .
H13A H 0.3113 1.0668 0.1302 0.105 Uiso 1 calc R . .
H13B H 0.3646 1.1716 0.1546 0.105 Uiso 1 calc R . .
H13C H 0.3258 1.0907 0.2507 0.105 Uiso 1 calc R . .
O4 O 0.4393(6) 0.9216(6) 0.4055(5) 0.1167(18) Uani 1 d . . .
C18 C 0.3612(7) 0.9564(7) 0.5009(6) 0.0788(18) Uani 1 d . . .
C17 C 0.2487(8) 1.1072(8) 0.5400(7) 0.120(3) Uani 1 d . . .
H17A H 0.2697 1.1637 0.4866 0.180 Uiso 1 calc R . .
H17B H 0.2523 1.1343 0.6126 0.180 Uiso 1 calc R . .
H17C H 0.1511 1.1214 0.5462 0.180 Uiso 1 calc R . .
C16 C 0.3735(10) 0.8536(9) 0.5816(8) 0.132(3) Uani 1 d . . .
H16A H 0.2787 0.8588 0.6107 0.198 Uiso 1 calc R . .
H16B H 0.4030 0.8752 0.6429 0.198 Uiso 1 calc R . .
H16C H 0.4467 0.7602 0.5436 0.198 Uiso 1 calc R . .
O5 O 0.4366(16) 0.6727(17) 0.8900(13) 0.195(7) Uani 0.50 d P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0430(4) 0.0259(3) 0.0351(3) 0.0014(2) -0.0124(3) -0.0114(2)
Cl4 0.0839(9) 0.0350(6) 0.0561(7) 0.0116(5) -0.0287(6) -0.0301(6)
Cl3 0.0895(10) 0.0522(7) 0.0499(7) -0.0106(6) -0.0152(6) -0.0371(7)
Cl1 0.1330(14) 0.0540(8) 0.0565(8) 0.0256(7) -0.0473(8) -0.0419(8)
Cl2 0.1099(12) 0.0768(10) 0.0368(7) 0.0069(6) -0.0281(7) -0.0445(9)
O2 0.080(2) 0.0327(16) 0.0374(17) 0.0055(13) -0.0209(15) -0.0242(15)
O1 0.069(2) 0.0315(16) 0.0438(18) 0.0067(13) -0.0285(15) -0.0184(15)
O3 0.039(2) 0.037(2) 0.044(2) 0.0060(19) -0.0036(18) -0.0092(18)
N1 0.041(2) 0.0318(18) 0.043(2) 0.0026(15) -0.0130(16) -0.0134(16)
C5 0.041(2) 0.032(2) 0.040(2) 0.0059(17) -0.0148(18) -0.0187(18)
C1 0.038(2) 0.033(2) 0.040(2) 0.0028(18) -0.0128(18) -0.0131(18)
N4 0.042(2) 0.038(2) 0.0328(19) 0.0046(15) -0.0077(15) -0.0147(16)
C2 0.051(3) 0.041(2) 0.038(2) 0.0120(19) -0.018(2) -0.021(2)
N2 0.050(2) 0.0313(19) 0.048(2) -0.0018(16) -0.0086(18) -0.0103(17)
C4 0.044(2) 0.040(2) 0.037(2) -0.0064(18) -0.0077(19) -0.021(2)
C6 0.039(2) 0.036(2) 0.037(2) 0.0017(18) -0.0099(18) -0.0186(19)
C3 0.050(3) 0.054(3) 0.030(2) 0.001(2) -0.0099(19) -0.025(2)
C9 0.044(3) 0.032(2) 0.041(2) 0.0010(18) -0.0087(19) -0.0100(19)
N3 0.047(2) 0.039(2) 0.057(2) 0.0080(18) -0.0103(18) -0.0193(17)
C7 0.056(3) 0.048(3) 0.047(3) 0.007(2) -0.016(2) -0.032(2)
C15 0.073(4) 0.049(3) 0.051(3) 0.013(2) -0.019(3) -0.007(3)
C8 0.078(4) 0.033(2) 0.057(3) 0.008(2) -0.023(3) -0.026(2)
C11 0.054(3) 0.080(4) 0.061(3) 0.020(3) -0.006(2) -0.035(3)
C10 0.040(3) 0.042(3) 0.089(4) 0.006(3) -0.017(3) -0.015(2)
C14 0.078(4) 0.070(4) 0.045(3) 0.008(2) -0.025(3) -0.041(3)
C12 0.062(3) 0.070(4) 0.059(3) 0.023(3) -0.023(3) -0.038(3)
C13 0.069(3) 0.034(3) 0.071(4) 0.005(2) -0.011(3) -0.003(2)
O4 0.122(4) 0.124(4) 0.082(4) -0.010(3) -0.019(3) -0.050(4)
C18 0.070(4) 0.088(5) 0.088(5) -0.007(4) -0.023(4) -0.047(4)
C17 0.090(5) 0.099(6) 0.149(8) -0.017(5) 0.003(5) -0.046(5)
C16 0.163(8) 0.136(8) 0.140(8) 0.055(6) -0.077(7) -0.091(7)
O5 0.159(12) 0.232(17) 0.193(15) -0.093(12) -0.029(10) -0.107(12)

_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 O3 1.7806(10) . ?
Fe1 O2 2.018(3) . ?
Fe1 O1 2.035(3) . ?
Fe1 N1 2.117(3) . ?
Fe1 N4 2.233(4) . ?
Fe1 N3 2.337(4) . ?
Cl4 C5 1.719(4) . ?
Cl3 C4 1.722(4) . ?
Cl1 C2 1.737(4) . ?
Cl2 C3 1.723(4) . ?
O2 C6 1.307(5) . ?
O1 C1 1.297(5) . ?
O3 Fe1 1.7806(11) 2_765 ?
N1 C9 1.321(5) . ?
N1 C7 1.372(5) . ?
C5 C6 1.386(6) . ?
C5 C4 1.390(6) . ?
C1 C2 1.387(6) . ?
C1 C6 1.450(6) . ?
N4 C12 1.469(6) . ?
N4 C15 1.479(5) . ?
N4 C14 1.482(6) . ?
C2 C3 1.384(6) . ?
N2 C9 1.339(5) . ?
N2 C8 1.361(6) . ?
N2 C13 1.467(6) . ?
C4 C3 1.383(6) . ?
C9 C10 1.473(6) . ?
N3 C10 1.472(6) . ?
N3 C11 1.474(6) . ?
C7 C8 1.350(6) . ?
C7 H7 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C8 H8 0.9300 . ?
C11 C12 1.489(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
O4 C18 1.194(7) . ?
C18 C16 1.477(10) . ?
C18 C17 1.481(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

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
O3 Fe1 O2 104.29(10) . . ?
O3 Fe1 O1 102.91(10) . . ?
O2 Fe1 O1 80.56(12) . . ?
O3 Fe1 N1 95.71(10) . . ?
O2 Fe1 N1 159.34(14) . . ?
O1 Fe1 N1 90.10(12) . . ?
O3 Fe1 N4 93.60(9) . . ?
O2 Fe1 N4 86.37(13) . . ?
O1 Fe1 N4 161.01(13) . . ?
N1 Fe1 N4 97.63(13) . . ?
O3 Fe1 N3 164.71(11) . . ?
O2 Fe1 N3 87.42(13) . . ?
O1 Fe1 N3 88.52(14) . . ?
N1 Fe1 N3 73.87(13) . . ?
N4 Fe1 N3 77.12(13) . . ?
C6 O2 Fe1 111.2(2) . . ?
C1 O1 Fe1 111.3(2) . . ?
Fe1 O3 Fe1 180.0 2_765 . ?
C9 N1 C7 106.4(4) . . ?
C9 N1 Fe1 117.1(3) . . ?
C7 N1 Fe1 135.8(3) . . ?
C6 C5 C4 121.5(4) . . ?
C6 C5 Cl4 117.5(3) . . ?
C4 C5 Cl4 121.0(3) . . ?
O1 C1 C2 125.9(4) . . ?
O1 C1 C6 116.5(4) . . ?
C2 C1 C6 117.6(4) . . ?
C12 N4 C15 109.0(4) . . ?
C12 N4 C14 111.2(4) . . ?
C15 N4 C14 108.0(4) . . ?
C12 N4 Fe1 108.6(3) . . ?
C15 N4 Fe1 109.8(3) . . ?
C14 N4 Fe1 110.2(3) . . ?
C3 C2 C1 122.4(4) . . ?
C3 C2 Cl1 120.2(3) . . ?
C1 C2 Cl1 117.4(3) . . ?
C9 N2 C8 107.2(4) . . ?
C9 N2 C13 125.9(4) . . ?
C8 N2 C13 126.8(4) . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 Cl3 120.4(3) . . ?
C5 C4 Cl3 119.7(3) . . ?
O2 C6 C5 124.2(4) . . ?
O2 C6 C1 116.9(4) . . ?
C5 C6 C1 118.9(4) . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 Cl2 120.1(3) . . ?
C2 C3 Cl2 120.2(3) . . ?
N1 C9 N2 110.7(4) . . ?
N1 C9 C10 122.1(4) . . ?
N2 C9 C10 127.1(4) . . ?
C10 N3 C11 111.7(4) . . ?
C10 N3 Fe1 109.0(3) . . ?
C11 N3 Fe1 108.5(3) . . ?
C8 C7 N1 108.5(4) . . ?
C8 C7 H7 125.8 . . ?
N1 C7 H7 125.8 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C7 C8 N2 107.3(4) . . ?
C7 C8 H8 126.4 . . ?
N2 C8 H8 126.4 . . ?
N3 C11 C12 110.7(4) . . ?
N3 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N3 C10 C9 108.4(4) . . ?
N3 C10 H10A 110.0 . . ?
C9 C10 H10A 110.0 . . ?
N3 C10 H10B 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C12 C11 111.4(4) . . ?
N4 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
N4 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O4 C18 C16 122.1(7) . . ?
O4 C18 C17 119.2(7) . . ?
C16 C18 C17 118.7(7) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C16 H16A 109.5 . . ?
C18 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C18 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.879
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.879
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.085