# 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
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
M.Schroder
'Yan Yong'
'Sihai Yang'
'Alexander Blake'
'William Lewis'
'Eric Poirier'
'Sarah Barnett'
'Neil Champness'
_publ_contact_author_email       m.schroder@nottingham.ac.uk
_publ_contact_author_name        M.Schroder

data_cuyylf
_database_code_depnum_ccdc_archive 'CCDC 828163'
#TrackingRef '- CUYYLF.CIF'

# SQUEEZE RESULTS (APPEND TO CIF)
# 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 -0.004 -0.003 -0.007 145460 35541 ' '

_platon_squeeze_details          
;
Approximately 80% of the unit cell volume comprises a large region of
disordered solvent which could not be modelled as discrete atomic sites.
We employed PLATON SQUEEZE to calculate the contribution to the diffraction
from the solvent region. SQUEEZE estimated a total count of 35541 electrons
per unit cell, and thereby produced a set of solvent-free diffraction
intensities. The final formula was calculated from the TGA combined with
elemental analysis data.
;

_refine_special_details          
;
Due to the small size of the available crystals (ca. 0.000125 mm^3^) and the
large fractional pore volume (ca. 80%), and despite our use of a dedicated
beamline for chemical crystallography on a third-generation synchrotron
radiation source, the intensity, quality and extent of the diffraction data
available were all very poor. This is reflected in low resolution, high
discrepancy indices and limited precision. We believe that there is inherent
diffraction limit beyond which no diffraction is recorded, so we excluded
data above this limit. Nevertheless, the principal structural features of
NOTT-119 are unambiguous.
;

_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_iupac          '(Cu3 C66 H42 O15) (C3 H7 N O)35 (H2 O)35'
_chemical_formula_moiety         'Cu3 C66 H42 O15, 35(C3 H7 N O), 35(H2 O)'
_chemical_formula_sum            'C171 H357 Cu3 N35 O85'
_chemical_formula_weight         4454.54

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'
Cu Cu 0.3201 1.2651 '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'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F m -3 m'

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

_cell_length_a                   56.296(7)
_cell_length_b                   56.296(7)
_cell_length_c                   56.296(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     178416(36)
_cell_formula_units_Z            32
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2623
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      23.02

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             76640
_exptl_absorpt_coefficient_mu    0.380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.6889
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Diamond beamline I19'
_diffrn_radiation_monochromator  'silicon double crystal'
_diffrn_measurement_device_type  
'Rigaku Saturn 724+ detector on Crystal Logic diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            45135
_diffrn_reflns_av_R_equivalents  0.141
_diffrn_reflns_av_sigmaI/netI    0.031
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         15.99
_reflns_number_total             2377
_reflns_number_gt                2010
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Rigaku CrystalClear'
_computing_cell_refinement       'Rigaku CrystalClear'
_computing_data_reduction        'Rigaku CrystalClear'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  
'enCIFer (Allen et al., 2004; PLATON (Spek, 2009)'

_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^)+(0.200P)^2^] 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         2377
_refine_ls_number_parameters     146
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.150
_refine_ls_R_factor_gt           0.131
_refine_ls_wR_factor_ref         0.391
_refine_ls_wR_factor_gt          0.371
_refine_ls_goodness_of_fit_ref   1.53
_refine_ls_restrained_S_all      1.55
_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
Cu1 Cu 0.09956(3) 0.0000 0.40044(3) 0.1608(17) Uani 1 4 d SU . .
Cu2 Cu 0.13264(3) 0.0000 0.36736(3) 0.1700(18) Uani 1 4 d SU . .
O1 O 0.11886(16) -0.02358(15) 0.41446(15) 0.183(3) Uani 1 1 d U . .
O2 O 0.14681(14) -0.02451(14) 0.38735(17) 0.182(3) Uani 1 1 d U . .
O3 O 0.07217(17) 0.0000 0.42783(17) 0.224(7) Uani 1 4 d SU . .
O4 O 0.15937(18) 0.0000 0.34063(18) 0.225(6) Uani 1 4 d SU . .
C1 C 0.1375(3) -0.0317(2) 0.4069(3) 0.158(4) Uani 1 1 d U . .
C2 C 0.15111(19) -0.0508(2) 0.42004(18) 0.167(4) Uani 1 1 d DU . .
C3 C 0.1394(3) -0.06196(18) 0.43804(18) 0.153(5) Uani 1 2 d SDU . .
H3A H 0.1242 -0.0575 0.4425 0.184 Uiso 1 2 calc SR . .
C4 C 0.1745(2) -0.0555(2) 0.4142(2) 0.211(6) Uani 1 1 d DU . .
H4A H 0.1818 -0.0473 0.4019 0.254 Uiso 1 1 calc R . .
C5 C 0.1874(3) -0.0729(3) 0.4271(3) 0.214(8) Uani 1 2 d SDU . .
C6 C 0.2131(2) -0.0772(3) 0.4228(3) 0.234(9) Uani 1 2 d SDU . .
C11 C 0.2615(2) -0.0835(3) 0.4165(3) 0.40(2) Uani 1 2 d SDU . .
C12 C 0.2848(2) -0.09171(19) 0.40829(19) 0.289(13) Uani 1 2 d SDU . .
C13 C 0.29607(19) -0.08067(17) 0.38932(17) 0.318(11) Uani 1 1 d DU . .
H13A H 0.2887 -0.0680 0.3817 0.382 Uiso 1 1 calc R A .
C14 C 0.31801(19) -0.08836(15) 0.38162(16) 0.429(19) Uani 1 1 d DU A .
H14A H 0.3254 -0.0808 0.3689 0.514 Uiso 1 1 calc R . .
C15 C 0.3292(2) -0.10733(16) 0.39267(16) 0.37(2) Uani 1 2 d SDU . .
C16 C 0.3528(3) -0.1158(2) 0.3842(2) 0.287(13) Uani 1 2 d SDU A .
C17 C 0.3635(2) -0.1058(3) 0.3635(2) 0.254(11) Uani 1 2 d SDU . .
H17A H 0.3568 -0.0923 0.3568 0.305 Uiso 1 2 calc SR A .
C10 C 0.2489(2) -0.0690(3) 0.4008(3) 0.375(15) Uani 1 1 d DU A -1
H10A H 0.2568 -0.0611 0.3887 0.451 Uiso 1 1 calc R A -1
C8 C 0.2244(2) -0.0665(4) 0.4034(3) 0.428(18) Uani 1 1 d DU A -1
H8A H 0.2157 -0.0578 0.3924 0.513 Uiso 1 1 calc R A -1

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
Cu1 0.157(2) 0.169(3) 0.157(2) 0.000 0.0263(17) 0.000
Cu2 0.165(2) 0.179(3) 0.165(2) 0.000 0.0316(18) 0.000
O1 0.171(7) 0.185(7) 0.192(7) 0.021(5) 0.031(6) 0.011(5)
O2 0.176(7) 0.178(7) 0.194(8) 0.000(5) 0.016(6) 0.011(5)
O3 0.170(7) 0.33(2) 0.170(7) 0.000 0.035(8) 0.000
O4 0.202(9) 0.270(18) 0.202(9) 0.000 0.064(10) 0.000
C1 0.156(11) 0.164(11) 0.153(10) -0.004(7) 0.001(8) 0.013(8)
C2 0.160(9) 0.185(11) 0.157(10) -0.001(7) 0.006(7) 0.016(7)
C3 0.141(12) 0.159(7) 0.159(7) -0.018(8) 0.018(7) 0.018(7)
C4 0.182(10) 0.220(14) 0.232(14) 0.043(11) 0.063(10) 0.049(9)
C5 0.193(14) 0.225(11) 0.225(11) 0.019(13) 0.056(11) 0.056(11)
C6 0.193(14) 0.254(13) 0.254(13) 0.061(15) 0.061(13) 0.061(13)
C11 0.32(3) 0.44(3) 0.44(3) 0.25(3) 0.17(2) 0.17(2)
C12 0.25(2) 0.307(18) 0.307(18) 0.038(19) 0.063(16) 0.063(16)
C13 0.234(15) 0.31(2) 0.41(3) 0.059(18) 0.123(15) 0.060(14)
C14 0.35(3) 0.41(3) 0.53(4) 0.16(2) 0.21(3) 0.20(2)
C15 0.20(2) 0.45(3) 0.45(3) 0.17(3) 0.098(17) 0.098(17)
C16 0.25(2) 0.304(18) 0.304(18) 0.10(2) 0.089(18) 0.089(18)
C17 0.263(15) 0.24(2) 0.263(15) 0.049(14) 0.065(16) 0.049(14)
C10 0.243(15) 0.52(3) 0.36(2) 0.20(2) 0.123(17) 0.130(19)
C8 0.256(15) 0.55(4) 0.48(3) 0.31(3) 0.16(2) 0.11(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
Cu1 O1 1.888(9) . ?
Cu1 O3 2.180(14) . ?
Cu1 Cu2 2.633(4) . ?
Cu2 O2 1.951(9) . ?
Cu2 O4 2.129(15) . ?
O1 C1 1.222(12) . ?
O2 C1 1.283(13) . ?
C1 C2 1.513(16) . ?
C2 C3 1.362(8) . ?
C2 C4 1.386(8) . ?
C4 C5 1.418(8) . ?
C5 C6 1.487(10) . ?
C6 C8 1.402(6) . ?
C8 C10 1.391(7) . ?
C11 C10 1.395(6) . ?
C11 C12 1.467(8) . ?
C12 C13 1.389(6) . ?
C13 C14 1.379(7) . ?
C14 C15 1.387(6) . ?
C15 C16 1.489(11) . ?
C16 C17 1.428(11) . ?

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 Cu1 O1 89.2(5) 166 . ?
O1 Cu1 O1 167.2(5) . 72 ?
O1 Cu1 O1 89.3(5) . 99 ?
O1 Cu1 O3 96.4(3) . . ?
O1 Cu1 Cu2 83.6(3) . . ?
O2 Cu2 O2 88.4(5) 166 . ?
O2 Cu2 O2 166.4(5) . 72 ?
O2 Cu2 O2 90.0(5) . 99 ?
O2 Cu2 O4 96.8(3) . . ?
O2 Cu2 Cu1 83.2(3) . . ?
C1 O1 Cu1 127.7(10) . . ?
C1 O2 Cu2 123.4(9) . . ?
O1 C1 O2 122.1(14) . . ?
O1 C1 C2 121.9(14) . . ?
O2 C1 C2 115.9(13) . . ?
C3 C2 C4 123.2(10) . . ?
C3 C2 C1 116.6(10) . . ?
C4 C2 C1 120.1(10) . . ?
C2 C3 C2 117.0(13) 139_545 . ?
C2 C4 C5 119.8(9) . . ?
C4 C5 C4 116.6(12) 139_545 . ?
C4 C5 C6 121.7(6) 139_545 . ?
C4 C5 C6 121.7(6) . . ?
C8 C6 C8 117.6(8) 139_545 . ?
C8 C6 C5 119.9(4) 139_545 . ?
C8 C6 C5 119.9(4) . . ?
C10 C11 C10 118.6(7) 139_545 . ?
C10 C11 C12 116.1(7) 139_545 . ?
C10 C11 C12 116.1(7) . . ?
C13 C12 C13 118.7(6) 139_545 . ?
C13 C12 C11 120.7(3) 139_545 . ?
C13 C12 C11 120.7(3) . . ?
C14 C13 C12 120.7(4) . . ?
C13 C14 C15 120.5(4) . . ?
C14 C15 C14 118.9(6) 139_545 . ?
C14 C15 C16 120.5(3) 139_545 . ?
C14 C15 C16 120.5(3) . . ?
C17 C16 C17 118(2) 29_545 . ?
C17 C16 C15 120.8(11) 29_545 . ?
C17 C16 C15 120.8(11) . . ?
C16 C17 C16 122(2) 81_545 . ?
C8 C10 C11 119.9(4) . . ?
C10 C8 C6 119.1(5) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        15.99
_diffrn_measured_fraction_theta_full 0.991

_refine_diff_density_max         0.42
_refine_diff_density_min         -0.42
_refine_diff_density_rms         0.04

#=== END of CIF