# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Roger Bishop'
'Donald C. Craig'
'Vi T. Nguyen'
'Marcia Scudder'

_publ_contact_author_name        'Roger Bishop'
_publ_contact_author_email       R.BISHOP@UNSW.EDU.AU

_publ_section_title              
;
Alternative crystal forms produced by a dialcohol
inclusion host
;

# Attachment 'drb160.cif'

data_drb160
_database_code_depnum_ccdc_archive 'CCDC 703845'

_audit_creation_method           'RAELSPUB and manual entry'

_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C11 H20 O2),H2 O'
_chemical_formula_sum            'C22 H42 O5'
_chemical_formula_iupac          ?
_chemical_formula_weight         386.6
_chemical_absolute_configuration ?

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

_cell_length_a                   12.047(2)
_cell_length_b                   14.947(1)
_cell_length_c                   13.020(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.404(7)
_cell_angle_gamma                90
_cell_volume                     2182.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10
_cell_measurement_theta_min      20
_cell_measurement_theta_max      25
_cell_measurement_temperature    294
_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_size_rad          0.1
_exptl_crystal_density_diffrn    1.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856.0
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

# EXPERIMENTAL DATA

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       ω--2θ
_diffrn_reflns_number            4333
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_theta_max         70
_diffrn_measured_fraction_theta_max 1.00
_diffrn_reflns_theta_full        70
_diffrn_measured_fraction_theta_full 1.00
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         1
_diffrn_standards_interval_time  30
_diffrn_standards_decay_%        0

# REFINEMENT DATA

_refine_special_details          ?
_reflns_number_total             4131
_reflns_number_gt                2560
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.048
_refine_ls_wR_factor_ref         0.062
_refine_ls_abs_structure_Flack   ?
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         2560
_refine_ls_number_parameters     244
_refine_ls_goodness_of_fit_ref   1.78
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.0004F²]'
_refine_ls_shift/su_max          0.003
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_atom_type_scat_source           
'International Tables for X-ray Crystallography, Vol. IV'

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_type_symbol
_atom_site_occupancy
O1A 0.5738(2) 0.8411(1) 0.8527(2) 0.0617(5) Uani O 1.0
O2A 0.4792(3) 0.5896(1) 0.4951(2) 0.0931(8) Uani O 1.0
C1A 0.4207(2) 0.7297(2) 0.7563(2) 0.0430(6) Uani C 1.0
C2A 0.5499(2) 0.7480(2) 0.8304(2) 0.0458(6) Uani C 1.0
C3A 0.6389(2) 0.7098(2) 0.7858(2) 0.0483(6) Uani C 1.0
C4A 0.6139(2) 0.6112(2) 0.7522(2) 0.0522(7) Uani C 1.0
C5A 0.4822(2) 0.5905(2) 0.6858(2) 0.0476(6) Uani C 1.0
C6A 0.4263(3) 0.6254(2) 0.5677(2) 0.0561(7) Uani C 1.0
C7A 0.4245(2) 0.7267(2) 0.5601(2) 0.0463(6) Uani C 1.0
C8A 0.3730(2) 0.7701(2) 0.6396(2) 0.0452(6) Uani C 1.0
C9A 0.4070(2) 0.6280(2) 0.7483(2) 0.0511(7) Uani C 1.0
C10A 0.7010(3) 0.5782(2) 0.7002(3) 0.085(1) Uani C 1.0
C11A 0.3788(3) 0.8715(2) 0.6340(3) 0.0694(9) Uani C 1.0
O1B 0.0456(2) 0.3388(1) 0.3754(1) 0.0565(5) Uani O 1.0
O2B 0.0931(2) -0.0038(1) 0.1817(1) 0.0545(5) Uani O 1.0
C1B -0.0595(2) 0.1967(2) 0.3261(2) 0.0520(7) Uani C 1.0
C2B 0.0536(2) 0.2451(2) 0.3987(2) 0.0456(6) Uani C 1.0
C3B 0.1652(2) 0.2044(2) 0.3901(2) 0.0449(6) Uani C 1.0
C4B 0.1725(2) 0.1025(2) 0.4066(2) 0.0506(7) Uani C 1.0
C5B 0.0539(3) 0.0537(2) 0.3432(2) 0.0525(7) Uani C 1.0
C6B 0.0119(2) 0.0462(2) 0.2183(2) 0.0504(7) Uani C 1.0
C7B -0.0120(2) 0.1364(2) 0.1603(2) 0.0515(7) Uani C 1.0
C8B -0.0921(2) 0.1963(2) 0.2001(2) 0.0541(7) Uani C 1.0
C9B -0.0470(3) 0.1002(2) 0.3682(3) 0.0649(8) Uani C 1.0
C10B 0.2815(3) 0.0645(2) 0.3883(3) 0.0654(8) Uani C 1.0
C11B -0.1034(3) 0.2890(2) 0.1481(2) 0.0705(9) Uani C 1.0
OW 0.7923(2) 0.9332(1) 0.9518(2) 0.0640(5) Uani O 1.0
H1O1A 0.5441 0.8629 0.8973 0.062 Uani H 1.0
H1O2A 0.4922 0.5336 0.4982 0.093 Uani H 0.5
HC1A 0.3715 0.7511 0.7938 0.043 Uani H 1.0
HC2A 0.5630 0.7194 0.8990 0.046 Uani H 1.0
H1C3A 0.7163 0.7144 0.8410 0.048 Uani H 1.0
H2C3A 0.6357 0.7434 0.7229 0.048 Uani H 1.0
HC4A 0.6330 0.5789 0.8193 0.052 Uani H 1.0
HC5A 0.4731 0.5273 0.6831 0.048 Uani H 1.0
HC6A 0.3454 0.6064 0.5406 0.056 Uani H 1.0
H1C7A 0.3772 0.7438 0.4869 0.046 Uani H 1.0
H2C7A 0.5038 0.7475 0.5774 0.046 Uani H 1.0
HC8A 0.2905 0.7559 0.6107 0.045 Uani H 1.0
H1C9A 0.3256 0.6130 0.7101 0.051 Uani H 1.0
H2C9A 0.4333 0.6030 0.8204 0.051 Uani H 1.0
H1C10A 0.7800 0.5936 0.7464 0.085 Uani H 1.0
H2C10A 0.6948 0.5150 0.6919 0.085 Uani H 1.0
H3C10A 0.6826 0.6053 0.6299 0.085 Uani H 1.0
H1C11A 0.3477 0.8901 0.5591 0.069 Uani H 1.0
H2C11A 0.3330 0.8972 0.6724 0.069 Uani H 1.0
H3C11A 0.4593 0.8905 0.6671 0.069 Uani H 1.0
H1O1B 0.0954 0.3678 0.4285 0.056 Uani H 1.0
H1O2B 0.0643 -0.0554 0.1605 0.054 Uani H 1.0
HC1B -0.1245 0.2228 0.3401 0.052 Uani H 1.0
HC2B 0.0593 0.2383 0.4730 0.046 Uani H 1.0
H1C3B 0.2328 0.2309 0.4448 0.045 Uani H 1.0
H2C3B 0.1663 0.2174 0.3190 0.045 Uani H 1.0
HC4B 0.1868 0.0933 0.4826 0.051 Uani H 1.0
HC5B 0.0606 -0.0053 0.3718 0.052 Uani H 1.0
HC6B -0.0615 0.0144 0.1943 0.050 Uani H 1.0
H1C7B -0.0502 0.1269 0.0832 0.052 Uani H 1.0
H2C7B 0.0619 0.1660 0.1745 0.052 Uani H 1.0
HC8B -0.1694 0.1706 0.1702 0.054 Uani H 1.0
H1C9B -0.1197 0.0690 0.3323 0.065 Uani H 1.0
H2C9B -0.0291 0.1002 0.4455 0.065 Uani H 1.0
H1C10B 0.3502 0.0981 0.4300 0.065 Uani H 1.0
H2C10B 0.2924 0.0038 0.4114 0.065 Uani H 1.0
H3C10B 0.2698 0.0680 0.3122 0.065 Uani H 1.0
H1C11B -0.1235 0.2831 0.0708 0.071 Uani H 1.0
H2C11B -0.1640 0.3217 0.1620 0.071 Uani H 1.0
H3C11B -0.0297 0.3198 0.1792 0.071 Uani H 1.0
H1OW 0.7272 0.9064 0.9167 0.064 Uani H 1.0
H2OW 0.8223 0.9529 0.9064 0.064 Uani H 1.0


# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C2A 1.430(3) 1_555 1_555 no
O2A C6A 1.424(3) 1_555 1_555 no
C1A C2A 1.527(3) 1_555 1_555 no
C1A C8A 1.539(3) 1_555 1_555 no
C1A C9A 1.529(3) 1_555 1_555 no
C2A C3A 1.506(3) 1_555 1_555 no
C3A C4A 1.535(3) 1_555 1_555 no
C4A C5A 1.536(3) 1_555 1_555 no
C4A C10A 1.524(4) 1_555 1_555 no
C5A C6A 1.528(3) 1_555 1_555 no
C5A C9A 1.528(3) 1_555 1_555 no
C6A C7A 1.517(3) 1_555 1_555 no
C7A C8A 1.530(3) 1_555 1_555 no
C8A C11A 1.520(3) 1_555 1_555 no
O1B C2B 1.430(3) 1_555 1_555 no
O2B C6B 1.442(3) 1_555 1_555 no
C1B C2B 1.527(3) 1_555 1_555 no
C1B C8B 1.541(4) 1_555 1_555 no
C1B C9B 1.531(4) 1_555 1_555 no
C2B C3B 1.517(3) 1_555 1_555 no
C3B C4B 1.537(3) 1_555 1_555 no
C4B C5B 1.547(3) 1_555 1_555 no
C4B C10B 1.527(4) 1_555 1_555 no
C5B C6B 1.521(4) 1_555 1_555 no
C5B C9B 1.535(4) 1_555 1_555 no
C6B C7B 1.521(3) 1_555 1_555 no
C7B C8B 1.538(3) 1_555 1_555 no
C8B C11B 1.526(4) 1_555 1_555 no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2A C1A C8A 118.7(2) 1_555 1_555 1_555 no
C2A C1A C9A 106.3(2) 1_555 1_555 1_555 no
C8A C1A C9A 109.3(2) 1_555 1_555 1_555 no
O1A C2A C1A 112.7(2) 1_555 1_555 1_555 no
O1A C2A C3A 109.2(2) 1_555 1_555 1_555 no
C1A C2A C3A 113.2(2) 1_555 1_555 1_555 no
C2A C3A C4A 112.4(2) 1_555 1_555 1_555 no
C3A C4A C5A 114.1(2) 1_555 1_555 1_555 no
C3A C4A C10A 110.0(2) 1_555 1_555 1_555 no
C5A C4A C10A 115.0(3) 1_555 1_555 1_555 no
C4A C5A C6A 118.9(2) 1_555 1_555 1_555 no
C4A C5A C9A 108.5(2) 1_555 1_555 1_555 no
C6A C5A C9A 106.4(2) 1_555 1_555 1_555 no
O2A C6A C5A 113.5(2) 1_555 1_555 1_555 no
O2A C6A C7A 109.4(2) 1_555 1_555 1_555 no
C5A C6A C7A 113.4(2) 1_555 1_555 1_555 no
C6A C7A C8A 112.2(2) 1_555 1_555 1_555 no
C1A C8A C7A 113.9(2) 1_555 1_555 1_555 no
C1A C8A C11A 115.5(2) 1_555 1_555 1_555 no
C7A C8A C11A 110.7(2) 1_555 1_555 1_555 no
C1A C9A C5A 109.3(2) 1_555 1_555 1_555 no
C2B C1B C8B 118.9(2) 1_555 1_555 1_555 no
C2B C1B C9B 106.0(2) 1_555 1_555 1_555 no
C8B C1B C9B 109.3(2) 1_555 1_555 1_555 no
O1B C2B C1B 110.9(2) 1_555 1_555 1_555 no
O1B C2B C3B 111.7(2) 1_555 1_555 1_555 no
C1B C2B C3B 112.3(2) 1_555 1_555 1_555 no
C2B C3B C4B 113.2(2) 1_555 1_555 1_555 no
C3B C4B C5B 113.5(2) 1_555 1_555 1_555 no
C3B C4B C10B 110.8(2) 1_555 1_555 1_555 no
C5B C4B C10B 114.9(2) 1_555 1_555 1_555 no
C4B C5B C6B 119.2(2) 1_555 1_555 1_555 no
C4B C5B C9B 108.8(2) 1_555 1_555 1_555 no
C6B C5B C9B 106.3(2) 1_555 1_555 1_555 no
O2B C6B C5B 113.0(2) 1_555 1_555 1_555 no
O2B C6B C7B 108.9(2) 1_555 1_555 1_555 no
C5B C6B C7B 113.2(2) 1_555 1_555 1_555 no
C6B C7B C8B 112.1(2) 1_555 1_555 1_555 no
C1B C8B C7B 114.5(2) 1_555 1_555 1_555 no
C1B C8B C11B 114.5(2) 1_555 1_555 1_555 no
C7B C8B C11B 110.1(2) 1_555 1_555 1_555 no
C1B C9B C5B 109.4(2) 1_555 1_555 1_555 no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8A C1A C2A O1A 61.0(3) 1_555 1_555 1_555 1_555 no
C8A C1A C2A C3A -63.4(3) 1_555 1_555 1_555 1_555 no
C9A C1A C2A O1A -175.4(2) 1_555 1_555 1_555 1_555 no
C9A C1A C2A C3A 60.1(3) 1_555 1_555 1_555 1_555 no
C2A C1A C8A C7A 70.8(3) 1_555 1_555 1_555 1_555 no
C2A C1A C8A C11A -58.9(3) 1_555 1_555 1_555 1_555 no
C9A C1A C8A C7A -51.2(3) 1_555 1_555 1_555 1_555 no
C9A C1A C8A C11A 179.1(2) 1_555 1_555 1_555 1_555 no
C2A C1A C9A C5A -66.8(2) 1_555 1_555 1_555 1_555 no
C8A C1A C9A C5A 62.4(3) 1_555 1_555 1_555 1_555 no
O1A C2A C3A C4A -176.1(2) 1_555 1_555 1_555 1_555 no
C1A C2A C3A C4A -49.7(3) 1_555 1_555 1_555 1_555 no
C2A C3A C4A C5A 45.1(3) 1_555 1_555 1_555 1_555 no
C2A C3A C4A C10A 176.0(2) 1_555 1_555 1_555 1_555 no
C3A C4A C5A C6A 70.2(3) 1_555 1_555 1_555 1_555 no
C3A C4A C5A C9A -51.4(3) 1_555 1_555 1_555 1_555 no
C10A C4A C5A C6A -58.2(3) 1_555 1_555 1_555 1_555 no
C10A C4A C5A C9A -179.8(2) 1_555 1_555 1_555 1_555 no
C4A C5A C6A O2A 63.0(3) 1_555 1_555 1_555 1_555 no
C4A C5A C6A C7A -62.6(3) 1_555 1_555 1_555 1_555 no
C9A C5A C6A O2A -174.3(2) 1_555 1_555 1_555 1_555 no
C9A C5A C6A C7A 60.0(3) 1_555 1_555 1_555 1_555 no
C4A C5A C9A C1A 63.0(2) 1_555 1_555 1_555 1_555 no
C6A C5A C9A C1A -66.0(2) 1_555 1_555 1_555 1_555 no
O2A C6A C7A C8A -177.8(2) 1_555 1_555 1_555 1_555 no
C5A C6A C7A C8A -49.9(3) 1_555 1_555 1_555 1_555 no
C6A C7A C8A C1A 44.9(3) 1_555 1_555 1_555 1_555 no
C6A C7A C8A C11A 177.0(2) 1_555 1_555 1_555 1_555 no
C8B C1B C2B O1B 63.4(3) 1_555 1_555 1_555 1_555 no
C8B C1B C2B C3B -62.3(3) 1_555 1_555 1_555 1_555 no
C9B C1B C2B O1B -173.2(2) 1_555 1_555 1_555 1_555 no
C9B C1B C2B C3B 61.1(3) 1_555 1_555 1_555 1_555 no
C2B C1B C8B C7B 72.1(3) 1_555 1_555 1_555 1_555 no
C2B C1B C8B C11B -56.4(3) 1_555 1_555 1_555 1_555 no
C9B C1B C8B C7B -49.7(3) 1_555 1_555 1_555 1_555 no
C9B C1B C8B C11B -178.2(2) 1_555 1_555 1_555 1_555 no
C2B C1B C9B C5B -67.7(3) 1_555 1_555 1_555 1_555 no
C8B C1B C9B C5B 61.6(3) 1_555 1_555 1_555 1_555 no
O1B C2B C3B C4B -175.9(2) 1_555 1_555 1_555 1_555 no
C1B C2B C3B C4B -50.6(3) 1_555 1_555 1_555 1_555 no
C2B C3B C4B C5B 44.7(3) 1_555 1_555 1_555 1_555 no
C2B C3B C4B C10B 175.7(2) 1_555 1_555 1_555 1_555 no
C3B C4B C5B C6B 71.8(3) 1_555 1_555 1_555 1_555 no
C3B C4B C5B C9B -50.1(3) 1_555 1_555 1_555 1_555 no
C10B C4B C5B C6B -57.1(3) 1_555 1_555 1_555 1_555 no
C10B C4B C5B C9B -179.1(2) 1_555 1_555 1_555 1_555 no
C4B C5B C6B O2B 62.2(3) 1_555 1_555 1_555 1_555 no
C4B C5B C6B C7B -62.2(3) 1_555 1_555 1_555 1_555 no
C9B C5B C6B O2B -174.6(2) 1_555 1_555 1_555 1_555 no
C9B C5B C6B C7B 61.0(3) 1_555 1_555 1_555 1_555 no
C4B C5B C9B C1B 62.7(3) 1_555 1_555 1_555 1_555 no
C6B C5B C9B C1B -66.8(3) 1_555 1_555 1_555 1_555 no
O2B C6B C7B C8B -176.5(2) 1_555 1_555 1_555 1_555 no
C5B C6B C7B C8B -50.0(3) 1_555 1_555 1_555 1_555 no
C6B C7B C8B C1B 43.7(3) 1_555 1_555 1_555 1_555 no
C6B C7B C8B C11B 174.5(2) 1_555 1_555 1_555 1_555 no

# Attachment 'drb164.cif'

data_drb164
_database_code_depnum_ccdc_archive 'CCDC 703846'

_audit_creation_method           'RAELSPUB and manual entry'

_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C11 H20 O2), 0.5(C8 H10)'
_chemical_formula_sum            'C37 H65 O6'
_chemical_formula_iupac          ?
_chemical_formula_weight         605.9

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

_cell_length_a                   20.575(13)
_cell_length_b                   15.282(5)
_cell_length_c                   11.747(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.01(3)
_cell_angle_gamma                90
_cell_volume                     3693(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10
_cell_measurement_theta_min      10
_cell_measurement_theta_max      11
_cell_measurement_temperature    294
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    1.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1340.0
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T-min  ?
_exptl_absorpt_correction_T-max  ?

# EXPERIMENTAL DATA

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       ω--2θ
_diffrn_reflns_number            6667
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_theta_max         25
_diffrn_measured_fraction_theta_max 1.00
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 1.00
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         1
_diffrn_standards_interval_time  30
_diffrn_standards_decay_%        0

# REFINEMENT DATA

_refine_special_details          ?
_reflns_number_total             6479
_reflns_number_gt                2983
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.082
_refine_ls_wR_factor_ref         0.117
_refine_ls_abs_structure_Flack   ?
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         6479
_refine_ls_number_parameters     363
_refine_ls_goodness_of_fit_ref   1.55
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.0004F²]'
_refine_ls_shift/su_max          0.003
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_atom_type_scat_source           
'International Tables for X-ray Crystallography, Vol. IV'

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_type_symbol
_atom_site_occupancy
O1A 0.5443(2) -0.1048(2) 0.3316(3) 0.0656(9) Uani O 1.0
O2A 0.4577(2) 0.2493(2) 0.3066(3) 0.0639(9) Uani O 1.0
C1A 0.5330(2) 0.0091(3) 0.1796(4) 0.055(1) Uani C 1.0
C2A 0.5682(2) -0.0232(3) 0.2885(4) 0.052(1) Uani C 1.0
C3A 0.5649(2) 0.0414(3) 0.3870(4) 0.055(1) Uani C 1.0
C4A 0.5827(2) 0.1346(3) 0.3527(4) 0.055(1) Uani C 1.0
C5A 0.5519(2) 0.1646(3) 0.2389(4) 0.052(1) Uani C 1.0
C6A 0.4790(2) 0.1794(3) 0.2346(4) 0.052(1) Uani C 1.0
C7A 0.4376(2) 0.0985(3) 0.2520(4) 0.053(1) Uani C 1.0
C8A 0.4597(2) 0.0208(3) 0.1789(3) 0.056(1) Uani C 1.0
C9A 0.5656(2) 0.0960(3) 0.1499(4) 0.068(1) Uani C 1.0
C10A 0.5746(3) 0.1965(3) 0.4527(5) 0.074(2) Uani C 1.0
C11A 0.4193(3) -0.0586(3) 0.2073(5) 0.081(2) Uani C 1.0
O1B 0.3852(1) 0.3195(2) -0.0102(2) 0.0560(8) Uani O 1.0
O2B 0.1190(1) 0.1823(2) -0.0075(2) 0.0600(8) Uani O 1.0
C1B 0.2834(2) 0.3358(3) 0.0979(3) 0.055(1) Uani C 1.0
C2B 0.3386(2) 0.2766(3) 0.0596(3) 0.055(1) Uani C 1.0
C3B 0.3149(2) 0.1949(3) 0.0001(4) 0.057(1) Uani C 1.0
C4B 0.2624(2) 0.1452(3) 0.0668(4) 0.067(1) Uani C 1.0
C5B 0.2119(2) 0.2058(3) 0.1196(3) 0.062(1) Uani C 1.0
C6B 0.1594(2) 0.2478(3) 0.0434(3) 0.049(1) Uani C 1.0
C7B 0.1889(2) 0.3093(3) -0.0445(4) 0.049(1) Uani C 1.0
C8B 0.2362(2) 0.3761(3) 0.0084(4) 0.060(1) Uani C 1.0
C9B 0.2454(2) 0.2818(4) 0.1816(4) 0.077(2) Uani C 1.0
C10B 0.2366(3) 0.0692(3) 0.0002(6) 0.093(2) Uani C 1.0
C11B 0.2681(3) 0.4305(3) -0.0833(5) 0.080(2) Uani C 1.0
O1C 0.0402(2) 0.2606(2) 0.3116(3) 0.0632(9) Uani O 1.0
O2C -0.0526(2) 0.6122(2) 0.3228(3) 0.0636(9) Uani O 1.0
C1C -0.0581(2) 0.3400(3) 0.2431(4) 0.052(1) Uani C 1.0
C2C 0.0145(2) 0.3256(3) 0.2341(4) 0.050(1) Uani C 1.0
C3C 0.0550(2) 0.4089(3) 0.2504(4) 0.055(1) Uani C 1.0
C4C 0.0288(3) 0.4843(3) 0.1770(4) 0.067(1) Uani C 1.0
C5C -0.0454(3) 0.4956(3) 0.1829(4) 0.061(1) Uani C 1.0
C6C -0.0756(2) 0.5274(3) 0.2924(4) 0.053(1) Uani C 1.0
C7C -0.0676(2) 0.4631(3) 0.3905(3) 0.048(1) Uani C 1.0
C8C -0.0855(2) 0.3704(3) 0.3592(4) 0.054(1) Uani C 1.0
C9C -0.0767(2) 0.4081(3) 0.1533(4) 0.067(1) Uani C 1.0
C10C 0.0688(3) 0.5665(3) 0.2026(6) 0.099(2) Uani C 1.0
C11C -0.0734(3) 0.3080(3) 0.4589(5) 0.075(2) Uani C 1.0
C1Px 0.7547(4) 0.2121(6) 0.2364(11) 0.231(4) Uani C 0.5
C2Px 0.7352(5) 0.2871(7) 0.2884(10) 0.231(4) Uani C 0.5
C3Px 0.7335(5) 0.2952(7) 0.4082(11) 0.231(4) Uani C 0.5
C4Px 0.7512(4) 0.2286(7) 0.4793(12) 0.231(4) Uani C 0.5
C5Px 0.7706(5) 0.1536(7) 0.4273(11) 0.231(4) Uani C 0.5
C6Px 0.7724(5) 0.1455(7) 0.3075(11) 0.231(4) Uani C 0.5
C7Px 0.7565(7) 0.2034(10) 0.1081(13) 0.231(4) Uani C 0.5
C8Px 0.7493(7) 0.2373(11) 0.6076(14) 0.231(4) Uani C 0.5
H1O1A 0.5576 -0.1425 0.2841 0.066 Uani H 1.0
H1O2A 0.4427 0.2479 0.3736 0.064 Uani H 1.0
HC1A 0.5428 -0.0311 0.1207 0.055 Uani H 1.0
HC2A 0.6127 -0.0312 0.2710 0.052 Uani H 1.0
H1C3A 0.5942 0.0228 0.4456 0.055 Uani H 1.0
H2C3A 0.5219 0.0415 0.4151 0.055 Uani H 1.0
HC4A 0.6281 0.1330 0.3398 0.055 Uani H 1.0
HC5A 0.5726 0.2174 0.2168 0.052 Uani H 1.0
HC6A 0.4695 0.1982 0.1590 0.052 Uani H 1.0
H1C7A 0.3938 0.1121 0.2322 0.053 Uani H 1.0
H2C7A 0.4404 0.0821 0.3299 0.053 Uani H 1.0
HC8A 0.4480 0.0357 0.1027 0.056 Uani H 1.0
H1C9A 0.5493 0.1156 0.0781 0.068 Uani H 1.0
H2C9A 0.6112 0.0873 0.1458 0.068 Uani H 1.0
H1C10A 0.5951 0.1722 0.5186 0.074 Uani H 1.0
H2C10A 0.5940 0.2513 0.4357 0.074 Uani H 1.0
H3C10A 0.5296 0.2047 0.4665 0.074 Uani H 1.0
H1C11A 0.3745 -0.0435 0.2042 0.081 Uani H 1.0
H2C11A 0.4275 -0.1038 0.1538 0.081 Uani H 1.0
H3C11A 0.4306 -0.0785 0.2817 0.081 Uani H 1.0
H1O1B 0.4124 0.3448 0.0341 0.055 Uani H 1.0
H1O2B 0.1094 0.1854 -0.0781 0.056 Uani H 1.0
HC1B 0.3026 0.3829 0.1392 0.057 Uani H 1.0
HC2B 0.3612 0.2582 0.1266 0.055 Uani H 1.0
H1C3B 0.3509 0.1570 -0.0101 0.057 Uani H 1.0
H2C3B 0.2971 0.2109 -0.0721 0.057 Uani H 1.0
HC4B 0.2850 0.1200 0.1298 0.067 Uani H 1.0
HC5B 0.1900 0.1726 0.1757 0.062 Uani H 1.0
HC6B 0.1327 0.2823 0.0910 0.049 Uani H 1.0
H1C7B 0.1547 0.3401 -0.0821 0.049 Uani H 1.0
H2C7B 0.2117 0.2751 -0.0984 0.049 Uani H 1.0
HC8B 0.2099 0.4157 0.0494 0.060 Uani H 1.0
H1C9B 0.2135 0.3177 0.2160 0.077 Uani H 1.0
H2C9B 0.2742 0.2594 0.2386 0.077 Uani H 1.0
H1C10B 0.2719 0.0362 -0.0286 0.093 Uani H 1.0
H2C10B 0.2113 0.0332 0.0482 0.093 Uani H 1.0
H3C10B 0.2103 0.0898 -0.0614 0.093 Uani H 1.0
H1C11B 0.2356 0.4525 -0.1342 0.080 Uani H 1.0
H2C11B 0.2909 0.4780 -0.0490 0.080 Uani H 1.0
H3C11B 0.2976 0.3951 -0.1241 0.080 Uani H 1.0
H1O1C 0.0466 0.2125 0.2771 0.063 Uani H 1.0
H1O2C -0.0615 0.6404 0.3829 0.064 Uani H 1.0
HC1C -0.0792 0.2867 0.2229 0.052 Uani H 1.0
HC2C 0.0221 0.3050 0.1592 0.050 Uani H 1.0
H1C3C 0.0985 0.3971 0.2298 0.055 Uani H 1.0
H2C3C 0.0540 0.4258 0.3281 0.055 Uani H 1.0
HC4C 0.0376 0.4691 0.1004 0.067 Uani H 1.0
HC5C -0.0578 0.5357 0.1247 0.061 Uani H 1.0
HC6C -0.1210 0.5329 0.2775 0.053 Uani H 1.0
H1C7C -0.0946 0.4816 0.4508 0.048 Uani H 1.0
H2C7C -0.0234 0.4640 0.4156 0.048 Uani H 1.0
HC8C -0.1314 0.3711 0.3483 0.054 Uani H 1.0
H1C9C -0.1227 0.4147 0.1507 0.067 Uani H 1.0
H2C9C -0.0621 0.3892 0.0810 0.067 Uani H 1.0
H1C10C 0.1137 0.5533 0.1969 0.099 Uani H 1.0
H2C10C 0.0574 0.6110 0.1493 0.099 Uani H 1.0
H3C10C 0.0600 0.5863 0.2774 0.099 Uani H 1.0
H1C11C -0.0917 0.3318 0.5258 0.075 Uani H 1.0
H2C11C -0.0930 0.2530 0.4425 0.075 Uani H 1.0
H3C11C -0.0279 0.3003 0.4704 0.075 Uani H 1.0
HC2Px 0.7223 0.3355 0.2426 0.231 Uani H 0.5
HC3Px 0.7195 0.3490 0.4402 0.231 Uani H 0.5
HC5Px 0.7835 0.1052 0.4731 0.231 Uani H 0.5
HC6Px 0.7863 0.0917 0.2755 0.231 Uani H 0.5


# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C2A 1.436(5) 1_555 1_555 no
O2A C6A 1.437(5) 1_555 1_555 no
C1A C2A 1.540(6) 1_555 1_555 no
C1A C8A 1.519(6) 1_555 1_555 no
C1A C9A 1.530(6) 1_555 1_555 no
C2A C3A 1.524(6) 1_555 1_555 no
C3A C4A 1.526(6) 1_555 1_555 no
C4A C5A 1.540(6) 1_555 1_555 no
C4A C10A 1.520(6) 1_555 1_555 no
C5A C6A 1.516(6) 1_555 1_555 no
C5A C9A 1.511(6) 1_555 1_555 no
C6A C7A 1.517(6) 1_555 1_555 no
C7A C8A 1.538(6) 1_555 1_555 no
C8A C11A 1.512(6) 1_555 1_555 no
O1B C2B 1.431(5) 1_555 1_555 no
O2B C6B 1.426(5) 1_555 1_555 no
C1B C2B 1.525(6) 1_555 1_555 no
C1B C8B 1.546(6) 1_555 1_555 no
C1B C9B 1.511(6) 1_555 1_555 no
C2B C3B 1.508(6) 1_555 1_555 no
C3B C4B 1.546(6) 1_555 1_555 no
C4B C5B 1.531(7) 1_555 1_555 no
C4B C10B 1.493(7) 1_555 1_555 no
C5B C6B 1.531(6) 1_555 1_555 no
C5B C9B 1.529(6) 1_555 1_555 no
C6B C7B 1.530(6) 1_555 1_555 no
C7B C8B 1.534(6) 1_555 1_555 no
C8B C11B 1.519(7) 1_555 1_555 no
O1C C2C 1.442(5) 1_555 1_555 no
O2C C6C 1.423(5) 1_555 1_555 no
C1C C2C 1.515(6) 1_555 1_555 no
C1C C8C 1.556(6) 1_555 1_555 no
C1C C9C 1.526(6) 1_555 1_555 no
C2C C3C 1.532(5) 1_555 1_555 no
C3C C4C 1.532(6) 1_555 1_555 no
C4C C5C 1.537(7) 1_555 1_555 no
C4C C10C 1.528(7) 1_555 1_555 no
C5C C6C 1.519(6) 1_555 1_555 no
C5C C9C 1.522(6) 1_555 1_555 no
C6C C7C 1.522(6) 1_555 1_555 no
C7C C8C 1.509(5) 1_555 1_555 no
C8C C11C 1.528(6) 1_555 1_555 no
C1Px C2Px 1.362(6) 1_555 1_555 no
C1Px C6Px 1.362(6) 1_555 1_555 no
C1Px C7Px 1.514(9) 1_555 1_555 no
C2Px C3Px 1.414(10) 1_555 1_555 no
C3Px C4Px 1.362(6) 1_555 1_555 no
C4Px C5Px 1.362(6) 1_555 1_555 no
C4Px C8Px 1.514(9) 1_555 1_555 no
C5Px C6Px 1.414(10) 1_555 1_555 no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2A C1A C8A 119.7(4) 1_555 1_555 1_555 no
C2A C1A C9A 105.5(4) 1_555 1_555 1_555 no
C8A C1A C9A 109.6(4) 1_555 1_555 1_555 no
O1A C2A C1A 114.4(4) 1_555 1_555 1_555 no
O1A C2A C3A 106.0(3) 1_555 1_555 1_555 no
C1A C2A C3A 113.3(3) 1_555 1_555 1_555 no
C2A C3A C4A 112.9(4) 1_555 1_555 1_555 no
C3A C4A C5A 114.3(4) 1_555 1_555 1_555 no
C3A C4A C10A 110.3(4) 1_555 1_555 1_555 no
C5A C4A C10A 115.9(4) 1_555 1_555 1_555 no
C4A C5A C6A 117.7(3) 1_555 1_555 1_555 no
C4A C5A C9A 108.4(4) 1_555 1_555 1_555 no
C6A C5A C9A 106.0(4) 1_555 1_555 1_555 no
O2A C6A C5A 113.8(4) 1_555 1_555 1_555 no
O2A C6A C7A 110.4(3) 1_555 1_555 1_555 no
C5A C6A C7A 115.5(3) 1_555 1_555 1_555 no
C6A C7A C8A 112.5(4) 1_555 1_555 1_555 no
C1A C8A C7A 113.0(4) 1_555 1_555 1_555 no
C1A C8A C11A 117.0(4) 1_555 1_555 1_555 no
C7A C8A C11A 109.1(4) 1_555 1_555 1_555 no
C1A C9A C5A 110.9(3) 1_555 1_555 1_555 no
C2B C1B C8B 119.8(3) 1_555 1_555 1_555 no
C2B C1B C9B 105.4(4) 1_555 1_555 1_555 no
C8B C1B C9B 109.4(4) 1_555 1_555 1_555 no
O1B C2B C1B 114.1(4) 1_555 1_555 1_555 no
O1B C2B C3B 109.1(3) 1_555 1_555 1_555 no
C1B C2B C3B 113.0(3) 1_555 1_555 1_555 no
C2B C3B C4B 113.3(4) 1_555 1_555 1_555 no
C3B C4B C5B 113.2(4) 1_555 1_555 1_555 no
C3B C4B C10B 111.2(4) 1_555 1_555 1_555 no
C5B C4B C10B 116.5(4) 1_555 1_555 1_555 no
C4B C5B C6B 119.5(4) 1_555 1_555 1_555 no
C4B C5B C9B 110.4(4) 1_555 1_555 1_555 no
C6B C5B C9B 105.5(4) 1_555 1_555 1_555 no
O2B C6B C5B 110.5(3) 1_555 1_555 1_555 no
O2B C6B C7B 112.5(3) 1_555 1_555 1_555 no
C5B C6B C7B 111.6(3) 1_555 1_555 1_555 no
C6B C7B C8B 113.0(4) 1_555 1_555 1_555 no
C1B C8B C7B 113.4(4) 1_555 1_555 1_555 no
C1B C8B C11B 115.3(4) 1_555 1_555 1_555 no
C7B C8B C11B 110.8(4) 1_555 1_555 1_555 no
C1B C9B C5B 109.8(3) 1_555 1_555 1_555 no
C2C C1C C8C 118.5(3) 1_555 1_555 1_555 no
C2C C1C C9C 106.7(4) 1_555 1_555 1_555 no
C8C C1C C9C 108.2(3) 1_555 1_555 1_555 no
O1C C2C C1C 114.1(4) 1_555 1_555 1_555 no
O1C C2C C3C 107.5(3) 1_555 1_555 1_555 no
C1C C2C C3C 113.9(3) 1_555 1_555 1_555 no
C2C C3C C4C 111.7(4) 1_555 1_555 1_555 no
C3C C4C C5C 113.5(4) 1_555 1_555 1_555 no
C3C C4C C10C 108.9(4) 1_555 1_555 1_555 no
C5C C4C C10C 115.5(4) 1_555 1_555 1_555 no
C4C C5C C6C 119.8(4) 1_555 1_555 1_555 no
C4C C5C C9C 107.9(4) 1_555 1_555 1_555 no
C6C C5C C9C 107.3(4) 1_555 1_555 1_555 no
O2C C6C C5C 111.4(4) 1_555 1_555 1_555 no
O2C C6C C7C 111.5(3) 1_555 1_555 1_555 no
C5C C6C C7C 113.2(3) 1_555 1_555 1_555 no
C6C C7C C8C 113.5(4) 1_555 1_555 1_555 no
C1C C8C C7C 113.8(4) 1_555 1_555 1_555 no
C1C C8C C11C 115.4(4) 1_555 1_555 1_555 no
C7C C8C C11C 111.3(4) 1_555 1_555 1_555 no
C1C C9C C5C 109.9(3) 1_555 1_555 1_555 no
C2Px C1Px C6Px 115.6(7) 1_555 1_555 1_555 no
C2Px C1Px C7Px 122.2(3) 1_555 1_555 1_555 no
C6Px C1Px C7Px 122.2(3) 1_555 1_555 1_555 no
C1Px C2Px C3Px 122.2(3) 1_555 1_555 1_555 no
C2Px C3Px C4Px 122.2(3) 1_555 1_555 1_555 no
C3Px C4Px C5Px 115.6(7) 1_555 1_555 1_555 no
C3Px C4Px C8Px 122.2(3) 1_555 1_555 1_555 no
C5Px C4Px C8Px 122.2(3) 1_555 1_555 1_555 no
C4Px C5Px C6Px 122.2(3) 1_555 1_555 1_555 no
C1Px C6Px C5Px 122.2(3) 1_555 1_555 1_555 no


