# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_km1305e

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C5 H10 F6 N5 P'
_chemical_formula_moiety         'C5 H10 F6 N5 P'
_chemical_formula_weight         285.13
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   8.103(8)
_cell_length_b                   12.083(12)
_cell_length_c                   11.663(11)
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.473(8)
_cell_angle_gamma                90.0000
_cell_volume                     1119.2(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2375
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      28.79
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             576.00
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_T_max  0.987

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.222
_diffrn_reflns_number            13348
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2533
_reflns_number_gt                2445
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1511
_refine_ls_wR_factor_ref         0.4401
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2533
_refine_ls_number_parameters     156
_refine_ls_goodness_of_fit_ref   3.752
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         2.270
_refine_diff_density_min         -1.240
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
P1 P -0.24415(18) 0.54669(12) 0.71943(13) 0.0323(7) Uani 1.0 4 d . . .
F1 F -0.0951(5) 0.6377(3) 0.7410(4) 0.0485(11) Uani 1.0 4 d . . .
F2 F -0.3341(6) 0.6122(4) 0.8114(4) 0.0529(13) Uani 1.0 4 d . . .
F3 F -0.1368(6) 0.4743(5) 0.8237(5) 0.0652(15) Uani 1.0 4 d . . .
F4 F -0.1528(6) 0.4840(5) 0.6273(5) 0.0731(18) Uani 1.0 4 d . . .
F5 F -0.3498(6) 0.6234(5) 0.6167(4) 0.0600(14) Uani 1.0 4 d . . .
F6 F -0.3922(6) 0.4566(4) 0.7006(7) 0.083(2) Uani 1.0 4 d . . .
N1 N 0.2359(7) 0.4928(4) 0.7248(4) 0.0308(11) Uani 1.0 4 d . . .
N2 N 0.2982(7) 0.6376(4) 0.8438(5) 0.0335(12) Uani 1.0 4 d . . .
N3 N 0.2894(8) 0.4672(5) 0.9382(5) 0.0434(15) Uani 1.0 4 d . . .
N4 N 0.1876(8) 0.3860(5) 0.9389(5) 0.0382(13) Uani 1.0 4 d . . .
N5 N 0.1072(8) 0.3158(5) 0.9576(6) 0.0475(15) Uani 1.0 4 d . . .
C1 C 0.2697(8) 0.5300(5) 0.8345(5) 0.0306(12) Uani 1.0 4 d . . .
C2 C 0.2364(8) 0.5877(5) 0.6430(5) 0.0325(13) Uani 1.0 4 d . . .
C3 C 0.2831(8) 0.6881(5) 0.7268(5) 0.0338(13) Uani 1.0 4 d . . .
C4 C 0.2252(10) 0.3765(5) 0.6838(6) 0.0401(15) Uani 1.0 4 d . . .
C5 C 0.3263(11) 0.7028(6) 0.9518(6) 0.0512(18) Uani 1.0 4 d . . .
H2A H 0.1242 0.5978 0.5920 0.0390 Uiso 1.0 4 calc R . .
H2B H 0.3211 0.5767 0.5935 0.0390 Uiso 1.0 4 calc R . .
H3A H 0.3908 0.7219 0.7172 0.0405 Uiso 1.0 4 calc R . .
H3B H 0.1937 0.7451 0.7129 0.0405 Uiso 1.0 4 calc R . .
H4A H 0.1081 0.3513 0.6718 0.0481 Uiso 1.0 4 calc R . .
H4B H 0.2957 0.3297 0.7426 0.0481 Uiso 1.0 4 calc R . .
H4C H 0.2648 0.3716 0.6099 0.0481 Uiso 1.0 4 calc R . .
H5A H 0.4360 0.7397 0.9622 0.0614 Uiso 1.0 4 calc R . .
H5B H 0.3244 0.6539 1.0185 0.0614 Uiso 1.0 4 calc R . .
H5C H 0.2373 0.7586 0.9469 0.0614 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
P1 F1 1.615(5) yes . .
P1 F2 1.619(5) yes . .
P1 F3 1.606(6) yes . .
P1 F4 1.610(6) yes . .
P1 F5 1.619(5) yes . .
P1 F6 1.603(5) yes . .
N1 C1 1.332(7) yes . .
N1 C2 1.493(8) yes . .
N1 C4 1.481(8) yes . .
N2 C1 1.321(8) yes . .
N2 C3 1.478(8) yes . .
N2 C5 1.465(9) yes . .
N3 N4 1.283(9) yes . .
N3 C1 1.410(8) yes . .
N4 N5 1.117(9) yes . .
C2 C3 1.556(8) yes . .
C2 H2A 0.990 no . .
C2 H2B 0.990 no . .
C3 H3A 0.990 no . .
C3 H3B 0.990 no . .
C4 H4A 0.980 no . .
C4 H4B 0.980 no . .
C4 H4C 0.980 no . .
C5 H5A 0.980 no . .
C5 H5B 0.980 no . .
C5 H5C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
F1 P1 F2 89.1(3) yes . . .
F1 P1 F3 88.7(3) yes . . .
F1 P1 F4 89.7(3) yes . . .
F1 P1 F5 89.7(3) yes . . .
F1 P1 F6 178.9(4) yes . . .
F2 P1 F3 90.7(3) yes . . .
F2 P1 F4 178.8(3) yes . . .
F2 P1 F5 88.2(3) yes . . .
F2 P1 F6 90.0(4) yes . . .
F3 P1 F4 89.8(3) yes . . .
F3 P1 F5 178.0(3) yes . . .
F3 P1 F6 90.7(3) yes . . .
F4 P1 F5 91.2(3) yes . . .
F4 P1 F6 91.1(4) yes . . .
F5 P1 F6 90.9(3) yes . . .
C1 N1 C2 109.2(5) yes . . .
C1 N1 C4 128.2(5) yes . . .
C2 N1 C4 122.0(5) yes . . .
C1 N2 C3 110.5(5) yes . . .
C1 N2 C5 126.5(6) yes . . .
C3 N2 C5 122.8(5) yes . . .
N4 N3 C1 117.0(5) yes . . .
N3 N4 N5 169.3(6) yes . . .
N1 C1 N2 114.2(5) yes . . .
N1 C1 N3 127.5(6) yes . . .
N2 C1 N3 118.1(5) yes . . .
N1 C2 C3 103.2(5) yes . . .
N2 C3 C2 102.9(5) yes . . .
N1 C2 H2A 111.118 no . . .
N1 C2 H2B 111.116 no . . .
C3 C2 H2A 111.119 no . . .
C3 C2 H2B 111.119 no . . .
H2A C2 H2B 109.073 no . . .
N2 C3 H3A 111.192 no . . .
N2 C3 H3B 111.190 no . . .
C2 C3 H3A 111.186 no . . .
C2 C3 H3B 111.184 no . . .
H3A C3 H3B 109.121 no . . .
N1 C4 H4A 109.470 no . . .
N1 C4 H4B 109.475 no . . .
N1 C4 H4C 109.474 no . . .
H4A C4 H4B 109.470 no . . .
H4A C4 H4C 109.471 no . . .
H4B C4 H4C 109.468 no . . .
N2 C5 H5A 109.476 no . . .
N2 C5 H5B 109.471 no . . .
N2 C5 H5C 109.473 no . . .
H5A C5 H5B 109.467 no . . .
H5A C5 H5C 109.475 no . . .
H5B C5 H5C 109.465 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 N1 C2 C3 1.8(6) no . . . .
C2 N1 C1 N2 -1.5(7) no . . . .
C2 N1 C1 N3 -176.6(5) no . . . .
C4 N1 C1 N2 169.2(6) no . . . .
C4 N1 C1 N3 -5.9(10) no . . . .
C4 N1 C2 C3 -169.6(5) no . . . .
C1 N2 C3 C2 0.7(6) no . . . .
C3 N2 C1 N1 0.4(7) no . . . .
C3 N2 C1 N3 176.0(5) no . . . .
C5 N2 C1 N1 175.2(6) no . . . .
C5 N2 C1 N3 -9.1(9) no . . . .
C5 N2 C3 C2 -174.3(6) no . . . .
N4 N3 C1 N1 -40.4(9) no . . . .
N4 N3 C1 N2 144.6(6) no . . . .
N1 C2 C3 N2 -1.5(6) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N1 N4 2.905(8) no . .
N2 N4 3.416(8) no . .
N3 C4 3.108(9) no . .
N3 C5 2.864(10) no . .
N4 C4 3.052(10) no . .
N5 C1 3.353(9) no . .
N5 C4 3.587(11) no . .
F1 N1 3.240(7) no . .
F1 N2 3.174(7) no . .
F1 N5 3.150(8) no . 2_556
F1 N5 3.580(9) no . 3_567
F1 C1 3.215(8) no . .
F1 C2 3.180(9) no . .
F1 C3 3.162(9) no . .
F1 C4 3.252(8) no . 2_556
F2 N2 3.092(8) no . 1_455
F2 N3 3.027(8) no . 3_567
F2 N4 2.919(7) no . 3_567
F2 N5 3.070(7) no . 3_567
F2 C1 3.422(8) no . 1_455
F2 C3 3.196(8) no . 1_455
F2 C4 3.310(8) no . 2_556
F3 N1 3.448(8) no . .
F3 N3 3.447(8) no . .
F3 N3 3.332(9) no . 3_567
F3 N4 2.907(8) no . .
F3 N4 3.338(9) no . 3_567
F3 N5 2.964(8) no . .
F3 N5 3.570(9) no . 3_567
F3 C1 3.340(9) no . .
F4 N1 3.130(8) no . .
F4 C2 3.364(9) no . .
F4 C2 3.210(9) no . 3_566
F4 C4 3.271(9) no . .
F5 N4 3.542(8) no . 2_556
F5 N5 3.271(9) no . 2_556
F5 C2 3.454(9) no . 1_455
F5 C3 3.553(9) no . 1_455
F6 N1 3.113(8) no . 1_455
F6 C1 3.526(10) no . 1_455
F6 C2 3.349(8) no . 1_455
F6 C3 3.424(8) no . 2_546
F6 C4 3.216(10) no . 1_455
N1 F1 3.240(7) no . .
N1 F3 3.448(8) no . .
N1 F4 3.130(8) no . .
N1 F6 3.113(8) no . 1_655
N2 F1 3.174(7) no . .
N2 F2 3.092(8) no . 1_655
N3 F2 3.027(8) no . 3_567
N3 F3 3.447(8) no . .
N3 F3 3.332(9) no . 3_567
N3 N3 3.522(9) no . 3_667
N4 F2 2.919(7) no . 3_567
N4 F3 2.907(8) no . .
N4 F3 3.338(9) no . 3_567
N4 F5 3.542(8) no . 2_546
N5 F1 3.150(8) no . 2_546
N5 F1 3.580(9) no . 3_567
N5 F2 3.070(7) no . 3_567
N5 F3 2.964(8) no . .
N5 F3 3.570(9) no . 3_567
N5 F5 3.271(9) no . 2_546
N5 C4 3.503(9) no . 4_555
C1 F1 3.215(8) no . .
C1 F2 3.422(8) no . 1_655
C1 F3 3.340(9) no . .
C1 F6 3.526(10) no . 1_655
C2 F1 3.180(9) no . .
C2 F4 3.364(9) no . .
C2 F4 3.210(9) no . 3_566
C2 F5 3.454(9) no . 1_655
C2 F6 3.349(8) no . 1_655
C2 C5 3.544(10) no . 4_564
C3 F1 3.162(9) no . .
C3 F2 3.196(8) no . 1_655
C3 F5 3.553(9) no . 1_655
C3 F6 3.424(8) no . 2_556
C3 C5 3.549(10) no . 4_564
C4 F1 3.252(8) no . 2_546
C4 F2 3.310(8) no . 2_546
C4 F4 3.271(9) no . .
C4 F6 3.216(10) no . 1_655
C4 N5 3.503(9) no . 4_554
C5 C2 3.544(10) no . 4_565
C5 C3 3.549(10) no . 4_565
N1 H3A 3.0488 no . .
N1 H3B 3.0683 no . .
N2 H2A 3.0321 no . .
N2 H2B 3.0515 no . .
N3 H4A 3.4574 no . .
N3 H4B 2.8314 no . .
N3 H5A 3.4931 no . .
N3 H5B 2.4371 no . .
N3 H5C 3.5495 no . .
N4 H4A 3.0810 no . .
N4 H4B 2.6962 no . .
N4 H5B 3.4870 no . .
N5 H4A 3.3620 no . .
N5 H4B 3.1902 no . .
C1 H2A 2.9549 no . .
C1 H2B 2.9762 no . .
C1 H3A 2.9574 no . .
C1 H3B 2.9661 no . .
C1 H4A 2.9978 no . .
C1 H4B 2.6727 no . .
C1 H4C 3.2384 no . .
C1 H5A 3.1079 no . .
C1 H5B 2.5815 no . .
C1 H5C 3.0906 no . .
C2 H4A 3.0808 no . .
C2 H4B 3.3283 no . .
C2 H4C 2.6561 no . .
C3 H5A 2.8480 no . .
C3 H5B 3.3774 no . .
C3 H5C 2.7990 no . .
C4 H2A 2.9360 no . .
C4 H2B 2.8087 no . .
C5 H3A 2.8948 no . .
C5 H3B 2.8257 no . .
H2A H3A 2.7918 no . .
H2A H3B 2.2708 no . .
H2A H4A 3.1315 no . .
H2A H4C 2.9530 no . .
H2B H3A 2.2709 no . .
H2B H3B 2.7786 no . .
H2B H4A 3.4435 no . .
H2B H4B 3.4809 no . .
H2B H4C 2.5336 no . .
H3A H5A 2.8158 no . .
H3A H5C 3.2009 no . .
H3B H5A 3.1687 no . .
H3B H5C 2.6858 no . .
P1 H2B 3.5556 no . 1_455
P1 H4B 3.4835 no . 2_556
F1 H2A 2.7639 no . .
F1 H3B 2.7523 no . .
F1 H4A 2.7836 no . 2_556
F1 H4B 2.8608 no . 2_556
F1 H5C 3.5470 no . .
F2 H2B 3.4096 no . 1_455
F2 H3A 2.6376 no . 1_455
F2 H4A 3.4048 no . 2_556
F2 H4B 2.7336 no . 2_556
F2 H4C 3.2826 no . 2_556
F2 H5A 3.2005 no . 1_455
F3 H3B 2.8260 no . 2_546
F3 H4A 3.2687 no . .
F3 H5B 3.0347 no . 3_567
F4 H2A 2.7325 no . .
F4 H2A 2.7953 no . 3_566
F4 H2B 2.7632 no . 3_566
F4 H3B 3.4864 no . 2_546
F4 H4A 2.6215 no . .
F4 H4C 3.2441 no . 3_566
F4 H5C 2.8986 no . 2_546
F5 H2B 2.6864 no . 1_455
F5 H2B 3.4843 no . 3_566
F5 H3A 2.8612 no . 1_455
F5 H4B 2.9678 no . 2_556
F5 H4C 2.8610 no . 3_566
F5 H5A 2.7838 no . 4_464
F6 H2B 2.8123 no . 1_455
F6 H3A 2.9923 no . 2_546
F6 H3B 3.0803 no . 2_546
F6 H4B 3.0788 no . 1_455
F6 H4C 2.9540 no . 1_455
F6 H5A 3.2136 no . 2_546
F6 H5B 3.4789 no . 3_567
F6 H5C 3.3345 no . 2_546
N3 H5A 3.3952 no . 3_667
N3 H5B 3.4005 no . 3_667
N4 H5A 3.3974 no . 3_667
N5 H2A 3.2181 no . 2_546
N5 H3B 2.9497 no . 2_546
N5 H4A 3.2115 no . 4_555
N5 H4C 3.0022 no . 4_555
N5 H5B 3.5816 no . 3_567
N5 H5C 3.3281 no . 3_567
C2 H5A 3.5731 no . 4_564
C2 H5B 3.5750 no . 4_564
C2 H5C 2.9478 no . 4_564
C3 H5B 3.1595 no . 4_564
C3 H5C 3.2751 no . 4_564
C5 H2A 3.4962 no . 4_565
C5 H2B 3.1397 no . 4_565
C5 H3A 3.1688 no . 4_565
C5 H3B 3.4829 no . 4_565
H2A F1 2.7639 no . .
H2A F4 2.7325 no . .
H2A F4 2.7953 no . 3_566
H2A N5 3.2181 no . 2_556
H2A C5 3.4962 no . 4_564
H2A H2A 3.5399 no . 3_566
H2A H4A 3.3299 no . 3_566
H2A H4C 3.5590 no . 3_566
H2A H5B 3.5946 no . 4_564
H2A H5C 2.7079 no . 4_564
H2B P1 3.5556 no . 1_655
H2B F2 3.4096 no . 1_655
H2B F4 2.7632 no . 3_566
H2B F5 2.6864 no . 1_655
H2B F5 3.4843 no . 3_566
H2B F6 2.8123 no . 1_655
H2B C5 3.1397 no . 4_564
H2B H5A 2.9492 no . 4_564
H2B H5B 3.3726 no . 4_564
H2B H5C 2.6240 no . 4_564
H3A F2 2.6376 no . 1_655
H3A F5 2.8612 no . 1_655
H3A F6 2.9923 no . 2_556
H3A C5 3.1688 no . 4_564
H3A H4B 2.8092 no . 2_656
H3A H4C 3.5895 no . 2_656
H3A H5A 3.1028 no . 4_564
H3A H5B 2.7238 no . 4_564
H3A H5C 3.1598 no . 4_564
H3B F1 2.7523 no . .
H3B F3 2.8260 no . 2_556
H3B F4 3.4864 no . 2_556
H3B F6 3.0803 no . 2_556
H3B N5 2.9497 no . 2_556
H3B C5 3.4829 no . 4_564
H3B H4A 3.2771 no . 2_556
H3B H5B 2.9513 no . 4_564
H3B H5C 3.1923 no . 4_564
H4A F1 2.7836 no . 2_546
H4A F2 3.4048 no . 2_546
H4A F3 3.2687 no . .
H4A F4 2.6215 no . .
H4A N5 3.2115 no . 4_554
H4A H2A 3.3299 no . 3_566
H4A H3B 3.2771 no . 2_546
H4A H5C 3.0766 no . 2_546
H4B P1 3.4835 no . 2_546
H4B F1 2.8608 no . 2_546
H4B F2 2.7336 no . 2_546
H4B F5 2.9678 no . 2_546
H4B F6 3.0788 no . 1_655
H4B H3A 2.8092 no . 2_646
H4C F2 3.2826 no . 2_546
H4C F4 3.2441 no . 3_566
H4C F5 2.8610 no . 3_566
H4C F6 2.9540 no . 1_655
H4C N5 3.0022 no . 4_554
H4C H2A 3.5590 no . 3_566
H4C H3A 3.5895 no . 2_646
H4C H5A 3.1518 no . 2_646
H5A F2 3.2005 no . 1_655
H5A F5 2.7838 no . 4_665
H5A F6 3.2136 no . 2_556
H5A N3 3.3952 no . 3_667
H5A N4 3.3974 no . 3_667
H5A C2 3.5731 no . 4_565
H5A H2B 2.9492 no . 4_565
H5A H3A 3.1028 no . 4_565
H5A H4C 3.1518 no . 2_656
H5B F3 3.0347 no . 3_567
H5B F6 3.4789 no . 3_567
H5B N3 3.4005 no . 3_667
H5B N5 3.5816 no . 3_567
H5B C2 3.5750 no . 4_565
H5B C3 3.1595 no . 4_565
H5B H2A 3.5946 no . 4_565
H5B H2B 3.3726 no . 4_565
H5B H3A 2.7238 no . 4_565
H5B H3B 2.9513 no . 4_565
H5C F1 3.5470 no . .
H5C F4 2.8986 no . 2_556
H5C F6 3.3345 no . 2_556
H5C N5 3.3281 no . 3_567
H5C C2 2.9478 no . 4_565
H5C C3 3.2751 no . 4_565
H5C H2A 2.7079 no . 4_565
H5C H2B 2.6240 no . 4_565
H5C H3A 3.1598 no . 4_565
H5C H3B 3.1923 no . 4_565
H5C H4A 3.0766 no . 2_556

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 954512'
