# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005


data_global
_journal_name_full               Chem.Commun.
#===============================================================
# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_coden_Cambridge         0182
#=====================================================================
# 1. SUBMISSION DETAILS

_publ_contact_author             
# Name and address of author for correspondence
;
Xiao-Ming chen
School of Chemistry and Chemical Engineering
Sun Yst-Sen University
Guangzhou 510275
P. R. China
;
_publ_contact_author_phone       86-20-84112074
_publ_contact_author_fax         86-20-84112245
_publ_contact_author_email       cescxm@zsu.edu.cn
_publ_requested_coeditor_name    ?
_publ_contact_letter             
;
Dear Sir or Madam:
Please consider this CIF as supplmentary data for a manuscript
submitted to Chem. Commun.
;
_journal_year                    ?
_journal_page_first              ?

#======================================================
# 3. TITLE AND AUTHOR LIST

_publ_section_title              
;
An Organically Sandwiched Cobalt Hydroxide Possessing a
Distorted Kagom/'e Lattice: Evidence for coexistence of
Spin Frustration and Long range ordering
;

loop_
_publ_author_name
_publ_author_address
'Yan-Zhen Zheng'
; School of Chemistry and Chemical Engineering
Sun Yat-Sen University
Guangzhou 510275
P. R. China
;
'Ming-Liang Tong'
; School of Chemistry and Chemical Engineering
Sun Yat-Sen University
Guangzhou 510275
P. R. China
;
'Wei-Xiong Zhang'
; School of Chemistry and Chemical Engineering
Sun Yat-Sen University
Guangzhou 510275
P. R. China
;
'Xiao-Ming Chen'
; School of Chemistry and Chemical Engineering
Sun Yat-Sen University
Guangzhou 510275
P. R. China
;
_publ_contact_author_name        'Xiao-Ming chen'
#============================================================

data_1
_database_code_depnum_ccdc_archive 'CCDC 277621'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H22 Co3 O10'
_chemical_formula_weight         551.13

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   13.6274(9)
_cell_length_b                   10.0360(7)
_cell_length_c                   28.5576(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3905.7(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2232
_exptl_absorpt_coefficient_mu    2.571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7148
_exptl_absorpt_correction_T_max  0.9504
_exptl_absorpt_process_details   Sadabs

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18903
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3838
_reflns_number_gt                2966
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SMART'
_computing_publication_material  'Bruker SMART'

_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
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0808P)^2^+4.8704P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3838
_refine_ls_number_parameters     262
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1443
_refine_ls_wR_factor_gt          0.1271
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.087
_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
Co1 Co 0.53086(5) 0.23131(7) 0.28203(2) 0.0211(2) Uani 1 1 d . . .
Co2 Co 0.38877(5) 0.02044(7) 0.24810(2) 0.0168(2) Uani 1 1 d . . .
Co3 Co 0.25991(5) 0.27575(7) 0.25481(2) 0.0183(2) Uani 1 1 d . . .
O1 O 0.4974(2) 0.0471(3) 0.29954(13) 0.0209(8) Uani 1 1 d . . .
O2 O 0.4795(3) -0.1332(4) 0.34354(15) 0.0453(12) Uani 1 1 d U . .
O3 O 0.7029(3) 0.1644(4) 0.30309(13) 0.0261(8) Uani 1 1 d . . .
O4 O 0.7730(3) -0.0355(4) 0.29473(14) 0.0294(9) Uani 1 1 d . . .
O5 O 0.5045(3) 0.5273(4) 0.30472(14) 0.0286(9) Uani 1 1 d . . .
O6 O 0.5127(3) 0.3324(4) 0.33990(13) 0.0281(9) Uani 1 1 d . . .
O7 O 0.2926(3) 0.3963(3) 0.31053(13) 0.0244(8) Uani 1 1 d . . .
O8 O 0.2184(2) 0.5896(3) 0.29474(12) 0.0212(8) Uani 1 1 d . . .
O9 O 0.4024(2) 0.2316(3) 0.24188(12) 0.0189(8) Uani 1 1 d . . .
H9B H 0.4183 0.2548 0.2094 0.023 Uiso 1 1 calc R . .
O10 O 0.6161(2) 0.3179(4) 0.23677(12) 0.0184(7) Uani 1 1 d . . .
H10A H 0.5946 0.3001 0.2046 0.022 Uiso 1 1 calc R . .
C1 C 0.5773(4) 0.0424(5) 0.37525(17) 0.0214(11) Uani 1 1 d . . .
H1A H 0.5713 0.1395 0.3730 0.026 Uiso 1 1 calc R . .
C2 C 0.6835(4) 0.0029(6) 0.36442(19) 0.0288(13) Uani 1 1 d . . .
H2A H 0.6884 -0.0945 0.3660 0.035 Uiso 1 1 calc R . .
C3 C 0.7527(5) 0.0621(9) 0.4011(2) 0.057(2) Uani 1 1 d U . .
H3A H 0.7518 0.1585 0.3986 0.069 Uiso 1 1 calc R . .
H3B H 0.8191 0.0321 0.3950 0.069 Uiso 1 1 calc R . .
C4 C 0.7228(6) 0.0211(10) 0.4507(3) 0.070(2) Uani 1 1 d U . .
H4A H 0.7310 -0.0743 0.4543 0.084 Uiso 1 1 calc R . .
H4B H 0.7655 0.0649 0.4732 0.084 Uiso 1 1 calc R . .
C5 C 0.6176(5) 0.0581(9) 0.4608(2) 0.056(2) Uani 1 1 d U . .
H5A H 0.6111 0.1543 0.4608 0.067 Uiso 1 1 calc R . .
H5B H 0.5995 0.0257 0.4916 0.067 Uiso 1 1 calc R . .
C6 C 0.5492(5) -0.0007(7) 0.4247(2) 0.0391(15) Uani 1 1 d U . .
H6A H 0.4826 0.0277 0.4312 0.047 Uiso 1 1 calc R . .
H6B H 0.5513 -0.0971 0.4267 0.047 Uiso 1 1 calc R . .
C7 C 0.5120(4) -0.0213(6) 0.33798(19) 0.0242(12) Uani 1 1 d . . .
C8 C 0.7209(3) 0.0477(5) 0.31689(18) 0.0206(11) Uani 1 1 d . . .
C9 C 0.4166(4) 0.4986(5) 0.37659(18) 0.0237(11) Uani 1 1 d . . .
H9A H 0.3863 0.4202 0.3910 0.028 Uiso 1 1 calc R . .
C10 C 0.4720(4) 0.5727(7) 0.4146(2) 0.0368(15) Uani 1 1 d . . .
H10B H 0.5034 0.6507 0.4012 0.044 Uiso 1 1 calc R . .
H10C H 0.5229 0.5155 0.4273 0.044 Uiso 1 1 calc R . .
C11 C 0.4036(5) 0.6159(9) 0.4540(2) 0.054(2) Uani 1 1 d . . .
H11A H 0.4401 0.6683 0.4766 0.065 Uiso 1 1 calc R . .
H11B H 0.3784 0.5376 0.4699 0.065 Uiso 1 1 calc R . .
C12 C 0.3177(5) 0.6986(8) 0.4353(2) 0.054(2) Uani 1 1 d . . .
H12A H 0.2728 0.7179 0.4607 0.065 Uiso 1 1 calc R . .
H12B H 0.3424 0.7827 0.4234 0.065 Uiso 1 1 calc R . .
C13 C 0.2629(4) 0.6273(7) 0.3968(2) 0.0361(15) Uani 1 1 d . . .
H13A H 0.2123 0.6854 0.3843 0.043 Uiso 1 1 calc R . .
H13B H 0.2312 0.5486 0.4094 0.043 Uiso 1 1 calc R . .
C14 C 0.3336(4) 0.5863(5) 0.35705(17) 0.0209(11) Uani 1 1 d . . .
H14A H 0.3633 0.6676 0.3444 0.025 Uiso 1 1 calc R . .
C15 C 0.4826(3) 0.4498(5) 0.33722(18) 0.0195(11) Uani 1 1 d . . .
C16 C 0.2783(3) 0.5185(5) 0.31783(18) 0.0190(11) Uani 1 1 d . . .

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
Co1 0.0201(4) 0.0159(4) 0.0274(4) 0.0012(3) 0.0007(3) -0.0057(3)
Co2 0.0117(3) 0.0123(4) 0.0264(4) -0.0014(3) 0.0002(3) -0.0003(3)
Co3 0.0113(3) 0.0152(4) 0.0283(4) -0.0027(3) -0.0007(3) 0.0005(3)
O1 0.0212(18) 0.0159(19) 0.0257(19) 0.0041(15) -0.0054(15) -0.0049(14)
O2 0.069(3) 0.031(2) 0.037(2) 0.0130(19) -0.018(2) -0.025(2)
O3 0.027(2) 0.020(2) 0.031(2) 0.0018(16) 0.0079(16) 0.0035(16)
O4 0.026(2) 0.024(2) 0.038(2) 0.0085(17) 0.0107(18) 0.0065(16)
O5 0.028(2) 0.023(2) 0.035(2) 0.0019(17) 0.0110(17) 0.0043(16)
O6 0.033(2) 0.020(2) 0.031(2) 0.0005(17) -0.0011(17) 0.0083(17)
O7 0.0228(19) 0.0156(18) 0.035(2) -0.0064(16) -0.0080(16) 0.0041(15)
O8 0.0185(18) 0.0134(18) 0.032(2) 0.0014(15) -0.0062(15) -0.0003(14)
O9 0.0139(17) 0.0159(19) 0.0270(19) 0.0010(14) 0.0001(14) -0.0008(14)
O10 0.0120(16) 0.0189(19) 0.0243(18) 0.0003(15) -0.0003(14) -0.0001(14)
C1 0.022(3) 0.023(3) 0.020(3) -0.002(2) 0.001(2) -0.001(2)
C2 0.026(3) 0.032(3) 0.029(3) 0.010(2) 0.003(2) 0.007(2)
C3 0.043(3) 0.080(4) 0.048(3) 0.006(3) -0.008(3) -0.007(3)
C4 0.063(4) 0.094(5) 0.052(4) 0.008(3) -0.013(3) -0.007(4)
C5 0.063(4) 0.070(4) 0.036(3) -0.001(3) 0.002(3) -0.007(3)
C6 0.034(3) 0.057(4) 0.027(3) 0.004(3) 0.004(3) -0.010(3)
C7 0.021(3) 0.029(3) 0.023(3) 0.002(2) -0.001(2) -0.003(2)
C8 0.012(2) 0.025(3) 0.025(3) 0.003(2) 0.002(2) -0.002(2)
C9 0.026(3) 0.022(3) 0.023(3) -0.003(2) 0.002(2) 0.003(2)
C10 0.030(3) 0.050(4) 0.030(3) -0.003(3) -0.003(3) 0.002(3)
C11 0.055(4) 0.077(6) 0.031(4) -0.016(4) -0.002(3) 0.010(4)
C12 0.050(4) 0.066(5) 0.047(4) -0.023(4) 0.008(3) 0.014(4)
C13 0.034(3) 0.040(4) 0.035(3) -0.009(3) 0.001(3) 0.009(3)
C14 0.023(3) 0.016(3) 0.024(3) -0.004(2) 0.000(2) 0.002(2)
C15 0.014(2) 0.020(3) 0.025(3) -0.007(2) -0.004(2) -0.001(2)
C16 0.014(2) 0.016(3) 0.027(3) 0.002(2) 0.006(2) -0.001(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
Co1 O10 1.943(3) . ?
Co1 O6 1.955(4) . ?
Co1 O1 1.968(3) . ?
Co1 O9 2.093(3) . ?
Co2 O4 2.073(4) 6_556 ?
Co2 O10 2.080(4) 3_645 ?
Co2 O8 2.095(3) 8_655 ?
Co2 O5 2.096(4) 3_645 ?
Co2 O1 2.102(3) . ?
Co2 O9 2.135(3) . ?
Co3 O10 2.019(3) 6_556 ?
Co3 O9 2.025(3) . ?
Co3 O7 2.048(4) . ?
Co3 O3 2.142(4) 6_556 ?
Co3 O8 2.209(3) 8_655 ?
Co3 O4 2.406(4) 3_655 ?
O1 C7 1.310(6) . ?
O2 C7 1.218(7) . ?
O3 C8 1.260(6) . ?
O3 Co3 2.142(4) 6_656 ?
O4 C8 1.267(6) . ?
O4 Co2 2.073(4) 6_656 ?
O4 Co3 2.406(4) 3_645 ?
O5 C15 1.247(6) . ?
O5 Co2 2.096(4) 3_655 ?
O6 C15 1.251(6) . ?
O7 C16 1.259(6) . ?
O8 C16 1.269(6) . ?
O8 Co2 2.095(3) 8_665 ?
O8 Co3 2.209(3) 8_665 ?
O9 H9B 0.9800 . ?
O10 Co3 2.019(3) 6_656 ?
O10 Co2 2.080(4) 3_655 ?
O10 H10A 0.9800 . ?
C1 C6 1.524(8) . ?
C1 C7 1.527(7) . ?
C1 C2 1.533(7) . ?
C1 H1A 0.9800 . ?
C2 C8 1.518(7) . ?
C2 C3 1.530(9) . ?
C2 H2A 0.9800 . ?
C3 C4 1.531(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.509(11) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.511(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C9 C10 1.518(8) . ?
C9 C15 1.521(7) . ?
C9 C14 1.538(7) . ?
C9 H9A 0.9800 . ?
C10 C11 1.524(9) . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.532(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.509(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.545(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C16 1.512(7) . ?
C14 H14A 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
O10 Co1 O6 113.96(16) . . ?
O10 Co1 O1 136.68(16) . . ?
O6 Co1 O1 104.07(16) . . ?
O10 Co1 O9 97.76(14) . . ?
O6 Co1 O9 110.90(14) . . ?
O1 Co1 O9 86.93(14) . . ?
O4 Co2 O10 80.40(14) 6_556 3_645 ?
O4 Co2 O8 86.24(15) 6_556 8_655 ?
O10 Co2 O8 99.74(13) 3_645 8_655 ?
O4 Co2 O5 96.43(16) 6_556 3_645 ?
O10 Co2 O5 101.75(14) 3_645 3_645 ?
O8 Co2 O5 158.49(14) 8_655 3_645 ?
O4 Co2 O1 169.16(15) 6_556 . ?
O10 Co2 O1 90.11(13) 3_645 . ?
O8 Co2 O1 90.25(14) 8_655 . ?
O5 Co2 O1 90.60(16) 3_645 . ?
O4 Co2 O9 106.63(14) 6_556 . ?
O10 Co2 O9 172.15(14) 3_645 . ?
O8 Co2 O9 77.58(13) 8_655 . ?
O5 Co2 O9 81.22(14) 3_645 . ?
O1 Co2 O9 82.55(13) . . ?
O10 Co3 O9 176.27(14) 6_556 . ?
O10 Co3 O7 89.71(14) 6_556 . ?
O9 Co3 O7 93.57(14) . . ?
O10 Co3 O3 81.30(14) 6_556 6_556 ?
O9 Co3 O3 95.35(14) . 6_556 ?
O7 Co3 O3 170.76(14) . 6_556 ?
O10 Co3 O8 104.20(14) 6_556 8_655 ?
O9 Co3 O8 77.35(13) . 8_655 ?
O7 Co3 O8 93.99(14) . 8_655 ?
O3 Co3 O8 90.32(14) 6_556 8_655 ?
O10 Co3 O4 73.98(13) 6_556 3_655 ?
O9 Co3 O4 104.11(13) . 3_655 ?
O7 Co3 O4 91.87(14) . 3_655 ?
O3 Co3 O4 83.62(13) 6_556 3_655 ?
O8 Co3 O4 173.87(13) 8_655 3_655 ?
C7 O1 Co1 132.0(3) . . ?
C7 O1 Co2 128.7(3) . . ?
Co1 O1 Co2 96.05(15) . . ?
C8 O3 Co3 131.0(3) . 6_656 ?
C8 O4 Co2 122.9(3) . 6_656 ?
C8 O4 Co3 135.1(3) . 3_645 ?
Co2 O4 Co3 90.48(14) 6_656 3_645 ?
C15 O5 Co2 133.0(3) . 3_655 ?
C15 O6 Co1 118.6(4) . . ?
C16 O7 Co3 132.1(3) . . ?
C16 O8 Co2 126.4(3) . 8_665 ?
C16 O8 Co3 131.2(3) . 8_665 ?
Co2 O8 Co3 92.58(13) 8_665 8_665 ?
Co3 O9 Co1 134.61(18) . . ?
Co3 O9 Co2 96.81(14) . . ?
Co1 O9 Co2 91.47(13) . . ?
Co3 O9 H9B 109.5 . . ?
Co1 O9 H9B 109.5 . . ?
Co2 O9 H9B 109.5 . . ?
Co1 O10 Co3 114.05(17) . 6_656 ?
Co1 O10 Co2 106.24(16) . 3_655 ?
Co3 O10 Co2 102.18(15) 6_656 3_655 ?
Co1 O10 H10A 111.3 . . ?
Co3 O10 H10A 111.3 6_656 . ?
Co2 O10 H10A 111.3 3_655 . ?
C6 C1 C7 112.4(5) . . ?
C6 C1 C2 110.5(5) . . ?
C7 C1 C2 107.5(4) . . ?
C6 C1 H1A 108.8 . . ?
C7 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
C8 C2 C3 106.8(5) . . ?
C8 C2 C1 114.9(4) . . ?
C3 C2 C1 110.1(5) . . ?
C8 C2 H2A 108.3 . . ?
C3 C2 H2A 108.3 . . ?
C1 C2 H2A 108.3 . . ?
C2 C3 C4 111.4(6) . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C5 C4 C3 111.3(7) . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 C6 111.1(6) . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C5 C6 C1 111.5(5) . . ?
C5 C6 H6A 109.3 . . ?
C1 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
C1 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
O2 C7 O1 122.5(5) . . ?
O2 C7 C1 120.5(5) . . ?
O1 C7 C1 117.0(5) . . ?
O3 C8 O4 124.5(5) . . ?
O3 C8 C2 119.3(5) . . ?
O4 C8 C2 116.1(5) . . ?
C10 C9 C15 113.1(5) . . ?
C10 C9 C14 110.2(5) . . ?
C15 C9 C14 110.5(4) . . ?
C10 C9 H9A 107.6 . . ?
C15 C9 H9A 107.6 . . ?
C14 C9 H9A 107.6 . . ?
C9 C10 C11 111.3(5) . . ?
C9 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C9 C10 H10C 109.4 . . ?
C11 C10 H10C 109.4 . . ?
H10B C10 H10C 108.0 . . ?
C10 C11 C12 111.3(6) . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C13 C12 C11 112.1(6) . . ?
C13 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 C14 110.6(5) . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C16 C14 C9 112.2(4) . . ?
C16 C14 C13 110.6(4) . . ?
C9 C14 C13 110.2(4) . . ?
C16 C14 H14A 107.9 . . ?
C9 C14 H14A 107.9 . . ?
C13 C14 H14A 107.9 . . ?
O5 C15 O6 123.7(5) . . ?
O5 C15 C9 119.4(5) . . ?
O6 C15 C9 116.9(5) . . ?
O7 C16 O8 124.1(5) . . ?
O7 C16 C14 119.0(4) . . ?
O8 C16 C14 116.9(4) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.359