# Electronic Supplementary Material (ESI) for RSC Advances
# This journal is © The Royal Society of Chemistry 2012


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#                                CCDC 
# 
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# 
#  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. 
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data_zna1bpy
_database_code_depnum_ccdc_archive 'CCDC 896820'
#TrackingRef 'zna1bpy.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H44 N4 O12 Zn2'
_chemical_formula_weight         1191.77

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'
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'
Zn Zn 0.2839 1.4301 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   30.293(4)
_cell_length_b                   9.2860(9)
_cell_length_c                   23.902(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 126.001(12)
_cell_angle_gamma                90.00
_cell_volume                     5439.5(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9903
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      24.81

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2448
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_T_min  0.62010
_exptl_absorpt_correction_T_max  1.20500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   psi-scan

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25866
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         25.25
_reflns_number_total             4834
_reflns_number_gt                3685
_reflns_threshold_expression     >2sigma(I)

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

_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^)+(0.0300P)^2^+120.0997P] 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         4834
_refine_ls_number_parameters     372
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0699
_refine_ls_wR_factor_ref         0.2398
_refine_ls_wR_factor_gt          0.2291
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_restrained_S_all      1.159
_refine_ls_shift/su_max          0.001
_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
O5 O 0.9333(3) 0.6965(7) 0.1917(3) 0.0574(16) Uani 1 1 d . . .
Zn1 Zn 1.02701(4) 0.66169(10) 0.35421(5) 0.0405(3) Uani 1 1 d . . .
C11 C 1.1768(4) 0.8531(10) 0.5697(5) 0.053(2) Uani 1 1 d . . .
H11 H 1.1842 0.7797 0.5498 0.064 Uiso 1 1 calc R . .
C2 C 1.1236(4) 0.9022(9) 0.5359(4) 0.047(2) Uani 1 1 d . . .
C3 C 1.1137(4) 1.0124(11) 0.5667(5) 0.056(2) Uani 1 1 d . . .
C10 C 1.2197(4) 0.9116(11) 0.6330(5) 0.056(2) Uani 1 1 d . . .
C4 C 1.1536(4) 1.0688(12) 0.6272(5) 0.064(3) Uani 1 1 d . . .
H4 H 1.1454 1.1413 0.6466 0.077 Uiso 1 1 calc R . .
C5 C 1.2084(4) 1.0208(11) 0.6627(5) 0.059(2) Uani 1 1 d . . .
C9 C 1.2737(5) 0.8645(14) 0.6675(6) 0.084(4) Uani 1 1 d . . .
H9 H 1.2820 0.7919 0.6482 0.101 Uiso 1 1 calc R . .
C6 C 1.2514(5) 1.0759(16) 0.7272(6) 0.088(4) Uani 1 1 d . . .
H6 H 1.2436 1.1449 0.7484 0.105 Uiso 1 1 calc R . .
C8 C 1.3148(5) 0.9250(19) 0.7300(7) 0.116(5) Uani 1 1 d . . .
H8 H 1.3506 0.8935 0.7528 0.139 Uiso 1 1 calc R . .
C7 C 1.3019(6) 1.0345(19) 0.7586(7) 0.110(5) Uani 1 1 d . . .
H7 H 1.3294 1.0776 0.8000 0.132 Uiso 1 1 calc R . .
O3 O 1.0617(3) 1.0631(10) 0.5355(4) 0.093(3) Uani 1 1 d . . .
H3 H 1.0402 1.0125 0.5020 0.140 Uiso 1 1 calc R . .
C1 C 1.0793(4) 0.8404(10) 0.4682(5) 0.048(2) Uani 1 1 d . . .
O1 O 1.0898(3) 0.7353(7) 0.4445(3) 0.0563(16) Uani 1 1 d . . .
O2 O 1.0322(3) 0.8919(7) 0.4371(3) 0.0609(17) Uani 1 1 d . . .
C12 C 0.9308(3) 0.7887(9) 0.2283(5) 0.0436(19) Uani 1 1 d . . .
C13 C 0.8826(3) 0.8881(9) 0.1952(5) 0.045(2) Uani 1 1 d . . .
C14 C 0.8754(4) 0.9811(10) 0.2363(5) 0.055(2) Uani 1 1 d . . .
C22 C 0.8450(4) 0.8846(11) 0.1261(5) 0.058(2) Uani 1 1 d . . .
H22 H 0.8509 0.8260 0.0996 0.070 Uiso 1 1 calc R . .
C15 C 0.8280(5) 1.0613(12) 0.2043(7) 0.074(3) Uani 1 1 d . . .
H15 H 0.8222 1.1198 0.2309 0.089 Uiso 1 1 calc R . .
C21 C 0.7962(4) 0.9688(14) 0.0925(6) 0.078(3) Uani 1 1 d . . .
C16 C 0.7888(5) 1.0563(14) 0.1328(6) 0.080(3) Uani 1 1 d . . .
O4 O 0.9674(2) 0.8020(6) 0.2925(3) 0.0529(16) Uani 1 1 d . . .
O6 O 0.9121(3) 0.9920(8) 0.3050(4) 0.073(2) Uani 1 1 d . . .
H6A H 0.9384 0.9402 0.3176 0.109 Uiso 1 1 calc R . .
N2 N 0.9786(3) 0.5680(8) 0.3854(4) 0.0460(17) Uani 1 1 d . . .
N1 N 1.0362(3) 0.4396(7) 0.3479(4) 0.0460(17) Uani 1 1 d . . .
C27 C 1.0140(4) 0.3521(9) 0.3675(4) 0.054(2) Uani 1 1 d . . .
C28 C 0.9787(4) 0.4212(10) 0.3867(4) 0.050(2) Uani 1 1 d . . .
C32 C 0.9538(4) 0.6390(11) 0.4042(5) 0.059(2) Uani 1 1 d . . .
H32 H 0.9539 0.7391 0.4027 0.071 Uiso 1 1 calc R . .
C29 C 0.9529(5) 0.3477(12) 0.4060(5) 0.074(3) Uani 1 1 d . . .
H29 H 0.9528 0.2476 0.4054 0.088 Uiso 1 1 calc R . .
C23 C 1.0668(4) 0.3847(10) 0.3310(5) 0.058(2) Uani 1 1 d . . .
H23 H 1.0838 0.4468 0.3187 0.069 Uiso 1 1 calc R . .
C26 C 1.0198(6) 0.2051(11) 0.3693(6) 0.081(4) Uani 1 1 d . . .
H26 H 1.0030 0.1457 0.3830 0.098 Uiso 1 1 calc R . .
C24 C 1.0748(5) 0.2361(12) 0.3308(7) 0.084(4) Uani 1 1 d . . .
H24 H 1.0959 0.1995 0.3175 0.100 Uiso 1 1 calc R . .
C31 C 0.9261(4) 0.5698(13) 0.4271(5) 0.066(3) Uani 1 1 d . . .
H31 H 0.9084 0.6223 0.4417 0.079 Uiso 1 1 calc R . .
C30 C 0.9258(5) 0.4233(14) 0.4274(6) 0.076(3) Uani 1 1 d . . .
H30 H 0.9074 0.3739 0.4418 0.091 Uiso 1 1 calc R . .
C25 C 1.0510(6) 0.1488(12) 0.3503(7) 0.096(4) Uani 1 1 d . . .
H25 H 1.0557 0.0496 0.3510 0.115 Uiso 1 1 calc R . .
C18 C 0.7026(7) 1.129(3) 0.0273(11) 0.174(10) Uani 1 1 d . . .
H18 H 0.6709 1.1843 0.0051 0.209 Uiso 1 1 calc R . .
C20 C 0.7563(5) 0.967(2) 0.0199(6) 0.115(6) Uani 1 1 d . . .
H20 H 0.7631 0.9110 -0.0066 0.138 Uiso 1 1 calc R . .
C19 C 0.7110(7) 1.038(3) -0.0117(9) 0.172(10) Uani 1 1 d . . .
H19 H 0.6849 1.0290 -0.0591 0.206 Uiso 1 1 calc R . .
C17 C 0.7402(6) 1.1402(19) 0.0988(9) 0.128(6) Uani 1 1 d . . .
H17 H 0.7336 1.2013 0.1240 0.153 Uiso 1 1 calc R . .

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
O5 0.061(4) 0.052(4) 0.067(4) -0.009(3) 0.042(4) -0.003(3)
Zn1 0.0435(6) 0.0322(5) 0.0423(6) 0.0012(4) 0.0232(5) -0.0010(4)
C11 0.053(5) 0.053(5) 0.055(6) -0.004(4) 0.033(5) 0.002(4)
C2 0.050(5) 0.046(5) 0.044(5) 0.000(4) 0.027(4) -0.008(4)
C3 0.048(5) 0.061(6) 0.058(6) -0.012(5) 0.030(5) 0.000(4)
C10 0.046(5) 0.068(6) 0.045(5) -0.001(5) 0.022(5) -0.002(5)
C4 0.055(6) 0.078(7) 0.061(6) -0.020(5) 0.035(5) -0.002(5)
C5 0.054(6) 0.070(7) 0.052(6) -0.006(5) 0.030(5) -0.005(5)
C9 0.062(7) 0.094(9) 0.072(8) -0.008(7) 0.026(6) 0.009(6)
C6 0.075(8) 0.111(10) 0.051(7) -0.023(7) 0.022(6) -0.008(7)
C8 0.048(7) 0.147(15) 0.087(10) 0.000(10) 0.002(7) 0.016(8)
C7 0.068(9) 0.143(14) 0.063(8) -0.028(9) 0.007(7) -0.004(9)
O3 0.056(5) 0.109(7) 0.084(6) -0.036(5) 0.024(4) 0.013(5)
C1 0.050(5) 0.045(5) 0.051(5) 0.002(4) 0.031(5) -0.008(4)
O1 0.056(4) 0.055(4) 0.052(4) -0.011(3) 0.029(3) -0.005(3)
O2 0.046(4) 0.057(4) 0.058(4) -0.006(3) 0.018(3) -0.002(3)
C12 0.046(5) 0.033(4) 0.051(5) 0.002(4) 0.029(5) -0.001(4)
C13 0.043(5) 0.042(5) 0.058(6) 0.003(4) 0.034(5) 0.001(4)
C14 0.066(6) 0.041(5) 0.056(6) 0.000(4) 0.035(5) 0.002(4)
C22 0.048(5) 0.075(7) 0.055(6) 0.008(5) 0.032(5) 0.012(5)
C15 0.076(8) 0.065(7) 0.101(9) 0.004(6) 0.063(8) 0.019(6)
C21 0.054(6) 0.103(9) 0.079(8) 0.020(7) 0.040(6) 0.024(6)
C16 0.062(7) 0.095(9) 0.081(8) 0.017(7) 0.042(7) 0.029(6)
O4 0.055(4) 0.045(4) 0.044(4) 0.006(3) 0.020(3) 0.014(3)
O6 0.077(5) 0.068(5) 0.070(5) -0.011(4) 0.042(4) 0.013(4)
N2 0.051(4) 0.040(4) 0.043(4) -0.002(3) 0.026(4) -0.008(3)
N1 0.051(4) 0.034(4) 0.047(4) -0.001(3) 0.026(4) 0.001(3)
C27 0.072(6) 0.028(4) 0.039(5) 0.003(4) 0.020(5) -0.006(4)
C28 0.047(5) 0.053(6) 0.034(5) 0.007(4) 0.016(4) -0.003(4)
C32 0.070(6) 0.050(6) 0.044(5) -0.009(4) 0.025(5) 0.000(5)
C29 0.075(7) 0.048(6) 0.059(6) 0.016(5) 0.018(6) -0.009(6)
C23 0.058(6) 0.050(6) 0.068(6) -0.004(5) 0.038(5) 0.001(4)
C26 0.122(10) 0.038(6) 0.103(9) 0.004(6) 0.077(9) 0.001(6)
C24 0.107(10) 0.050(7) 0.110(10) -0.001(6) 0.073(9) 0.012(6)
C31 0.060(6) 0.080(8) 0.051(6) -0.005(5) 0.029(5) -0.006(5)
C30 0.068(7) 0.080(9) 0.061(7) 0.019(6) 0.027(6) -0.019(6)
C25 0.138(12) 0.036(6) 0.125(11) -0.003(7) 0.084(10) 0.003(7)
C18 0.097(13) 0.23(3) 0.137(17) 0.060(17) 0.039(13) 0.104(15)
C20 0.065(8) 0.192(17) 0.060(8) 0.022(9) 0.021(7) 0.047(10)
C19 0.108(13) 0.29(3) 0.085(11) 0.033(15) 0.040(10) 0.104(17)
C17 0.102(11) 0.146(15) 0.124(13) 0.026(11) 0.060(11) 0.072(11)

_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
O5 C12 1.257(10) . ?
O5 Zn1 2.076(6) 2_755 ?
Zn1 O1 1.979(6) . ?
Zn1 O4 2.001(6) . ?
Zn1 O5 2.076(6) 2_755 ?
Zn1 N1 2.098(7) . ?
Zn1 N2 2.178(7) . ?
C11 C2 1.389(12) . ?
C11 C10 1.402(13) . ?
C2 C3 1.392(12) . ?
C2 C1 1.482(12) . ?
C3 C4 1.332(13) . ?
C3 O3 1.372(11) . ?
C10 C5 1.392(14) . ?
C10 C9 1.400(14) . ?
C4 C5 1.419(14) . ?
C5 C6 1.406(14) . ?
C9 C8 1.382(17) . ?
C6 C7 1.303(18) . ?
C8 C7 1.40(2) . ?
C1 O2 1.255(10) . ?
C1 O1 1.258(11) . ?
C12 O4 1.265(10) . ?
C12 C13 1.502(11) . ?
C13 C22 1.347(13) . ?
C13 C14 1.418(12) . ?
C14 O6 1.340(11) . ?
C14 C15 1.381(14) . ?
C22 C21 1.430(13) . ?
C15 C16 1.396(16) . ?
C21 C16 1.374(16) . ?
C21 C20 1.417(16) . ?
C16 C17 1.426(16) . ?
N2 C32 1.265(12) . ?
N2 C28 1.363(11) . ?
N1 C27 1.304(11) . ?
N1 C23 1.311(11) . ?
C27 C26 1.373(13) . ?
C27 C28 1.532(14) . ?
C28 C29 1.308(14) . ?
C32 C31 1.400(14) . ?
C29 C30 1.386(17) . ?
C23 C24 1.401(14) . ?
C26 C25 1.372(17) . ?
C24 C25 1.337(17) . ?
C31 C30 1.361(16) . ?
C18 C19 1.39(3) . ?
C18 C17 1.39(2) . ?
C20 C19 1.30(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
C12 O5 Zn1 139.7(6) . 2_755 ?
O1 Zn1 O4 116.8(3) . . ?
O1 Zn1 O5 92.2(3) . 2_755 ?
O4 Zn1 O5 93.6(3) . 2_755 ?
O1 Zn1 N1 109.6(3) . . ?
O4 Zn1 N1 133.4(3) . . ?
O5 Zn1 N1 88.4(3) 2_755 . ?
O1 Zn1 N2 100.0(3) . . ?
O4 Zn1 N2 90.8(3) . . ?
O5 Zn1 N2 163.5(3) 2_755 . ?
N1 Zn1 N2 77.1(3) . . ?
C2 C11 C10 121.5(9) . . ?
C11 C2 C3 118.1(8) . . ?
C11 C2 C1 120.2(8) . . ?
C3 C2 C1 121.6(8) . . ?
C4 C3 O3 118.3(9) . . ?
C4 C3 C2 121.6(9) . . ?
O3 C3 C2 120.1(8) . . ?
C5 C10 C9 118.7(9) . . ?
C5 C10 C11 118.9(9) . . ?
C9 C10 C11 122.3(10) . . ?
C3 C4 C5 121.5(9) . . ?
C10 C5 C6 118.4(10) . . ?
C10 C5 C4 118.4(9) . . ?
C6 C5 C4 123.2(10) . . ?
C8 C9 C10 120.5(12) . . ?
C7 C6 C5 122.8(13) . . ?
C9 C8 C7 119.2(12) . . ?
C6 C7 C8 120.1(12) . . ?
O2 C1 O1 122.0(8) . . ?
O2 C1 C2 118.9(8) . . ?
O1 C1 C2 119.1(8) . . ?
C1 O1 Zn1 115.1(6) . . ?
O5 C12 O4 123.0(8) . . ?
O5 C12 C13 119.3(8) . . ?
O4 C12 C13 117.7(8) . . ?
C22 C13 C14 120.1(8) . . ?
C22 C13 C12 119.4(8) . . ?
C14 C13 C12 120.5(8) . . ?
O6 C14 C15 118.8(9) . . ?
O6 C14 C13 122.7(8) . . ?
C15 C14 C13 118.5(9) . . ?
C13 C22 C21 121.7(10) . . ?
C14 C15 C16 121.4(10) . . ?
C16 C21 C20 119.5(11) . . ?
C16 C21 C22 118.0(11) . . ?
C20 C21 C22 122.5(12) . . ?
C21 C16 C15 120.3(10) . . ?
C21 C16 C17 117.6(13) . . ?
C15 C16 C17 122.0(13) . . ?
C12 O4 Zn1 126.7(5) . . ?
C32 N2 C28 120.4(8) . . ?
C32 N2 Zn1 125.0(7) . . ?
C28 N2 Zn1 114.5(6) . . ?
C27 N1 C23 118.3(8) . . ?
C27 N1 Zn1 117.9(6) . . ?
C23 N1 Zn1 123.5(6) . . ?
N1 C27 C26 123.2(11) . . ?
N1 C27 C28 116.4(8) . . ?
C26 C27 C28 120.3(10) . . ?
C29 C28 N2 122.5(10) . . ?
C29 C28 C27 123.6(10) . . ?
N2 C28 C27 113.8(8) . . ?
N2 C32 C31 121.2(10) . . ?
C28 C29 C30 118.1(10) . . ?
N1 C23 C24 122.7(10) . . ?
C25 C26 C27 117.9(11) . . ?
C25 C24 C23 117.7(12) . . ?
C30 C31 C32 117.8(11) . . ?
C31 C30 C29 119.9(11) . . ?
C24 C25 C26 120.1(11) . . ?
C19 C18 C17 121.9(15) . . ?
C19 C20 C21 123.8(16) . . ?
C20 C19 C18 118.1(17) . . ?
C18 C17 C16 119.0(15) . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.114