# Electronic Supplementary Material (ESI) for ChemComm.
# 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
#  on your local computer system.
# 
#  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_mbe029-e

_audit_creation_date             2013-06-21T11:06:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
;
        C24 H32 Bi N6 O4 +, N O3 -, 2(H2 O)
;
_chemical_formula_sum            'C24 H36 Bi N7 O9'
_chemical_formula_weight         775.58

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbcn
_symmetry_space_group_name_Hall  -P2n2ab
_symmetry_Int_Tables_number      60
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   13.9796(2)
_cell_length_b                   15.2329(2)
_cell_length_c                   13.2072(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2812.47(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    10491
_cell_measurement_theta_min      2.9078
_cell_measurement_theta_max      31.5703

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.10
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 1 0.055
0 1 0 0.17
-8 -19 5 0.105
8 -2 5 0.075
-16 -13 1 0.095
1 7 18 0.095
2 0 3 0.08
3 -2 0 0.05
-1 -1 0 0.105
0 0 1 0.1
0 0 -1 0.09
2 2 -3 0.1
-1 1 0 0.07
-1 1 -1 0.045
1 8 -17 0.075

_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    6.333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.319
_exptl_absorpt_correction_T_max  0.57

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed X-ray tube'
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3622
_diffrn_orient_matrix_ub_11      0.0375151186
_diffrn_orient_matrix_ub_12      -0.0280868359
_diffrn_orient_matrix_ub_13      0.0161092436
_diffrn_orient_matrix_ub_21      -0.0054445215
_diffrn_orient_matrix_ub_22      -0.0253560346
_diffrn_orient_matrix_ub_23      -0.0446929691
_diffrn_orient_matrix_ub_31      0.0337178858
_diffrn_orient_matrix_ub_32      0.0271590134
_diffrn_orient_matrix_ub_33      -0.0250777091
_diffrn_measurement_device       'Kappa-geometry diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.023
_diffrn_reflns_number            23558
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             3496
_reflns_number_gt                2128
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement       
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
        WinGX (Farrugia, 1999)
        PLATON (Spek, 1990-2003)
        enCIFer (Allen et al., 2004)
;

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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)+(0.0266P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3496
_refine_ls_number_parameters     207
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0175
_refine_ls_wR_factor_ref         0.0476
_refine_ls_wR_factor_gt          0.045
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.085

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.5494(2) 0.1288(2) 0.4403(3) 0.0438(8) Uani 1 1 d . . .
H1A H 0.5333 0.0787 0.4823 0.053 Uiso 1 1 calc R . .
H1B H 0.5862 0.1694 0.4813 0.053 Uiso 1 1 calc R . .
C2 C 0.6102(2) 0.0982(2) 0.3537(3) 0.0430(9) Uani 1 1 d . . .
H2A H 0.6635 0.0644 0.3798 0.052 Uiso 1 1 calc R . .
H2B H 0.5726 0.06 0.3104 0.052 Uiso 1 1 calc R . .
C3 C 0.6878(2) 0.1428(2) 0.1934(3) 0.0449(8) Uani 1 1 d . . .
H3A H 0.7353 0.0978 0.2062 0.054 Uiso 1 1 calc R . .
H3B H 0.72 0.192 0.1615 0.054 Uiso 1 1 calc R . .
C4 C 0.6144(2) 0.1070(2) 0.1212(3) 0.0442(9) Uani 1 1 d . . .
H4A H 0.6465 0.0865 0.0605 0.053 Uiso 1 1 calc R . .
H4B H 0.583 0.057 0.1522 0.053 Uiso 1 1 calc R . .
C5 C 0.4233(2) 0.2311(2) 0.4884(2) 0.0380(8) Uani 1 1 d . . .
H5A H 0.4186 0.1983 0.5512 0.046 Uiso 1 1 calc R . .
H5B H 0.3598 0.2517 0.4709 0.046 Uiso 1 1 calc R . .
C6 C 0.4890(2) 0.3092(2) 0.5036(2) 0.0344(7) Uani 1 1 d . . .
C7 C 0.5072(2) 0.3464(2) 0.5965(2) 0.0441(8) Uani 1 1 d . . .
H7 H 0.4784 0.3245 0.6547 0.053 Uiso 1 1 calc R . .
C8 C 0.5686(3) 0.4165(2) 0.6014(3) 0.0497(9) Uani 1 1 d . . .
H8 H 0.5819 0.4427 0.6634 0.06 Uiso 1 1 calc R . .
C9 C 0.6106(2) 0.4479(2) 0.5141(3) 0.0429(8) Uani 1 1 d . . .
H9 H 0.6527 0.4952 0.5166 0.051 Uiso 1 1 calc R . .
C10 C 0.5894(2) 0.40878(19) 0.4246(2) 0.0330(7) Uani 1 1 d . . .
C11 C 0.6314(2) 0.4382(2) 0.3249(3) 0.0389(8) Uani 1 1 d . . .
C12 C 0.7251(2) 0.2177(2) 0.3483(3) 0.0489(9) Uani 1 1 d . . .
H12A H 0.7014 0.2381 0.4123 0.073 Uiso 1 1 calc R . .
H12B H 0.7475 0.2668 0.3092 0.073 Uiso 1 1 calc R . .
H12C H 0.7769 0.1775 0.3593 0.073 Uiso 1 1 calc R . .
N1 N 0.45906(19) 0.17294(16) 0.4076(2) 0.0338(6) Uani 1 1 d . . .
N2 N 0.64750(18) 0.17281(18) 0.2928(2) 0.0368(6) Uani 1 1 d . . .
N3 N 0.53005(18) 0.34026(16) 0.41948(19) 0.0307(6) Uani 1 1 d . . .
O1 O 0.61362(14) 0.38978(13) 0.24743(16) 0.0374(5) Uani 1 1 d . . .
O2 O 0.67816(19) 0.50514(17) 0.3230(2) 0.0707(8) Uani 1 1 d . . .
Bi1 Bi 0.5 0.273024(8) 0.25 0.02374(5) Uani 1 2 d S . .
O3 O 0.7691(3) 0.3754(3) 0.1069(2) 0.0958(10) Uani 1 1 d D . .
H3V H 0.820(2) 0.364(4) 0.143(3) 0.144 Uiso 1 1 d D . .
H3W H 0.733(3) 0.377(4) 0.160(3) 0.144 Uiso 1 1 d D . .
N4 N 0.5 0.1295(3) 0.75 0.0566(11) Uani 1 2 d SDU . .
O4 O 0.4509(13) 0.1412(15) 0.8078(13) 0.304(16) Uani 0.5 1 d PDU . .
O5 O 0.4956(10) 0.0812(6) 0.6905(8) 0.174(6) Uani 0.5 1 d PDU . .
O6 O 0.5709(8) 0.1751(8) 0.7506(8) 0.127(5) Uani 0.5 1 d PDU . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N1 1.494(4) . ?
C1 C2 1.500(4) . ?
C1 H1A 0.97 . ?
C1 H1B 0.97 . ?
C2 N2 1.486(4) . ?
C2 H2A 0.97 . ?
C2 H2B 0.97 . ?
C3 N2 1.500(4) . ?
C3 C4 1.504(4) . ?
C3 H3A 0.97 . ?
C3 H3B 0.97 . ?
C4 N1 1.486(4) 4_655 ?
C4 H4A 0.97 . ?
C4 H4B 0.97 . ?
C5 N1 1.474(4) . ?
C5 C6 1.516(4) . ?
C5 H5A 0.97 . ?
C5 H5B 0.97 . ?
C6 N3 1.337(4) . ?
C6 C7 1.374(4) . ?
C7 C8 1.372(5) . ?
C7 H7 0.93 . ?
C8 C9 1.380(4) . ?
C8 H8 0.93 . ?
C9 C10 1.357(4) . ?
C9 H9 0.93 . ?
C10 N3 1.335(3) . ?
C10 C11 1.510(4) . ?
C11 O2 1.211(4) . ?
C11 O1 1.286(4) . ?
C12 N2 1.477(4) . ?
C12 H12A 0.96 . ?
C12 H12B 0.96 . ?
C12 H12C 0.96 . ?
N1 C4 1.486(4) 4_655 ?
N1 Bi1 2.643(3) . ?
N2 Bi1 2.627(3) . ?
N3 Bi1 2.497(3) . ?
O1 Bi1 2.3848(19) . ?
Bi1 O1 2.3848(19) 4_655 ?
Bi1 N3 2.497(3) 4_655 ?
Bi1 N2 2.627(3) 4_655 ?
Bi1 N1 2.643(3) 4_655 ?
O3 H3V 0.878(19) . ?
O3 H3W 0.868(19) . ?
N4 O4 1.042(10) 4_656 ?
N4 O4 1.042(10) . ?
N4 O5 1.079(8) . ?
N4 O5 1.079(8) 4_656 ?
N4 O6 1.211(8) . ?
N4 O6 1.211(8) 4_656 ?
O4 O6 0.98(3) 4_656 ?
O4 O5 1.18(3) 4_656 ?
O5 O4 1.18(3) 4_656 ?
O5 O5 1.58(2) 4_656 ?
O6 O4 0.98(3) 4_656 ?

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
N1 C1 C2 113.5(3) . . ?
N1 C1 H1A 108.9 . . ?
C2 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
N2 C2 C1 111.9(3) . . ?
N2 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
N2 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N2 C3 C4 114.2(3) . . ?
N2 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
N2 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
N1 C4 C3 112.9(3) 4_655 . ?
N1 C4 H4A 109 4_655 . ?
C3 C4 H4A 109 . . ?
N1 C4 H4B 109 4_655 . ?
C3 C4 H4B 109 . . ?
H4A C4 H4B 107.8 . . ?
N1 C5 C6 111.2(2) . . ?
N1 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
N1 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108 . . ?
N3 C6 C7 121.1(3) . . ?
N3 C6 C5 115.3(3) . . ?
C7 C6 C5 123.6(3) . . ?
C8 C7 C6 118.6(3) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C7 C8 C9 119.8(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 118.8(3) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
N3 C10 C9 121.6(3) . . ?
N3 C10 C11 115.4(3) . . ?
C9 C10 C11 123.0(3) . . ?
O2 C11 O1 124.8(3) . . ?
O2 C11 C10 118.5(3) . . ?
O1 C11 C10 116.6(3) . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 N1 C4 110.9(3) . 4_655 ?
C5 N1 C1 110.4(2) . . ?
C4 N1 C1 110.7(3) 4_655 . ?
C5 N1 Bi1 107.28(17) . . ?
C4 N1 Bi1 109.74(19) 4_655 . ?
C1 N1 Bi1 107.68(19) . . ?
C12 N2 C2 110.1(3) . . ?
C12 N2 C3 107.4(3) . . ?
C2 N2 C3 111.9(2) . . ?
C12 N2 Bi1 114.5(2) . . ?
C2 N2 Bi1 106.58(18) . . ?
C3 N2 Bi1 106.46(18) . . ?
C10 N3 C6 120.1(3) . . ?
C10 N3 Bi1 118.1(2) . . ?
C6 N3 Bi1 121.85(19) . . ?
C11 O1 Bi1 123.1(2) . . ?
O1 Bi1 O1 83.55(10) 4_655 . ?
O1 Bi1 N3 78.08(7) 4_655 . ?
O1 Bi1 N3 66.10(8) . . ?
O1 Bi1 N3 66.10(8) 4_655 4_655 ?
O1 Bi1 N3 78.08(7) . 4_655 ?
N3 Bi1 N3 131.57(11) . 4_655 ?
O1 Bi1 N2 85.05(8) 4_655 4_655 ?
O1 Bi1 N2 162.37(8) . 4_655 ?
N3 Bi1 N2 124.28(8) . 4_655 ?
N3 Bi1 N2 85.03(8) 4_655 4_655 ?
O1 Bi1 N2 162.37(8) 4_655 . ?
O1 Bi1 N2 85.05(8) . . ?
N3 Bi1 N2 85.03(8) . . ?
N3 Bi1 N2 124.28(8) 4_655 . ?
N2 Bi1 N2 108.95(12) 4_655 . ?
O1 Bi1 N1 105.95(8) 4_655 . ?
O1 Bi1 N1 125.84(8) . . ?
N3 Bi1 N1 64.34(8) . . ?
N3 Bi1 N1 154.99(9) 4_655 . ?
N2 Bi1 N1 70.39(8) 4_655 . ?
N2 Bi1 N1 70.44(8) . . ?
O1 Bi1 N1 125.84(8) 4_655 4_655 ?
O1 Bi1 N1 105.95(8) . 4_655 ?
N3 Bi1 N1 154.99(9) . 4_655 ?
N3 Bi1 N1 64.34(8) 4_655 4_655 ?
N2 Bi1 N1 70.44(8) 4_655 4_655 ?
N2 Bi1 N1 70.39(8) . 4_655 ?
N1 Bi1 N1 109.55(11) . 4_655 ?
H3V O3 H3W 92(3) . . ?
O4 N4 O4 160(3) 4_656 . ?
O4 N4 O5 67.7(16) 4_656 . ?
O4 N4 O5 127.8(11) . . ?
O4 N4 O5 127.8(11) 4_656 4_656 ?
O4 N4 O5 67.7(15) . 4_656 ?
O5 N4 O5 94.0(13) . 4_656 ?
O4 N4 O6 50.7(16) 4_656 . ?
O4 N4 O6 115.9(9) . . ?
O5 N4 O6 116.3(7) . . ?
O5 N4 O6 109.9(11) 4_656 . ?
O4 N4 O6 115.9(9) 4_656 4_656 ?
O4 N4 O6 50.7(15) . 4_656 ?
O5 N4 O6 109.9(11) . 4_656 ?
O5 N4 O6 116.3(7) 4_656 4_656 ?
O6 N4 O6 110.0(14) . 4_656 ?
O6 O4 N4 73.6(12) 4_656 . ?
O6 O4 O5 128.5(15) 4_656 4_656 ?
N4 O4 O5 57.6(11) . 4_656 ?
N4 O5 O4 54.7(8) . 4_656 ?
N4 O5 O5 43.0(6) . 4_656 ?
O4 O5 O5 86.0(12) 4_656 4_656 ?
O4 O6 N4 55.6(9) 4_656 . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3W O1 0.868(19) 2.04(2) 2.866(4) 160(5) .
O3 H3V O4 0.878(19) 1.94(3) 2.792(12) 163(6) 3_556
O3 H3V O6 0.878(19) 2.16(2) 3.032(10) 170(5) 2_654



# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 1009076'
