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

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#
#                 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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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_d

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H24 N32 O0 Zn4'
_chemical_formula_weight         926.15

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   Pc

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

_cell_length_a                   19.2148(14)
_cell_length_b                   13.3436(8)
_cell_length_c                   10.6713(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.038(6)
_cell_angle_gamma                90.00
_cell_volume                     2725.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    1.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5665
_exptl_absorpt_correction_T_max  0.5996
_exptl_absorpt_process_details   ?

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12000
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         26.37
_reflns_number_total             7489
_reflns_number_gt                4298
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0472P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(2)
_refine_ls_number_reflns         7489
_refine_ls_number_parameters     469
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1374
_refine_ls_wR_factor_gt          0.1270
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_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
Zn1 Zn -0.22546(8) -0.39144(7) -0.4237(2) 0.0387(4) Uani 1 1 d . . .
Zn2 Zn 0.02544(7) -0.10827(7) -0.39695(14) 0.0416(5) Uani 1 1 d . . .
Zn3 Zn -0.47663(6) -0.10891(8) -0.43431(15) 0.0455(6) Uani 1 1 d . . .
Zn4 Zn -0.72494(8) -0.39118(7) -0.4024(2) 0.0419(4) Uani 1 1 d . . .
N1 N -0.5464(5) -0.2821(8) -0.5326(8) 0.072(3) Uani 1 1 d . . .
N2 N -0.5972(5) -0.3423(8) -0.5288(8) 0.079(3) Uani 1 1 d . . .
N3 N -0.5510(4) -0.2156(5) -0.4460(7) 0.045(2) Uani 1 1 d . . .
N4 N -0.6349(4) -0.3187(5) -0.4244(6) 0.0352(16) Uani 1 1 d . . .
N5 N -0.2898(5) -0.2074(7) -0.5253(7) 0.056(2) Uani 1 1 d . . .
N6 N -0.3379(5) -0.1476(7) -0.5266(7) 0.059(2) Uani 1 1 d . . .
N7 N -0.3000(4) -0.2913(5) -0.4521(6) 0.0407(19) Uani 1 1 d . . .
N8 N -0.3877(5) -0.1905(6) -0.4517(6) 0.052(2) Uani 1 1 d . . .
N9 N -0.0297(5) -0.3044(7) -0.4827(8) 0.069(3) Uani 1 1 d . . .
N10 N -0.0839(5) -0.3641(6) -0.4874(9) 0.068(3) Uani 1 1 d . . .
N11 N -0.1338(4) -0.3193(6) -0.4335(7) 0.0415(18) Uani 1 1 d . . .
N12 N -0.0461(4) -0.2161(6) -0.4232(6) 0.043(2) Uani 1 1 d . . .
N13 N 0.2160(5) -0.2054(6) -0.4917(8) 0.058(2) Uani 1 1 d . . .
N14 N 0.1187(4) -0.1761(6) -0.4061(6) 0.046(2) Uani 1 1 d . . .
N15 N 0.1635(5) -0.1410(6) -0.4874(7) 0.055(2) Uani 1 1 d . . .
N16 N 0.2070(4) -0.2770(5) -0.4140(6) 0.045(2) Uani 1 1 d . . .
N17 N -0.2325(6) -0.4134(7) -0.0521(7) 0.072(3) Uani 1 1 d . . .
N18 N -0.2331(6) -0.3694(6) -0.1627(6) 0.074(3) Uani 1 1 d . . .
N19 N -0.2273(4) -0.4448(5) -0.2502(6) 0.0353(18) Uani 1 1 d . . .
N20 N -0.2266(4) -0.5133(5) -0.0673(6) 0.0373(19) Uani 1 1 d . . .
N26 N 0.0210(4) 0.0131(6) -0.0390(6) 0.049(2) Uani 1 1 d . . .
N27 N -0.7289(4) -0.5144(6) -0.0479(6) 0.049(2) Uani 1 1 d . . .
N30 N -0.7230(5) -0.4441(6) -0.2293(6) 0.053(2) Uani 1 1 d . . .
N31 N -0.4540(6) -0.0742(9) -0.0657(8) 0.092(4) Uani 1 1 d . . .
N32 N -0.4507(6) -0.1242(7) -0.1714(7) 0.080(3) Uani 1 1 d . . .
N34 N -0.4669(4) -0.0519(6) -0.2595(6) 0.047(2) Uani 1 1 d . . .
N35 N -0.4764(4) 0.0172(5) -0.0796(6) 0.0385(19) Uani 1 1 d . . .
C1 C -0.6039(5) -0.2404(7) -0.3811(7) 0.044(2) Uani 1 1 d . . .
C2 C -0.6281(7) -0.1942(12) -0.2728(11) 0.106(5) Uani 1 1 d . . .
H2A H -0.6001 -0.1362 -0.2506 0.159 Uiso 1 1 calc R . .
H2B H -0.6246 -0.2408 -0.2041 0.159 Uiso 1 1 calc R . .
H2C H -0.6760 -0.1743 -0.2908 0.159 Uiso 1 1 calc R . .
C3 C -0.3581(6) -0.2774(8) -0.4067(8) 0.055(3) Uani 1 1 d . . .
C4 C -0.3947(7) -0.3424(10) -0.3272(12) 0.101(5) Uani 1 1 d . . .
H4A H -0.4371 -0.3104 -0.3070 0.151 Uiso 1 1 calc R . .
H4B H -0.3658 -0.3558 -0.2511 0.151 Uiso 1 1 calc R . .
H4C H -0.4058 -0.4042 -0.3704 0.151 Uiso 1 1 calc R . .
C5 C 0.1114(7) -0.3176(10) -0.2636(11) 0.096(5) Uani 1 1 d . . .
H5A H 0.1381 -0.3767 -0.2409 0.144 Uiso 1 1 calc R . .
H5B H 0.0654 -0.3366 -0.2977 0.144 Uiso 1 1 calc R . .
H5C H 0.1080 -0.2768 -0.1904 0.144 Uiso 1 1 calc R . .
C6 C 0.1472(5) -0.2587(7) -0.3617(7) 0.048(2) Uani 1 1 d . . .
C8 C -0.2251(5) -0.5288(7) -0.1886(7) 0.039(2) Uani 1 1 d . . .
C15 C -0.1109(6) -0.2274(8) -0.3927(8) 0.058(3) Uani 1 1 d . . .
C16 C -0.1465(6) -0.1543(9) -0.3265(12) 0.089(4) Uani 1 1 d . . .
H16A H -0.1925 -0.1782 -0.3139 0.134 Uiso 1 1 calc R . .
H16B H -0.1500 -0.0933 -0.3744 0.134 Uiso 1 1 calc R . .
H16C H -0.1212 -0.1419 -0.2464 0.134 Uiso 1 1 calc R . .
C21 C -0.4948(8) 0.1275(8) -0.2629(9) 0.076(4) Uani 1 1 d . . .
H21A H -0.4954 0.1182 -0.3522 0.114 Uiso 1 1 calc R . .
H21B H -0.4590 0.1748 -0.2355 0.114 Uiso 1 1 calc R . .
H21C H -0.5394 0.1524 -0.2428 0.114 Uiso 1 1 calc R . .
C22 C -0.4805(5) 0.0309(7) -0.1988(7) 0.051(3) Uani 1 1 d . . .
C29 C -0.7497(8) -0.6263(8) -0.2342(11) 0.085(4) Uani 1 1 d . . .
H29A H -0.7512 -0.6165 -0.3235 0.128 Uiso 1 1 calc R . .
H29B H -0.7938 -0.6518 -0.2128 0.128 Uiso 1 1 calc R . .
H29C H -0.7134 -0.6734 -0.2083 0.128 Uiso 1 1 calc R . .
C7 C -0.2160(9) -0.6329(9) -0.2389(11) 0.097(5) Uani 1 1 d . . .
H7A H -0.2162 -0.6804 -0.1714 0.146 Uiso 1 1 calc R . .
H7B H -0.1723 -0.6370 -0.2760 0.146 Uiso 1 1 calc R . .
H7C H -0.2536 -0.6476 -0.3014 0.146 Uiso 1 1 calc R . .
N25 N 0.0199(4) -0.0573(6) -0.2272(7) 0.047(2) Uani 1 1 d . . .
C23 C -0.7353(5) -0.5308(6) -0.1701(7) 0.040(2) Uani 1 1 d . . .
N22 N 0.0145(6) -0.1260(6) -0.1402(7) 0.063(3) Uani 1 1 d . . .
C36 C 0.0222(5) 0.0313(7) -0.1633(8) 0.041(2) Uani 1 1 d . . .
N24 N -0.7131(6) -0.4187(6) -0.0302(7) 0.071(3) Uani 1 1 d . . .
N41 N 0.0154(5) -0.0874(6) -0.0274(7) 0.061(2) Uani 1 1 d . . .
N23 N -0.7044(6) -0.3787(6) -0.1378(8) 0.073(3) Uani 1 1 d . . .
C35 C 0.0320(7) 0.1296(8) -0.2242(9) 0.072(4) Uani 1 1 d . . .
H35A H 0.0311 0.1206 -0.3136 0.108 Uiso 1 1 calc R . .
H35B H 0.0761 0.1577 -0.1927 0.108 Uiso 1 1 calc R . .
H35C H -0.0050 0.1742 -0.2057 0.108 Uiso 1 1 calc R . .


_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 N7 1.962(8) . ?
Zn1 N19 1.987(6) . ?
Zn1 N20 1.990(6) 2_544 ?
Zn1 N11 2.018(7) . ?
Zn2 N25 1.947(7) . ?
Zn2 N26 1.974(7) 2_554 ?
Zn2 N12 1.992(8) . ?
Zn2 N14 2.018(8) . ?
Zn3 N35 1.975(7) 2_554 ?
Zn3 N34 2.008(7) . ?
Zn3 N3 2.012(8) . ?
Zn3 N8 2.048(9) . ?
Zn4 N30 1.975(7) . ?
Zn4 N27 1.995(7) 2_544 ?
Zn4 N16 2.004(8) 1_455 ?
Zn4 N4 2.014(7) . ?
N1 N2 1.268(12) . ?
N1 N3 1.290(10) . ?
N2 N4 1.418(10) . ?
N3 C1 1.323(11) . ?
N4 C1 1.269(10) . ?
N5 N6 1.221(10) . ?
N5 N7 1.389(10) . ?
N6 N8 1.421(10) . ?
N7 C3 1.270(11) . ?
N8 C3 1.361(12) . ?
N9 N10 1.308(11) . ?
N9 N12 1.388(10) . ?
N10 N11 1.306(11) . ?
N11 C15 1.361(12) . ?
N12 C15 1.323(12) . ?
N13 N16 1.287(9) . ?
N13 N15 1.328(11) . ?
N14 C6 1.302(11) . ?
N14 N15 1.358(10) . ?
N16 C6 1.343(11) . ?
N16 Zn4 2.004(8) 1_655 ?
N17 N18 1.317(10) . ?
N17 N20 1.349(10) . ?
N18 N19 1.384(10) . ?
N19 C8 1.299(10) . ?
N20 C8 1.313(9) . ?
N20 Zn1 1.990(6) 2_545 ?
N26 N41 1.352(10) . ?
N26 C36 1.350(10) . ?
N26 Zn2 1.974(7) 2 ?
N27 C23 1.318(10) . ?
N27 N24 1.323(10) . ?
N27 Zn4 1.995(7) 2_545 ?
N30 N23 1.335(11) . ?
N30 C23 1.349(11) . ?
N31 N35 1.298(12) . ?
N31 N32 1.316(11) . ?
N32 N34 1.364(11) . ?
N34 C22 1.318(11) . ?
N35 C22 1.281(10) . ?
N35 Zn3 1.975(7) 2 ?
C1 C2 1.423(12) . ?
C3 C4 1.440(13) . ?
C5 C6 1.522(13) . ?
C8 C7 1.504(13) . ?
C15 C16 1.416(14) . ?
C21 C22 1.473(13) . ?
C29 C23 1.461(13) . ?
N25 N22 1.315(10) . ?
N25 C36 1.364(12) . ?
N22 N41 1.309(10) . ?
C36 C35 1.483(13) . ?
N24 N23 1.290(10) . ?

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
N7 Zn1 N19 108.4(3) . . ?
N7 Zn1 N20 110.9(3) . 2_544 ?
N19 Zn1 N20 119.3(3) . 2_544 ?
N7 Zn1 N11 107.2(3) . . ?
N19 Zn1 N11 107.8(3) . . ?
N20 Zn1 N11 102.4(3) 2_544 . ?
N25 Zn2 N26 119.2(3) . 2_554 ?
N25 Zn2 N12 106.8(3) . . ?
N26 Zn2 N12 112.0(3) 2_554 . ?
N25 Zn2 N14 108.9(3) . . ?
N26 Zn2 N14 103.3(3) 2_554 . ?
N12 Zn2 N14 105.9(3) . . ?
N35 Zn3 N34 119.2(3) 2_554 . ?
N35 Zn3 N3 116.1(3) 2_554 . ?
N34 Zn3 N3 109.5(3) . . ?
N35 Zn3 N8 101.4(3) 2_554 . ?
N34 Zn3 N8 106.0(3) . . ?
N3 Zn3 N8 102.2(3) . . ?
N30 Zn4 N27 119.9(3) . 2_544 ?
N30 Zn4 N16 106.8(3) . 1_455 ?
N27 Zn4 N16 116.8(3) 2_544 1_455 ?
N30 Zn4 N4 109.6(3) . . ?
N27 Zn4 N4 100.8(3) 2_544 . ?
N16 Zn4 N4 100.9(3) 1_455 . ?
N2 N1 N3 108.2(8) . . ?
N1 N2 N4 109.4(8) . . ?
N1 N3 C1 107.9(8) . . ?
N1 N3 Zn3 116.0(6) . . ?
C1 N3 Zn3 136.0(6) . . ?
C1 N4 N2 102.3(7) . . ?
C1 N4 Zn4 137.2(6) . . ?
N2 N4 Zn4 119.3(5) . . ?
N6 N5 N7 112.9(8) . . ?
N5 N6 N8 106.1(7) . . ?
C3 N7 N5 105.6(8) . . ?
C3 N7 Zn1 134.0(7) . . ?
N5 N7 Zn1 119.9(6) . . ?
C3 N8 N6 105.1(8) . . ?
C3 N8 Zn3 138.4(6) . . ?
N6 N8 Zn3 116.5(6) . . ?
N10 N9 N12 108.8(8) . . ?
N11 N10 N9 108.5(8) . . ?
N10 N11 C15 108.9(8) . . ?
N10 N11 Zn1 118.8(6) . . ?
C15 N11 Zn1 132.3(7) . . ?
C15 N12 N9 105.8(8) . . ?
C15 N12 Zn2 134.5(7) . . ?
N9 N12 Zn2 119.7(6) . . ?
N16 N13 N15 108.2(7) . . ?
C6 N14 N15 104.7(8) . . ?
C6 N14 Zn2 135.2(7) . . ?
N15 N14 Zn2 119.5(6) . . ?
N13 N15 N14 109.0(7) . . ?
N13 N16 C6 107.5(8) . . ?
N13 N16 Zn4 118.8(6) . 1_655 ?
C6 N16 Zn4 133.6(6) . 1_655 ?
N18 N17 N20 109.1(7) . . ?
N17 N18 N19 106.6(7) . . ?
C8 N19 N18 106.7(6) . . ?
C8 N19 Zn1 141.2(6) . . ?
N18 N19 Zn1 112.1(5) . . ?
C8 N20 N17 106.5(6) . . ?
C8 N20 Zn1 131.2(6) . 2_545 ?
N17 N20 Zn1 122.3(5) . 2_545 ?
N41 N26 C36 106.1(7) . . ?
N41 N26 Zn2 124.5(5) . 2 ?
C36 N26 Zn2 129.4(6) . 2 ?
C23 N27 N24 107.5(7) . . ?
C23 N27 Zn4 131.3(6) . 2_545 ?
N24 N27 Zn4 120.4(5) . 2_545 ?
N23 N30 C23 105.4(7) . . ?
N23 N30 Zn4 115.6(6) . . ?
C23 N30 Zn4 139.0(6) . . ?
N35 N31 N32 114.8(9) . . ?
N31 N32 N34 101.9(9) . . ?
C22 N34 N32 107.3(7) . . ?
C22 N34 Zn3 140.2(6) . . ?
N32 N34 Zn3 111.7(6) . . ?
C22 N35 N31 103.8(8) . . ?
C22 N35 Zn3 133.4(6) . 2 ?
N31 N35 Zn3 121.1(6) . 2 ?
N4 C1 N3 111.9(7) . . ?
N4 C1 C2 118.4(9) . . ?
N3 C1 C2 129.6(9) . . ?
N7 C3 N8 110.2(9) . . ?
N7 C3 C4 129.0(11) . . ?
N8 C3 C4 120.7(10) . . ?
N14 C6 N16 110.5(8) . . ?
N14 C6 C5 119.1(9) . . ?
N16 C6 C5 130.4(9) . . ?
N19 C8 N20 111.1(7) . . ?
N19 C8 C7 128.0(7) . . ?
N20 C8 C7 120.7(8) . . ?
N12 C15 N11 108.1(8) . . ?
N12 C15 C16 123.4(10) . . ?
N11 C15 C16 128.5(10) . . ?
N35 C22 N34 111.8(8) . . ?
N35 C22 C21 125.4(9) . . ?
N34 C22 C21 122.8(7) . . ?
N22 N25 C36 104.6(7) . . ?
N22 N25 Zn2 115.3(6) . . ?
C36 N25 Zn2 140.0(6) . . ?
N27 C23 N30 108.4(7) . . ?
N27 C23 C29 127.2(8) . . ?
N30 C23 C29 124.3(8) . . ?
N41 N22 N25 112.3(7) . . ?
N26 C36 N25 109.4(8) . . ?
N26 C36 C35 127.1(9) . . ?
N25 C36 C35 123.2(8) . . ?
N23 N24 N27 108.7(7) . . ?
N22 N41 N26 107.5(6) . . ?
N24 N23 N30 109.4(8) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.085

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 0.271 -0.046 -0.085 1380 193 ' '
_platon_squeeze_details          
;
;

_database_code_depnum_ccdc_archive 'CCDC 988248'
