# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1575811'
_audit_update_record             
;
2017-09-21 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H60 Mo13 N10 O34'
_chemical_formula_weight         2448.18

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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Cmcm

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

_cell_length_a                   24.715(5)
_cell_length_b                   23.137(4)
_cell_length_c                   13.595(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7774(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11978
_cell_measurement_theta_min      2.2271
_cell_measurement_theta_max      27.4623

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4704
_exptl_absorpt_coefficient_mu    2.098
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7558
_exptl_absorpt_correction_T_max  1.0000
_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  'Rigaku Mercury CCD diffractometer'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28183
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.62
_diffrn_reflns_theta_max         27.45
_reflns_number_total             4569
_reflns_number_gt                4049
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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)+(0.0700P)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_number_reflns         4569
_refine_ls_number_parameters     260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0985
_refine_ls_wR_factor_gt          0.0953
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
Mo1 Mo 0.067715(14) 0.096526(16) -0.2500 0.03293(12) Uani 1 2 d S . .
Mo2 Mo 0.115396(10) 0.175270(11) -0.15740(2) 0.03274(11) Uani 1 1 d . . .
Mo3 Mo 0.0000 0.222525(17) 0.00434(3) 0.03501(12) Uani 1 2 d S . .
Mo4 Mo 0.071930(10) 0.322201(11) -0.10962(2) 0.03147(10) Uani 1 1 d . . .
Mo5 Mo 0.0000 0.40902(2) -0.2500 0.03420(15) Uani 1 4 d S . .
O1 O 0.0000 0.08547(14) -0.1563(3) 0.0367(7) Uani 1 2 d S . .
O2 O 0.05212(12) 0.18299(12) -0.2500 0.0288(6) Uani 1 2 d S . .
O3 O 0.11775(9) 0.09202(10) -0.1427(2) 0.0424(6) Uani 1 1 d . . .
O4 O 0.05691(10) 0.18083(10) -0.04250(19) 0.0376(5) Uani 1 1 d . . .
O5 O 0.17453(13) 0.17938(13) -0.2500 0.0408(8) Uani 1 2 d S . .
O6 O 0.0000 0.2099(2) 0.1276(3) 0.0533(9) Uani 1 2 d S . .
O7 O 0.0000 0.26542(12) -0.1392(2) 0.0290(6) Uani 1 2 d S . .
O8 O 0.05192(10) 0.29387(11) 0.01138(19) 0.0407(5) Uani 1 1 d . . .
O9 O 0.11647(8) 0.26318(10) -0.14025(19) 0.0353(5) Uani 1 1 d . . .
O10 O 0.06078(11) 0.33949(13) -0.2500 0.0302(6) Uani 1 2 d S . .
O11 O 0.0000 0.37685(13) -0.1138(2) 0.0338(7) Uani 1 2 d S . .
O12 O 0.11317(10) 0.37792(11) -0.0776(2) 0.0464(6) Uani 1 1 d . . .
O13 O 0.05338(15) 0.45580(15) -0.2500 0.0512(9) Uani 1 2 d S . .
N1 N 0.17812(12) 0.17660(14) -0.0399(3) 0.0489(8) Uani 1 1 d . . .
C1 C 0.22320(18) 0.1448(2) -0.0497(5) 0.0761(15) Uani 1 1 d . . .
H1A H 0.2269 0.1211 -0.1045 0.091 Uiso 1 1 calc R . .
C2 C 0.2639(2) 0.1463(3) 0.0183(6) 0.093(2) Uani 1 1 d . . .
H2A H 0.2943 0.1231 0.0102 0.112 Uiso 1 1 calc R . .
C3 C 0.2596(2) 0.1821(3) 0.0986(6) 0.095(2) Uani 1 1 d . . .
H3A H 0.2873 0.1840 0.1448 0.115 Uiso 1 1 calc R . .
C4 C 0.2128(3) 0.2154(3) 0.1095(4) 0.0858(17) Uani 1 1 d . . .
H4A H 0.2084 0.2401 0.1629 0.103 Uiso 1 1 calc R . .
C5 C 0.17319(19) 0.2102(2) 0.0377(4) 0.0663(12) Uani 1 1 d . . .
H5A H 0.1416 0.2316 0.0448 0.080 Uiso 1 1 calc R . .
N2 N 0.07240(16) -0.00027(19) -0.2500 0.0464(11) Uani 1 2 d S . .
C6 C 0.07396(18) -0.02953(19) -0.3336(4) 0.0621(12) Uani 1 1 d . . .
H6A H 0.0729 -0.0093 -0.3927 0.075 Uiso 1 1 calc R . .
C7 C 0.0771(2) -0.0894(2) -0.3360(5) 0.0745(15) Uani 1 1 d . . .
H7A H 0.0785 -0.1090 -0.3956 0.089 Uiso 1 1 calc R . .
C8 C 0.0781(3) -0.1185(3) -0.2500 0.078(2) Uani 1 2 d S . .
H8A H 0.0794 -0.1587 -0.2500 0.094 Uiso 1 2 calc SR . .
N3 N 0.2373(16) 0.4820(11) -0.180(3) 0.30(2) Uani 0.50 1 d P . .
C11 C 0.2787(7) 0.5020(11) -0.261(11) 0.32(3) Uani 0.50 1 d P . .
C12 C 0.1848(9) 0.4633(14) -0.217(6) 0.40(5) Uani 0.50 1 d P . .
C13 C 0.0882(6) 0.2896(9) 0.2500 0.155(6) Uani 1 2 d S . .
H13A H 0.0767 0.2804 0.3156 0.233 Uiso 0.50 1 calc PR . .
H13B H 0.1125 0.2603 0.2269 0.233 Uiso 0.50 1 calc PR . .
H13C H 0.0572 0.2914 0.2074 0.233 Uiso 0.50 1 calc PR . .
C14 C 0.1286(18) 0.3749(13) 0.1591(13) 0.137(17) Uani 0.25 1 d P . .
H14A H 0.1435 0.4126 0.1708 0.206 Uiso 0.25 1 calc PR . .
H14B H 0.0959 0.3785 0.1215 0.206 Uiso 0.25 1 calc PR . .
H14C H 0.1542 0.3519 0.1233 0.206 Uiso 0.25 1 calc PR . .
N4 N 0.1170(14) 0.3481(17) 0.2500 0.228(17) Uani 0.50 2 d SP . .


_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
Mo1 O3 1.915(3) . ?
Mo1 O3 1.915(3) 10 ?
Mo1 O2 2.037(3) . ?
Mo1 O1 2.119(2) 10 ?
Mo1 O1 2.119(2) . ?
Mo1 N2 2.242(4) . ?
Mo1 Mo2 2.5086(5) . ?
Mo1 Mo2 2.5086(5) 10 ?
Mo2 O5 1.931(2) . ?
Mo2 O3 1.937(2) . ?
Mo2 O2 2.016(2) . ?
Mo2 O9 2.047(2) . ?
Mo2 O4 2.132(3) . ?
Mo2 N1 2.226(3) . ?
Mo2 Mo2 2.5179(8) 10 ?
Mo3 O6 1.701(4) . ?
Mo3 O4 1.821(2) 12 ?
Mo3 O4 1.821(2) . ?
Mo3 O8 2.093(2) . ?
Mo3 O8 2.093(2) 12 ?
Mo3 O7 2.190(3) . ?
Mo4 O12 1.700(2) . ?
Mo4 O9 1.803(2) . ?
Mo4 O8 1.839(3) . ?
Mo4 O10 1.9694(9) . ?
Mo4 O11 2.1823(18) . ?
Mo4 O7 2.2469(18) . ?
Mo5 O13 1.706(4) 3_554 ?
Mo5 O13 1.706(4) . ?
Mo5 O11 1.996(3) 10 ?
Mo5 O11 1.996(3) . ?
Mo5 O10 2.201(3) 3_554 ?
Mo5 O10 2.201(3) . ?
O1 Mo1 2.119(2) 3_554 ?
O2 Mo2 2.016(2) 10 ?
O5 Mo2 1.931(2) 10 ?
O7 Mo4 2.2469(18) 12 ?
O10 Mo4 1.9694(9) 10 ?
O11 Mo4 2.1823(18) 12 ?
N1 C5 1.317(7) . ?
N1 C1 1.342(5) . ?
C1 C2 1.366(7) . ?
C2 C3 1.374(10) . ?
C3 C4 1.398(10) . ?
C4 C5 1.387(7) . ?
N2 C6 1.323(5) . ?
N2 C6 1.323(5) 10 ?
C6 C7 1.387(7) . ?
C7 C8 1.350(7) . ?
C8 C7 1.350(7) 10 ?
N3 C11 1.37(10) 10 ?
N3 C12 1.46(5) . ?
N3 C11 1.57(10) . ?
N3 N3 1.89(8) 10 ?
N3 C12 1.95(6) 10 ?
C11 C11 0.3(3) 10 ?
C11 N3 1.37(10) 10 ?
C12 C12 0.90(15) 10 ?
C12 N3 1.95(6) 10 ?
C13 N4 1.53(3) . ?
C14 N4 1.41(2) . ?
N4 C14 1.41(2) 10_556 ?

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
O3 Mo1 O3 99.23(16) . 10 ?
O3 Mo1 O2 100.12(9) . . ?
O3 Mo1 O2 100.12(9) 10 . ?
O3 Mo1 O1 164.02(12) . 10 ?
O3 Mo1 O1 92.61(11) 10 10 ?
O2 Mo1 O1 88.23(11) . 10 ?
O3 Mo1 O1 92.61(11) . . ?
O3 Mo1 O1 164.02(12) 10 . ?
O2 Mo1 O1 88.23(11) . . ?
O1 Mo1 O1 73.91(16) 10 . ?
O3 Mo1 N2 84.97(10) . . ?
O3 Mo1 N2 84.97(10) 10 . ?
O2 Mo1 N2 172.05(13) . . ?
O1 Mo1 N2 85.42(12) 10 . ?
O1 Mo1 N2 85.42(12) . . ?
O3 Mo1 Mo2 49.76(7) . . ?
O3 Mo1 Mo2 96.81(8) 10 . ?
O2 Mo1 Mo2 51.37(6) . . ?
O1 Mo1 Mo2 139.51(9) 10 . ?
O1 Mo1 Mo2 99.04(9) . . ?
N2 Mo1 Mo2 134.51(7) . . ?
O3 Mo1 Mo2 96.81(8) . 10 ?
O3 Mo1 Mo2 49.76(7) 10 10 ?
O2 Mo1 Mo2 51.37(6) . 10 ?
O1 Mo1 Mo2 99.04(9) 10 10 ?
O1 Mo1 Mo2 139.51(9) . 10 ?
N2 Mo1 Mo2 134.51(7) . 10 ?
Mo2 Mo1 Mo2 60.25(2) . 10 ?
O5 Mo2 O3 95.37(12) . . ?
O5 Mo2 O2 100.12(9) . . ?
O3 Mo2 O2 100.12(11) . . ?
O5 Mo2 O9 90.89(11) . . ?
O3 Mo2 O9 167.30(12) . . ?
O2 Mo2 O9 89.61(10) . . ?
O5 Mo2 O4 170.98(10) . . ?
O3 Mo2 O4 90.27(10) . . ?
O2 Mo2 O4 85.77(9) . . ?
O9 Mo2 O4 82.26(9) . . ?
O5 Mo2 N1 86.57(12) . . ?
O3 Mo2 N1 85.35(11) . . ?
O2 Mo2 N1 170.84(11) . . ?
O9 Mo2 N1 84.00(10) . . ?
O4 Mo2 N1 86.87(13) . . ?
O5 Mo2 Mo1 93.68(8) . . ?
O3 Mo2 Mo1 48.99(8) . . ?
O2 Mo2 Mo1 52.15(8) . . ?
O9 Mo2 Mo1 141.69(6) . . ?
O4 Mo2 Mo1 95.34(7) . . ?
N1 Mo2 Mo1 134.21(8) . . ?
O5 Mo2 Mo2 49.32(6) . 10 ?
O3 Mo2 Mo2 95.92(9) . 10 ?
O2 Mo2 Mo2 51.35(5) . 10 ?
O9 Mo2 Mo2 96.54(7) . 10 ?
O4 Mo2 Mo2 137.11(7) . 10 ?
N1 Mo2 Mo2 135.86(10) . 10 ?
Mo1 Mo2 Mo2 59.876(10) . 10 ?
O6 Mo3 O4 104.70(12) . 12 ?
O6 Mo3 O4 104.70(12) . . ?
O4 Mo3 O4 101.18(15) 12 . ?
O6 Mo3 O8 95.17(14) . . ?
O4 Mo3 O8 155.17(10) 12 . ?
O4 Mo3 O8 87.72(10) . . ?
O6 Mo3 O8 95.17(14) . 12 ?
O4 Mo3 O8 87.72(10) 12 12 ?
O4 Mo3 O8 155.17(10) . 12 ?
O8 Mo3 O8 75.64(14) . 12 ?
O6 Mo3 O7 162.91(17) . . ?
O4 Mo3 O7 85.89(10) 12 . ?
O4 Mo3 O7 85.89(10) . . ?
O8 Mo3 O7 71.54(9) . . ?
O8 Mo3 O7 71.54(9) 12 . ?
O12 Mo4 O9 105.52(11) . . ?
O12 Mo4 O8 101.68(13) . . ?
O9 Mo4 O8 95.78(11) . . ?
O12 Mo4 O10 100.25(13) . . ?
O9 Mo4 O10 90.89(12) . . ?
O8 Mo4 O10 154.41(11) . . ?
O12 Mo4 O11 93.19(11) . . ?
O9 Mo4 O11 158.48(10) . . ?
O8 Mo4 O11 90.62(12) . . ?
O10 Mo4 O11 75.11(12) . . ?
O12 Mo4 O7 164.49(11) . . ?
O9 Mo4 O7 89.93(9) . . ?
O8 Mo4 O7 74.87(11) . . ?
O10 Mo4 O7 80.48(12) . . ?
O11 Mo4 O7 71.92(9) . . ?
O13 Mo5 O13 101.3(2) 3_554 . ?
O13 Mo5 O11 103.68(6) 3_554 10 ?
O13 Mo5 O11 103.68(6) . 10 ?
O13 Mo5 O11 103.68(6) 3_554 . ?
O13 Mo5 O11 103.68(6) . . ?
O11 Mo5 O11 136.21(17) 10 . ?
O13 Mo5 O10 86.32(15) 3_554 3_554 ?
O13 Mo5 O10 172.41(14) . 3_554 ?
O11 Mo5 O10 74.18(6) 10 3_554 ?
O11 Mo5 O10 74.18(6) . 3_554 ?
O13 Mo5 O10 172.41(14) 3_554 . ?
O13 Mo5 O10 86.32(15) . . ?
O11 Mo5 O10 74.18(6) 10 . ?
O11 Mo5 O10 74.18(6) . . ?
O10 Mo5 O10 86.08(16) 3_554 . ?
Mo1 O1 Mo1 104.36(15) 3_554 . ?
Mo2 O2 Mo2 77.31(10) . 10 ?
Mo2 O2 Mo1 76.48(9) . . ?
Mo2 O2 Mo1 76.48(9) 10 . ?
Mo1 O3 Mo2 81.25(9) . . ?
Mo3 O4 Mo2 144.29(13) . . ?
Mo2 O5 Mo2 81.36(12) 10 . ?
Mo3 O7 Mo4 96.05(10) . 12 ?
Mo3 O7 Mo4 96.05(10) . . ?
Mo4 O7 Mo4 104.60(12) 12 . ?
Mo4 O8 Mo3 113.90(12) . . ?
Mo4 O9 Mo2 140.43(12) . . ?
Mo4 O10 Mo4 151.44(17) 10 . ?
Mo4 O10 Mo5 104.12(8) 10 . ?
Mo4 O10 Mo5 104.12(8) . . ?
Mo5 O11 Mo4 103.90(10) . 12 ?
Mo5 O11 Mo4 103.90(10) . . ?
Mo4 O11 Mo4 109.10(13) 12 . ?
C5 N1 C1 118.7(4) . . ?
C5 N1 Mo2 121.3(3) . . ?
C1 N1 Mo2 119.9(4) . . ?
N1 C1 C2 122.0(6) . . ?
C1 C2 C3 119.7(6) . . ?
C2 C3 C4 118.7(5) . . ?
C5 C4 C3 117.5(6) . . ?
N1 C5 C4 123.3(5) . . ?
C6 N2 C6 118.4(5) . 10 ?
C6 N2 Mo1 120.8(3) . . ?
C6 N2 Mo1 120.8(3) 10 . ?
N2 C6 C7 122.2(5) . . ?
C8 C7 C6 118.6(6) . . ?
C7 C8 C7 120.1(6) 10 . ?
C11 N3 C12 124(6) 10 . ?
C11 N3 C11 9(9) 10 . ?
C12 N3 C11 115(5) . . ?
C11 N3 N3 55(5) 10 10 ?
C12 N3 N3 70(3) . 10 ?
C11 N3 N3 46(4) . 10 ?
C11 N3 C12 99(6) 10 10 ?
C12 N3 C12 26(4) . 10 ?
C11 N3 C12 90(5) . 10 ?
N3 N3 C12 44(2) 10 10 ?
C11 C11 N3 125(5) 10 10 ?
C11 C11 N3 46(4) 10 . ?
N3 C11 N3 80(3) 10 . ?
C12 C12 N3 110(3) 10 . ?
C12 C12 N3 44(2) 10 10 ?
N3 C12 N3 66(3) . 10 ?
C14 N4 C14 122(3) 10_556 . ?
C14 N4 C13 119.0(13) 10_556 . ?
C14 N4 C13 119.0(13) . . ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         1.889
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.132
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 0.180 0.000 0.000 30 1 ' '
2 0.500 0.000 -0.062 343 42 ' '
3 0.821 0.000 0.000 30 1 ' '
4 0.000 0.500 0.055 344 42 ' '
5 0.321 0.500 0.000 30 1 ' '
6 0.679 0.500 0.000 29 1 ' '
7 0.179 0.000 0.500 29 1 ' '
8 0.821 0.000 0.500 30 1 ' '
9 0.321 0.500 0.500 30 1 ' '
10 0.679 0.500 0.500 29 1 ' '
_platon_squeeze_details          
;
;
