# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_DUT-6_boron

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        DUT-6
_chemical_name_common            DUT-6-boron
_chemical_melting_point          ?
_chemical_formula_moiety         Zn4O(C27H24BO6)4/3(C8H4O4)
_chemical_formula_sum            'C121.50 H206.50 B1.33 N15.50 O28.50 Zn4'
_chemical_formula_weight         2616.40

# start Validation Reply Form
_vrf_CHEMW03_DUT-6_boron         
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: The difference in molecular weight causes by including of
15.5 molecules of disordered DEF that could not be localized into
the formula unit. 
;
_vrf_THETM01_DUT-6_boron         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Because of weakly scattered single crystal, the dataset was
integrated to sine(theta_max)/wavelength = 0.4842.
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT234_DUT-6_boron         
;
PROBLEM: Large Hirshfeld Difference C2     --  C3      ..       0.32 Ang.  
RESPONSE: Unresolved disorder of C2 obviously leads to the large Hirshfeld
difference. The poor data/parameter ratio as well as poorly scattered
single crystal make impossible the treatment of the disorder.
;
_vrf_PLAT019_DUT-6_boron         
;
PROBLEM: _diffrn_measured_fraction_theta_full/_max < 1.0      0.537 Why ? 
RESPONSE: Weakly scattered crystal makes the integration of high
order reflections destructive for the refinement.
;
_vrf_PLAT084_DUT-6_boron         
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.39 Why ? 
RESPONSE: Weakly scattered single crystal.
;
_vrf_PLAT230_DUT-6_boron         
;
PROBLEM: Hirshfeld Test Diff for    C1     --  C2      ..       10.3 su    
RESPONSE: Unresolved disorder because of low data / parameter ratio and
mean Intensity of the dataset.
;
_vrf_PLAT232_DUT-6_boron         
;
PROBLEM: Hirshfeld Test Diff (M-X)  Zn1    --  O2      ..       19.5 su    
RESPONSE: Unresolved disorder because of low data / parameter ratio and
mean Intensity of the dataset.
;
_vrf_PLAT241_DUT-6_boron         
;
PROBLEM: High      Ueq as Compared to Neighbors for .....         C1 Check 
RESPONSE: Unresolved disorder because of low data / parameter ratio and
mean Intensity of the dataset.
;
_vrf_PLAT242_DUT-6_boron         
;
PROBLEM: Low       Ueq as Compared to Neighbors for .....         C2 Check 
RESPONSE: Unresolved disorder because of low data / parameter ratio and
mean Intensity of the dataset.
;
_vrf_PLAT334_DUT-6_boron         
;
PROBLEM: Small Average Benzene  C-C Dist. C8     -C9_f          1.32 Ang.  
RESPONSE: Low dataset resolution (1.03 A) does not allow to refine the
light atoms precisely
;
_vrf_PLAT341_DUT-6_boron         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0172 Ang.  
RESPONSE: Large thermal parameters that caused by the dataset, collected
to 1.03 A resolution.
;
# end Validation Reply Form

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0060 0.0030 '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 0.0030 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0180 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.0350 2.0980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           223
_space_group_name_H-M_alt        'P m -3 n'
_space_group_name_Hall           '-P 4n 2 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   26.510(3)
_cell_length_b                   26.510(3)
_cell_length_c                   26.510(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18631(6)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    268
_cell_measurement_theta_min      3.85
_cell_measurement_theta_max      22.14

_exptl_crystal_description       cuboctahedra
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_F_000             8392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.513
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.88561
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.2'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       'Δφ scans'
_diffrn_reflns_number            11962
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_av_R_equivalents  0.1156
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.354
_diffrn_reflns_theta_max         25.391
_diffrn_reflns_theta_full        32.098
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measured_fraction_theta_full 0.499
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_Laue_measured_fraction_full 0.499
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_point_group_measured_fraction_full 0.499
_reflns_number_total             1506
_reflns_number_gt                850
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'marCCD 1994-2002'
_computing_cell_refinement       'Mosflm 1.0.5'
_computing_data_reduction        Scala
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond 3.1'
_computing_publication_material  enCIFer


_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2700P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1506
_refine_ls_number_parameters     82
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.1383
_refine_ls_R_factor_gt           0.1167
_refine_ls_wR_factor_ref         0.3864
_refine_ls_wR_factor_gt          0.3529
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.109
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 0.20408(12) 0.44130(6) 0.306(2) Uani 1 2 d S T P . .
O1 O 0.0621(4) 0.2148(5) 0.4023(4) 0.331(5) Uani 1 1 d D . . . .
O2 O 0.0000 0.1279(6) 0.4616(4) 0.319(6) Uani 1 2 d DS T P . .
O3 O 0.0000 0.2500 0.5000 0.300(10) Uani 1 8 d S T P . .
B1 B 0.2500 0.2500 0.2500 0.222(9) Uani 1 6 d S T P . .
C1 C 0.0942(7) 0.2500 0.4058(7) 0.363(19) Uani 1 2 d DS T P . .
C2 C 0.1347(4) 0.2500 0.3653(4) 0.281(10) Uani 1 2 d DS T P . .
C3 C 0.1634(6) 0.2930(4) 0.3579(6) 0.302(6) Uani 1 1 d D . . . .
H3 H 0.1586 0.3212 0.3782 0.363 Uiso 1 1 calc R U . . .
C4 C 0.1994(5) 0.2936(5) 0.3199(5) 0.265(5) Uani 1 1 d D . . . .
C5 C 0.2087(4) 0.2500 0.2913(4) 0.239(6) Uani 1 2 d DS T P . .
C6 C 0.2263(6) 0.3441(6) 0.3114(7) 0.368(9) Uani 1 1 d D . . . .
H6A H 0.2510 0.3404 0.2853 0.552 Uiso 1 1 calc R U . . .
H6B H 0.2426 0.3544 0.3421 0.552 Uiso 1 1 calc R U . . .
H6C H 0.2020 0.3692 0.3016 0.552 Uiso 1 1 calc R U . . .
C7 C 0.0000 0.1042(8) 0.5000 0.256(10) Uani 1 4 d DS T P . .
C8 C 0.0000 0.0500(5) 0.5000 0.288(12) Uani 1 4 d DS T P . .
C9 C 0.0000 0.0257(4) 0.4570(4) 0.340(18) Uani 1 2 d DS T P . .
H9 H 0.0000 0.0434 0.4267 0.408 Uiso 1 2 calc R U 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
Zn1 0.1816(19) 0.559(5) 0.1761(19) -0.0171(16) 0.000 0.000
O1 0.279(9) 0.442(16) 0.274(9) 0.051(9) 0.071(6) 0.028(8)
O2 0.347(13) 0.348(13) 0.261(11) 0.110(10) 0.000 0.000
O3 0.175(7) 0.55(3) 0.175(7) 0.000 0.000 0.000
B1 0.222(9) 0.222(9) 0.222(9) 0.042(12) 0.042(12) 0.042(12)
C1 0.42(3) 0.25(2) 0.42(3) -0.002(14) 0.01(4) -0.002(14)
C2 0.212(8) 0.42(3) 0.212(8) 0.040(12) 0.113(10) 0.040(12)
C3 0.304(14) 0.234(11) 0.369(15) 0.040(9) 0.162(13) 0.044(8)
C4 0.269(11) 0.264(14) 0.262(10) 0.046(9) 0.107(9) 0.063(10)
C5 0.252(8) 0.213(11) 0.252(8) 0.087(8) 0.117(10) 0.087(8)
C6 0.45(2) 0.273(13) 0.387(18) 0.024(12) 0.196(17) 0.015(13)
C7 0.167(13) 0.37(4) 0.23(3) 0.000 0.000 0.000
C8 0.250(19) 0.45(3) 0.168(17) 0.000 0.000 0.000
C9 0.326(16) 0.52(6) 0.175(10) 0.032(14) 0.000 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
Zn1 O1 1.963(10) 28 ?
Zn1 O1 1.963(10) . ?
Zn1 O3 1.976(2) . ?
Zn1 O2 2.090(15) . ?
Zn1 Zn1 3.112(3) 26_556 ?
O1 C1 1.266(11) . ?
O2 C7 1.196(11) . ?
O3 Zn1 1.976(2) 45_666 ?
O3 Zn1 1.976(2) 22_455 ?
O3 Zn1 1.976(2) 26_556 ?
B1 C5 1.547(13) 9 ?
B1 C5 1.547(13) 5 ?
B1 C5 1.547(13) . ?
C1 O1 1.266(11) 24 ?
C1 C2 1.520(19) . ?
C2 C3 1.384(10) . ?
C2 C3 1.384(10) 24 ?
C3 C4 1.387(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.406(11) . ?
C4 C6 1.533(13) . ?
C5 C4 1.406(11) 24 ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 O2 1.196(11) 26_556 ?
C7 C8 1.437(17) . ?
C8 C9 1.310(15) 26_556 ?
C8 C9 1.310(15) . ?
C9 C9 1.36(2) 2 ?
C9 H9 0.9300 . ?

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
O1 Zn1 O1 113.9(6) 28 . ?
O1 Zn1 O3 109.0(3) 28 . ?
O1 Zn1 O3 109.0(3) . . ?
O1 Zn1 O2 106.0(4) 28 . ?
O1 Zn1 O2 106.0(4) . . ?
O3 Zn1 O2 113.1(4) . . ?
O1 Zn1 Zn1 121.7(3) 28 26_556 ?
O1 Zn1 Zn1 121.7(3) . 26_556 ?
O3 Zn1 Zn1 38.03(8) . 26_556 ?
O2 Zn1 Zn1 75.1(4) . 26_556 ?
C1 O1 Zn1 129.1(14) . . ?
C7 O2 Zn1 136.5(15) . . ?
Zn1 O3 Zn1 103.93(16) 45_666 22_455 ?
Zn1 O3 Zn1 112.31(9) 45_666 26_556 ?
Zn1 O3 Zn1 112.31(9) 22_455 26_556 ?
Zn1 O3 Zn1 112.31(9) 45_666 . ?
Zn1 O3 Zn1 112.31(9) 22_455 . ?
Zn1 O3 Zn1 103.93(16) 26_556 . ?
C5 B1 C5 120.000(2) 9 5 ?
C5 B1 C5 120.000(1) 9 . ?
C5 B1 C5 120.000(1) 5 . ?
O1 C1 O1 130(2) 24 . ?
O1 C1 C2 115.0(11) 24 . ?
O1 C1 C2 115.0(11) . . ?
C3 C2 C3 121.5(13) . 24 ?
C3 C2 C1 119.3(6) . . ?
C3 C2 C1 119.3(6) 24 . ?
C2 C3 C4 119.4(12) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 120.2(12) . . ?
C3 C4 C6 115.9(11) . . ?
C5 C4 C6 123.9(9) . . ?
C4 C5 C4 119.1(13) . 24 ?
C4 C5 B1 120.4(7) . . ?
C4 C5 B1 120.4(7) 24 . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O2 C7 O2 117(2) 26_556 . ?
O2 C7 C8 121.6(12) 26_556 . ?
O2 C7 C8 121.6(12) . . ?
C9 C8 C9 121.1(9) 26_556 . ?
C9 C8 C7 119.5(4) 26_556 . ?
C9 C8 C7 119.5(4) . . ?
C8 C9 C9 119.5(4) . 2 ?
C8 C9 H9 120.3 . . ?
C9 C9 H9 120.3 2 . ?

_refine_diff_density_max         0.183
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.063

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.006 -0.016 -0.008 13642 5202 ' '
_platon_squeeze_details          
;
The number of SQUEEZEd electrons (867 per formula unit) corresponds to 
15.5 DEF molecules per formula unit.
;

_shelxl_version_number           2013-4

_shelx_res_file                  
;
TITL pm3n in Pm-3n
CELL 0.88561  26.51000  26.51000  26.51000  90.0000  90.0000  90.0000
ZERR   6.00   0.00306   0.00306   0.00306   0.0000   0.0000   0.0000
SYMM -X, -Y, Z
SYMM -X, Y, -Z
SYMM X, -Y, -Z
SYMM Z, X, Y
SYMM Z, -X, -Y
SYMM -Z, -X, Y
SYMM -Z, X, -Y
SYMM Y, Z, X
SYMM -Y, Z, -X
SYMM Y, -Z, -X
SYMM -Y, -Z, X
SYMM 0.5+Y, 0.5+X, 0.5-Z
SYMM 0.5-Y, 0.5-X, 0.5-Z
SYMM 0.5+Y, 0.5-X, 0.5+Z
SYMM 0.5-Y, 0.5+X, 0.5+Z
SYMM 0.5+X, 0.5+Z, 0.5-Y
SYMM 0.5-X, 0.5+Z, 0.5+Y
SYMM 0.5-X, 0.5-Z, 0.5-Y
SYMM 0.5+X, 0.5-Z, 0.5+Y
SYMM 0.5+Z, 0.5+Y, 0.5-X
SYMM 0.5+Z, 0.5-Y, 0.5+X
SYMM 0.5-Z, 0.5+Y, 0.5+X
SYMM 0.5-Z, 0.5-Y, 0.5-X
SFAC C  H  B  N   O  Zn
DISP  C     0.006     0.003      18.6
DISP  H     0.000     0.000       0.7
DISP  B     0.003     0.001       9.7
DISP  N     0.010     0.005      33.8
DISP  O     0.018     0.010      57.9
DISP Zn     0.035     2.098   10597.8
UNIT   729  1239   8  93  171  24
acta
L.S. 15 0  122
BOND $H
FMAP 2
PLAN 50
DFIX 1.25 0.02 C1 O1  C7 O2
DFIX 1.52 0.02 C1 C2  C7 C8
DFIX 1.39 0.02 C8 C9  C2 C3  C3 C4  C4 C5 c9 c9_$1
eqiv $1 -x, -y, z
DFIX 1.52 0.02 C4 C6
sadi c8 c8_$1 c9 c9_$2
eqiv $2 -x, -y, 1-z
WGHT    0.270000
FVAR       1.01676
ZN1   6    0.000000    0.204078    0.441296    10.50000    0.18156    0.55924 =
         0.17610   -0.01705    0.00000    0.00000
O1    5    0.062072    0.214782    0.402348    11.00000    0.27853    0.44215 =
         0.27364    0.05103    0.07099    0.02830
O2    5    0.000000    0.127881    0.461599    10.50000    0.34747    0.34796 =
         0.26070    0.10969    0.00000    0.00000
O3    5    0.000000    0.250000    0.500000    10.12500    0.17465    0.55005 =
         0.17465    0.00000    0.00000    0.00000
B1    3    0.250000    0.250000    0.250000    10.16667    0.22224    0.22224 =
         0.22224    0.04175    0.04175    0.04175
C1    1    0.094163    0.250000    0.405837    10.50000    0.41893    0.25255 =
         0.41893   -0.00160    0.00761   -0.00160
C2    1    0.134720    0.250000    0.365281    10.50000    0.21187    0.41898 =
         0.21187    0.04042    0.11256    0.04042
C3    1    0.163391    0.292982    0.357873    11.00000    0.30380    0.23419 =
         0.36934    0.03988    0.16240    0.04407
AFIX  43
H3    2    0.158556    0.321189    0.378163    11.00000   -1.20000
AFIX   0
C4    1    0.199405    0.293634    0.319922    11.00000    0.26933    0.26403 =
         0.26226    0.04617    0.10665    0.06279
C5    1    0.208730    0.250000    0.291270    10.50000    0.25210    0.21325 =
         0.25210    0.08676    0.11739    0.08676
C6    1    0.226253    0.344146    0.311437    11.00000    0.44512    0.27251 =
         0.38657    0.02400    0.19625    0.01477
AFIX  33
H6A   2    0.250998    0.340416    0.285262    11.00000   -1.50000
H6B   2    0.242560    0.354446    0.342086    11.00000   -1.50000
H6C   2    0.202013    0.369205    0.301650    11.00000   -1.50000
AFIX   0
C7    1    0.000000    0.104234    0.500000    10.25000    0.16720    0.37028 =
         0.23116    0.00000    0.00000    0.00000
C8    1    0.000000    0.050045    0.500000    10.25000    0.24993    0.44736 =
         0.16785    0.00000    0.00000    0.00000
C9    1    0.000000    0.025733    0.456970    10.50000    0.32616    0.51862 =
         0.17450    0.03202    0.00000    0.00000
AFIX  43
H9    2    0.000000    0.043415    0.426671    10.50000   -1.20000
AFIX   0
HKLF 4

REM  pm3n in Pm-3n
REM R1 =  0.1167 for     850 Fo > 4sig(Fo)  and  0.1383 for all    1506 data
REM     82 parameters refined using     11 restraints

END

WGHT      0.2000      0.0000

REM Highest difference peak  0.183,  deepest hole -0.774,  1-sigma level  0.063
Q1    1   0.0000  0.1787  0.4337  10.50000  0.05    0.12
Q2    1   0.0000  0.0000  0.4425  10.25000  0.05    0.12
Q3    1   0.2168  0.3753  0.3424  11.00000  0.05    0.12
Q4    1   0.2021  0.3660  0.3425  11.00000  0.05    0.11
Q5    1   0.2226  0.3538  0.3321  11.00000  0.05    0.11
Q6    1   0.1830  0.3898  0.2996  11.00000  0.05    0.11
Q7    1   0.1931  0.3771  0.3354  11.00000  0.05    0.11
Q8    1   0.2522  0.3666  0.3574  11.00000  0.05    0.11
Q9    1   0.2126  0.3222  0.3555  11.00000  0.05    0.10
Q10   1   0.1671  0.3395  0.3896  11.00000  0.05    0.10
Q11   1   0.0000  0.0398  0.4673  10.50000  0.05    0.09
Q12   1   0.0000  0.0508  0.5170  10.50000  0.05    0.09
Q13   1   0.1965  0.3726  0.2622  11.00000  0.05    0.08
Q14   1   0.0477  0.0000  0.5000  10.25000  0.05    0.08
Q15   1   0.0000  0.1835  0.3586  10.50000  0.05    0.07
Q16   1   0.2306  0.3295  0.5000  10.50000  0.05    0.07
Q17   1   0.0000  0.0693  0.5000  10.25000  0.05    0.06
Q18   1   0.1040  0.2500  0.3960  10.50000  0.05    0.06
Q19   1   0.0000  0.1368  0.4025  10.50000  0.05    0.06
Q20   1   0.1077  0.4075  0.3328  11.00000  0.05    0.06
Q21   1   0.0264  0.0530  0.4321  11.00000  0.05    0.06
Q22   1   0.0885  0.1652  0.5000  10.50000  0.05    0.06
Q23   1   0.1112  0.0550  0.3762  11.00000  0.05    0.06
Q24   1   0.1193  0.4086  0.3291  11.00000  0.05    0.06
Q25   1   0.0000  0.1969  0.3471  10.50000  0.05    0.06
Q26   1   0.0000  0.2948  0.3898  10.50000  0.05    0.06
Q27   1   0.0000  0.2517  0.2863  10.50000  0.05    0.06
Q28   1   0.2346  0.3539  0.4487  11.00000  0.05    0.06
Q29   1   0.1104  0.4299  0.3716  11.00000  0.05    0.06
Q30   1   0.1203  0.4372  0.3768  11.00000  0.05    0.06
Q31   1   0.3421  0.3737  0.3942  11.00000  0.05    0.05
Q32   1   0.3475  0.3813  0.5000  10.50000  0.05    0.05
Q33   1   0.2604  0.3692  0.5000  10.50000  0.05    0.05
Q34   1   0.0904  0.3843  0.3467  11.00000  0.05    0.05
Q35   1   0.2652  0.3596  0.2989  11.00000  0.05    0.05
Q36   1   0.0000  0.0000  0.2765  10.25000  0.05    0.05
Q37   1   0.1350  0.0000  0.4660  10.50000  0.05    0.05
Q38   1   0.0000  0.0000  0.3287  10.25000  0.05    0.05
Q39   1  -0.0584  0.0000  0.3092  10.50000  0.05    0.05
Q40   1   0.0000  0.0000  0.2965  10.25000  0.05    0.05
Q41   1   0.3536  0.3796  0.4102  11.00000  0.05    0.05
Q42   1   0.3482  0.3800  0.4284  11.00000  0.05    0.05
Q43   1   0.1204  0.3798  0.4083  11.00000  0.05    0.05
Q44   1   0.0000  0.1196  0.3998  10.50000  0.05    0.05
Q45   1   0.2969  0.3338  0.5000  10.50000  0.05    0.05
Q46   1   0.3295  0.3752  0.3830  11.00000  0.05    0.05
Q47   1   0.0622  0.0819  0.3595  11.00000  0.05    0.05
Q48   1   0.0866  0.0000  0.4221  10.50000  0.05    0.05
Q49   1   0.0000  0.0961  0.3219  10.50000  0.05    0.05
Q50   1   0.1888  0.3697  0.4661  11.00000  0.05    0.05
;
_shelx_res_checksum              25977

_exptl_crystal_recrystallization_method 'solvothermal synthesis'
_chemical_properties_physical    Moisture-sensitive
_database_code_depnum_ccdc_archive 'CCDC 1009603'
