# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
#TrackingRef '1.cif'

#data_I

_audit_creation_method           
;
manual editing of the CIF file
created by SHELXTL Ver. 6.14
;

# 1. SUBMISSION DETAILS

_publ_contact_author_name        
;
Rybak-Akimova, Elena V.
;
_publ_contact_author_address     
;
Department of Chemistry
Tufts University
Medford MA 02155
USA
;

_publ_contact_author_phone       617-627-3413
_publ_contact_author_fax         617-627-3443
_publ_contact_author_email       erybakak@granite.tufts.edu

# 2. TITLE AND AUTHOR LIST

_publ_section_title              
;
New efficient iron catalyst for olefin epoxidation
with hydrogen peroxide
;

loop_
_publ_author_name
_publ_author_address
E.A.Mikhalyova
;
Pisarzhevskii Institute
National Academy of Sciences
Kiev 03028
Ukraine
;
O.V.Makhlynets
;
Department of Chemistry
Tufts University
Medford MA 02155
USA
;
A.S.Filatov
;
Department of Chemistry
University at Albany
1400 Washington ave
Albany NY 12222
USA
;
E.V.Rybak-Akimova
;
Department of Chemistry
Tufts University
Medford MA 02155
USA
;

#3. data
data_1
_database_code_depnum_ccdc_archive 'CCDC 839714'
#TrackingRef '1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
1,1'-bis(pyridine-2yl-methyl)-2,2'-bipiperidine iron
diperchlorate bis-acetonitrile
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H36 Fe N6, 2(Cl O4), H2 O'
_chemical_formula_sum            'C26 H38 Cl2 Fe N6 O9'
_chemical_formula_weight         705.37

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           Monoclinic
_symmetry_space_group_name_H-M   'P 1 2/c 1 '
_symmetry_space_group_name_Hall  '-P 2yc '
_symmetry_int_tables_number      13

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

_cell_length_a                   8.4229(10)
_cell_length_b                   10.4692(12)
_cell_length_c                   17.320(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.296(2)
_cell_angle_gamma                90.00
_cell_volume                     1523.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6299
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.00

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             736
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS (Bruker-AXS, 2003)
;
_exptl_absorpt_correction_T_min  0.8156
_exptl_absorpt_correction_T_max  0.9713

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.30\% \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11362
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         27.00
_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_reflns_number_total             3309
_reflns_number_gt                2624
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'SMART Ver. 5.622 (Bruker-AXS, 2003)'
_computing_cell_refinement       'SAINT Ver. 6.22 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT Ver. 6.22'
_computing_structure_solution    'SHELXTL Ver. 6.14 (Bruker-AXS, 2003)'
_computing_structure_refinement  'SHELXTL Ver. 6.14'
_computing_molecular_graphics    'SHELXTL Ver. 6.14'
_computing_publication_material  'SHELXTL Ver. 6.14'

_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.

The oxygen atoms in a perchlorate group were disordered over two rotational
orientations. This disorder was modeled with two parts in a 80:20 ratio.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+4.2690P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3309
_refine_ls_number_parameters     234
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0715
_refine_ls_wR_factor_ref         0.1487
_refine_ls_wR_factor_gt          0.1390
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.090
_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
Fe1 Fe 0.5000 0.24628(7) 0.2500 0.0343(2) Uani 1 2 d S . .
N1 N 0.3475(4) 0.2484(3) 0.3291(2) 0.0359(8) Uani 1 1 d . . .
N2 N 0.3867(4) 0.3899(3) 0.1876(2) 0.0340(8) Uani 1 1 d . . .
N3 N 0.3889(4) 0.1164(3) 0.1874(2) 0.0396(9) Uani 1 1 d . . .
C1 C 0.2139(5) 0.1753(4) 0.3316(3) 0.0395(10) Uani 1 1 d . . .
H1 H 0.1867 0.1182 0.2900 0.047 Uiso 1 1 calc R . .
C2 C 0.1178(5) 0.1812(4) 0.3916(3) 0.0430(11) Uani 1 1 d . . .
H2 H 0.0274 0.1270 0.3922 0.052 Uiso 1 1 calc R . .
C3 C 0.1529(5) 0.2666(4) 0.4518(3) 0.0445(11) Uani 1 1 d . . .
H3 H 0.0854 0.2743 0.4931 0.053 Uiso 1 1 calc R . .
C4 C 0.2884(5) 0.3399(4) 0.4499(3) 0.0430(10) Uani 1 1 d . . .
H4 H 0.3162 0.3986 0.4904 0.052 Uiso 1 1 calc R . .
C5 C 0.3834(5) 0.3276(4) 0.3889(3) 0.0356(9) Uani 1 1 d . . .
C6 C 0.4612(5) 0.3975(4) 0.1117(3) 0.0425(10) Uani 1 1 d . . .
H6A H 0.4788 0.4884 0.0992 0.051 Uiso 1 1 calc R . .
H6B H 0.3860 0.3618 0.0707 0.051 Uiso 1 1 calc R . .
C7 C 0.2106(5) 0.3763(4) 0.1721(3) 0.0442(11) Uani 1 1 d . . .
H7A H 0.1623 0.3629 0.2218 0.053 Uiso 1 1 calc R . .
H7B H 0.1882 0.2995 0.1397 0.053 Uiso 1 1 calc R . .
C8 C 0.1321(5) 0.4916(4) 0.1313(3) 0.0451(11) Uani 1 1 d . . .
H8A H 0.1685 0.4981 0.0784 0.054 Uiso 1 1 calc R . .
H8B H 0.0152 0.4792 0.1265 0.054 Uiso 1 1 calc R . .
C9 C 0.1710(5) 0.6148(4) 0.1746(3) 0.0437(11) Uani 1 1 d . . .
H9A H 0.1317 0.6879 0.1424 0.052 Uiso 1 1 calc R . .
H9B H 0.1148 0.6158 0.2228 0.052 Uiso 1 1 calc R . .
C10 C 0.3473(5) 0.6305(4) 0.1948(3) 0.0407(10) Uani 1 1 d . . .
H10A H 0.3663 0.7053 0.2293 0.049 Uiso 1 1 calc R . .
H10B H 0.4024 0.6456 0.1471 0.049 Uiso 1 1 calc R . .
C11 C 0.4131(5) 0.5108(3) 0.2352(3) 0.0335(9) Uani 1 1 d . . .
H11 H 0.3513 0.4995 0.2818 0.040 Uiso 1 1 calc R . .
C12 C 0.3378(5) 0.0413(4) 0.1450(3) 0.0407(10) Uani 1 1 d . . .
C13 C 0.2717(5) -0.0526(4) 0.0892(3) 0.0477(12) Uani 1 1 d . . .
H13A H 0.2484 -0.0113 0.0388 0.072 Uiso 1 1 calc R . .
H13B H 0.1733 -0.0880 0.1072 0.072 Uiso 1 1 calc R . .
H13C H 0.3489 -0.1215 0.0840 0.072 Uiso 1 1 calc R . .
Cl1 Cl 0.25859(11) 0.77649(9) 0.41703(6) 0.0377(3) Uani 1 1 d . . .
O1 O 0.2546(6) 0.6424(4) 0.4118(3) 0.1023(17) Uani 1 1 d . A .
O2 O 0.3985(5) 0.8109(5) 0.4622(3) 0.0689(14) Uani 0.80 1 d P A 1
O3 O 0.2713(7) 0.8271(5) 0.3411(3) 0.0726(14) Uani 0.80 1 d P A 1
O4 O 0.1246(5) 0.8306(5) 0.4469(4) 0.0682(14) Uani 0.80 1 d P A 1
O2X O 0.370(3) 0.853(3) 0.390(2) 0.123(12) Uani 0.20 1 d P A 2
O3X O 0.112(2) 0.800(3) 0.3793(14) 0.090(8) Uani 0.20 1 d P A 2
O4X O 0.230(3) 0.8031(18) 0.4973(12) 0.074(6) Uani 0.20 1 d P A 2
O5 O 0.0000 0.9420(5) 0.2500 0.0628(14) Uani 1 2 d SD . .
H5A H 0.069(13) 0.886(9) 0.279(7) 0.094 Uiso 0.50 1 d PD . .
H5B H 0.071(14) 0.935(12) 0.210(6) 0.094 Uiso 0.50 1 d PD . .

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 0.0245(4) 0.0181(4) 0.0596(6) 0.000 -0.0005(3) 0.000
N1 0.0306(17) 0.0211(15) 0.055(2) 0.0065(15) -0.0032(15) 0.0005(13)
N2 0.0310(17) 0.0213(15) 0.049(2) -0.0022(14) 0.0004(15) -0.0007(12)
N3 0.0300(18) 0.0227(17) 0.065(3) -0.0018(16) -0.0013(17) 0.0011(13)
C1 0.028(2) 0.0257(19) 0.064(3) 0.0059(19) -0.0019(19) -0.0020(15)
C2 0.029(2) 0.031(2) 0.069(3) 0.013(2) 0.002(2) -0.0011(16)
C3 0.035(2) 0.047(3) 0.052(3) 0.015(2) 0.0034(19) 0.0036(18)
C4 0.040(2) 0.040(2) 0.048(3) 0.009(2) -0.006(2) -0.0041(18)
C5 0.028(2) 0.030(2) 0.048(3) 0.0114(18) -0.0057(18) -0.0004(15)
C6 0.038(2) 0.039(2) 0.050(3) -0.005(2) -0.005(2) 0.0090(18)
C7 0.028(2) 0.0240(19) 0.079(3) 0.004(2) -0.004(2) 0.0005(15)
C8 0.027(2) 0.032(2) 0.076(3) 0.005(2) -0.002(2) 0.0019(16)
C9 0.041(2) 0.030(2) 0.061(3) 0.008(2) 0.010(2) 0.0087(17)
C10 0.043(2) 0.027(2) 0.052(3) 0.0013(18) 0.003(2) 0.0033(17)
C11 0.034(2) 0.0209(18) 0.046(2) -0.0001(16) 0.0027(18) 0.0007(14)
C12 0.030(2) 0.025(2) 0.067(3) 0.001(2) 0.005(2) 0.0031(16)
C13 0.043(3) 0.028(2) 0.071(3) -0.012(2) 0.001(2) -0.0036(17)
Cl1 0.0332(5) 0.0311(5) 0.0479(6) 0.0007(4) -0.0026(4) 0.0004(4)
O1 0.120(4) 0.036(2) 0.148(5) 0.003(3) -0.006(3) 0.000(2)
O2 0.044(3) 0.081(3) 0.078(3) 0.014(3) -0.017(2) -0.017(2)
O3 0.079(4) 0.082(4) 0.056(3) -0.001(3) 0.005(3) 0.028(3)
O4 0.040(3) 0.073(3) 0.095(4) -0.018(3) 0.021(3) -0.006(2)
O2X 0.046(13) 0.15(2) 0.18(3) 0.09(2) -0.001(16) -0.045(14)
O3X 0.046(12) 0.15(2) 0.071(15) 0.031(15) -0.023(10) 0.001(12)
O4X 0.098(16) 0.050(11) 0.071(14) 0.009(10) -0.009(12) 0.033(11)
O5 0.067(4) 0.034(3) 0.084(4) 0.000 -0.019(3) 0.000

_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 N3 1.936(4) . yes
Fe1 N3 1.936(4) 2_655 yes
Fe1 N1 1.947(4) 2_655 yes
Fe1 N1 1.947(4) . yes
Fe1 N2 2.046(3) 2_655 yes
Fe1 N2 2.046(3) . yes
N1 C5 1.343(5) . yes
N1 C1 1.364(5) . yes
N2 C7 1.495(5) . yes
N2 C6 1.500(6) . yes
N2 C11 1.518(5) . yes
N3 C12 1.139(5) . yes
C1 C2 1.367(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.388(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.500(5) 2_655 ?
C6 C5 1.500(5) 2_655 ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.524(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.516(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.509(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.520(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C11 1.514(8) 2_655 ?
C11 H11 1.0000 . ?
C12 C13 1.460(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
Cl1 O2X 1.347(19) . ?
Cl1 O3X 1.379(18) . ?
Cl1 O4 1.397(4) . ?
Cl1 O1 1.407(4) . ?
Cl1 O2 1.412(4) . ?
Cl1 O3 1.429(5) . ?
Cl1 O4X 1.45(2) . ?
O5 H5A 0.95(2) . ?
O5 H5B 0.95(2) . ?

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
N3 Fe1 N3 90.8(2) . 2_655 yes
N3 Fe1 N1 86.04(14) . 2_655 yes
N3 Fe1 N1 94.90(15) 2_655 2_655 yes
N3 Fe1 N1 94.90(15) . . yes
N3 Fe1 N1 86.04(14) 2_655 . yes
N1 Fe1 N1 178.67(19) 2_655 . yes
N3 Fe1 N2 177.26(15) . 2_655 yes
N3 Fe1 N2 91.91(13) 2_655 2_655 yes
N1 Fe1 N2 93.27(13) 2_655 2_655 yes
N1 Fe1 N2 85.75(14) . 2_655 yes
N3 Fe1 N2 91.91(13) . . yes
N3 Fe1 N2 177.26(15) 2_655 . yes
N1 Fe1 N2 85.75(14) 2_655 . yes
N1 Fe1 N2 93.27(13) . . yes
N2 Fe1 N2 85.38(18) 2_655 . yes
C5 N1 C1 117.4(4) . . yes
C5 N1 Fe1 115.3(3) . . yes
C1 N1 Fe1 127.2(3) . . yes
C7 N2 C6 108.8(3) . . yes
C7 N2 C11 106.3(3) . . yes
C6 N2 C11 112.2(3) . . yes
C7 N2 Fe1 116.3(2) . . yes
C6 N2 Fe1 107.0(2) . . yes
C11 N2 Fe1 106.4(2) . . yes
C12 N3 Fe1 171.9(4) . . yes
N1 C1 C2 122.4(4) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 119.7(4) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 118.1(4) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 122.6(4) . . ?
N1 C5 C6 116.2(4) . 2_655 ?
C4 C5 C6 121.1(4) . 2_655 ?
N2 C6 C5 113.8(4) . 2_655 ?
N2 C6 H6A 108.8 . . ?
C5 C6 H6A 108.8 2_655 . ?
N2 C6 H6B 108.8 . . ?
C5 C6 H6B 108.8 2_655 . ?
H6A C6 H6B 107.7 . . ?
N2 C7 C8 113.5(3) . . ?
N2 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
N2 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 C7 112.0(4) . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 112.4(3) . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 C11 109.6(3) . . ?
C9 C10 H10A 109.8 . . ?
C11 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
C11 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C11 C11 N2 106.4(3) 2_655 . ?
C11 C11 C10 117.8(3) 2_655 . ?
N2 C11 C10 113.8(3) . . ?
C11 C11 H11 106.0 2_655 . ?
N2 C11 H11 106.0 . . ?
C10 C11 H11 106.0 . . ?
N3 C12 C13 178.6(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2X Cl1 O3X 110.3(16) . . ?
O2X Cl1 O4 119.4(14) . . ?
O3X Cl1 O4 51.7(11) . . ?
O2X Cl1 O1 126.0(15) . . ?
O3X Cl1 O1 97.6(12) . . ?
O4 Cl1 O1 114.4(3) . . ?
O2X Cl1 O2 58.1(14) . . ?
O3X Cl1 O2 154.1(13) . . ?
O4 Cl1 O2 110.8(3) . . ?
O1 Cl1 O2 107.8(3) . . ?
O2X Cl1 O3 49.6(14) . . ?
O3X Cl1 O3 67.9(10) . . ?
O4 Cl1 O3 108.0(3) . . ?
O1 Cl1 O3 108.3(3) . . ?
O2 Cl1 O3 107.4(3) . . ?
O2X Cl1 O4X 113.0(19) . . ?
O3X Cl1 O4X 102.3(14) . . ?
O4 Cl1 O4X 51.2(8) . . ?
O1 Cl1 O4X 104.4(8) . . ?
O2 Cl1 O4X 67.0(10) . . ?
O3 Cl1 O4X 146.8(7) . . ?
H5A O5 H5B 87(10) . . ?
#===END