# 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
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# 
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#  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_xrf24062013b

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H16 N2 O'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C22 H16 N2 O'
_chemical_formula_iupac          ?
_chemical_formula_weight         324.37
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

_cell_length_a                   6.182(4)
_cell_length_b                   28.795(17)
_cell_length_c                   9.743(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.277(10)
_cell_angle_gamma                90
_cell_volume                     1664.8(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1860
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      25.4
_cell_special_details            
;
;

_exptl_crystal_description       ' Platelet'
_exptl_crystal_colour            ' Colorless'

_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.040
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             680
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.9747
_exptl_absorpt_correction_T_max  0.9968

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      293(2)
_diffrn_source_power             0.0
_diffrn_source_voltage           50.0
_diffrn_source_current           0.6
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   MicroMax003_Mo
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_specimen_support Loop
_diffrn_detector                 CCD
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       'profile data from ω-scans'

_diffrn_reflns_number            12951
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         25.38
_reflns_number_total             3029
_reflns_number_gt                2154
_reflns_threshold_expression     >2sigma(I)
_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.38
_diffrn_measured_fraction_theta_full 0.989

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  "PLATON (Spek, 2003)'"

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

# 8. REFINEMENT DATA

_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)+(0.1172P)²+0.0055P] where P=(Fo²+2Fc²)/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         3029
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_ref         0.2328
_refine_ls_wR_factor_gt          0.1946
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         0.242
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.067


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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O Uani -0.46634 0.15040 0.09209 1.000 0.0929 . .
N1 N Uani 0.28781 0.02502 0.07548 1.000 0.0610 . .
N2 N Uani 0.22630 -0.01276 0.33049 1.000 0.0520 . .
C1 C Uani 0.48218 -0.09157 0.45662 1.000 0.0619 . .
C2 C Uani 0.61651 -0.12789 0.52373 1.000 0.0671 . .
C3 C Uani 0.79932 -0.14236 0.48030 1.000 0.0602 . .
C4 C Uani 0.84548 -0.11859 0.36790 1.000 0.0603 . .
C5 C Uani 0.71225 -0.08209 0.30043 1.000 0.0581 . .
C6 C Uani 0.52667 -0.06786 0.34392 1.000 0.0485 . .
C7 C Uani 0.37960 -0.02915 0.27196 1.000 0.0483 . .
C8 C Uani 0.40332 -0.01036 0.14301 1.000 0.0614 . .
C9 C Uani 0.13402 0.04351 0.13770 1.000 0.0473 . .
C10 C Uani 0.00949 0.08239 0.07325 1.000 0.0519 . .
C11 C Uani -0.15230 0.10095 0.12902 1.000 0.0503 . .
C12 C Uani -0.19412 0.07959 0.24985 1.000 0.0593 . .
C13 C Uani -0.07027 0.04254 0.31622 1.000 0.0587 . .
C14 C Uani 0.09922 0.02382 0.26187 1.000 0.0477 . .
C15 C Uani -0.29118 0.14176 0.06350 1.000 0.0572 . .
C16 C Uani -0.21568 0.17231 -0.03846 1.000 0.0511 . .
C17 C Uani 0.00446 0.18769 -0.01172 1.000 0.0576 . .
C18 C Uani 0.06262 0.21854 -0.10281 1.000 0.0695 . .
C19 C Uani -0.09609 0.23344 -0.22415 1.000 0.0740 . .
C20 C Uani -0.31298 0.21739 -0.25394 1.000 0.0788 . .
C21 C Uani -0.37486 0.18757 -0.16149 1.000 0.0662 . .
C22 C Uani 0.94602 -0.18253 0.55229 1.000 0.0813 . .
H1 H Uiso 0.35903 -0.08284 0.48782 1.000 0.0742 . .
H2 H Uiso 0.58291 -0.14288 0.59978 1.000 0.0806 . .
H4 H Uiso 0.96898 -0.12741 0.33721 1.000 0.0724 . .
H5 H Uiso 0.74705 -0.06688 0.22512 1.000 0.0697 . .
H8 H Uiso 0.50812 -0.02403 0.10332 1.000 0.0737 . .
H10 H Uiso 0.03659 0.09562 -0.00743 1.000 0.0623 . .
H12 H Uiso -0.30883 0.09106 0.28495 1.000 0.0711 . .
H13 H Uiso -0.09792 0.02970 0.39725 1.000 0.0705 . .
H17 H Uiso 0.11368 0.17706 0.06851 1.000 0.0692 . .
H18 H Uiso 0.20987 0.22942 -0.08242 1.000 0.0834 . .
H19 H Uiso -0.05626 0.25432 -0.28573 1.000 0.0887 . .
H20 H Uiso -0.41912 0.22676 -0.33736 1.000 0.0946 . .
H21 H Uiso -0.52345 0.17756 -0.18117 1.000 0.0794 . .
H22A H Uiso 1.06294 -0.18764 0.50668 1.000 0.1220 . .
H22B H Uiso 1.01244 -0.17537 0.65141 1.000 0.1220 . .
H22C H Uiso 0.85562 -0.21004 0.54437 1.000 0.1220 . .


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

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C15 1.2170 . . yes
N1 C8 1.3104 . . yes
N1 C9 1.3703 . . yes
N2 C7 1.3226 . . yes
N2 C14 1.3707 . . yes
C1 C2 1.3807 . . no
C1 C6 1.3845 . . no
C2 C3 1.3776 . . no
C3 C4 1.3872 . . no
C3 C22 1.5153 . . no
C4 C5 1.3825 . . no
C5 C6 1.3915 . . no
C6 C7 1.4842 . . no
C7 C8 1.4128 . . no
C9 C10 1.4034 . . no
C9 C14 1.4062 . . no
C10 C11 1.3733 . . no
C11 C12 1.4149 . . no
C11 C15 1.4895 . . no
C12 C13 1.3655 . . no
C13 C14 1.4071 . . no
C15 C16 1.4960 . . no
C16 C17 1.3847 . . no
C16 C21 1.3917 . . no
C17 C18 1.3729 . . no
C18 C19 1.3763 . . no
C19 C20 1.3701 . . no
C20 C21 1.3742 . . no
C1 H1 0.9300 . . no
C2 H2 0.9300 . . no
C4 H4 0.9300 . . no
C5 H5 0.9300 . . no
C8 H8 0.9300 . . no
C10 H10 0.9300 . . no
C12 H12 0.9300 . . no
C13 H13 0.9300 . . no
C17 H17 0.9300 . . no
C18 H18 0.9300 . . no
C19 H19 0.9300 . . no
C20 H20 0.9300 . . no
C21 H21 0.9300 . . no
C22 H22A 0.9600 . . no
C22 H22B 0.9600 . . no
C22 H22C 0.9600 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 N1 C9 115.34 . . . yes
C7 N2 C14 116.49 . . . yes
C2 C1 C6 121.48 . . . no
C1 C2 C3 121.33 . . . no
C2 C3 C4 117.47 . . . no
C2 C3 C22 121.66 . . . no
C4 C3 C22 120.88 . . . no
C3 C4 C5 121.57 . . . no
C4 C5 C6 120.74 . . . no
C1 C6 C5 117.41 . . . no
C1 C6 C7 120.89 . . . no
C5 C6 C7 121.70 . . . no
N2 C7 C6 118.84 . . . yes
N2 C7 C8 120.81 . . . yes
C6 C7 C8 120.35 . . . no
N1 C8 C7 124.51 . . . yes
N1 C9 C10 118.27 . . . yes
N1 C9 C14 121.09 . . . yes
C10 C9 C14 120.64 . . . no
C9 C10 C11 120.16 . . . no
C10 C11 C12 118.89 . . . no
C10 C11 C15 122.26 . . . no
C12 C11 C15 118.81 . . . no
C11 C12 C13 121.65 . . . no
C12 C13 C14 119.93 . . . no
N2 C14 C9 121.63 . . . yes
N2 C14 C13 119.76 . . . yes
C9 C14 C13 118.61 . . . no
O1 C15 C11 120.40 . . . yes
O1 C15 C16 119.68 . . . yes
C11 C15 C16 119.92 . . . no
C15 C16 C17 122.43 . . . no
C15 C16 C21 118.73 . . . no
C17 C16 C21 118.78 . . . no
C16 C17 C18 120.47 . . . no
C17 C18 C19 120.27 . . . no
C18 C19 C20 119.78 . . . no
C19 C20 C21 120.50 . . . no
C16 C21 C20 120.15 . . . no
C2 C1 H1 119.00 . . . no
C6 C1 H1 119.00 . . . no
C1 C2 H2 119.00 . . . no
C3 C2 H2 119.00 . . . no
C3 C4 H4 119.00 . . . no
C5 C4 H4 119.00 . . . no
C4 C5 H5 120.00 . . . no
C6 C5 H5 120.00 . . . no
N1 C8 H8 118.00 . . . no
C7 C8 H8 118.00 . . . no
C9 C10 H10 120.00 . . . no
C11 C10 H10 120.00 . . . no
C11 C12 H12 119.00 . . . no
C13 C12 H12 119.00 . . . no
C12 C13 H13 120.00 . . . no
C14 C13 H13 120.00 . . . no
C16 C17 H17 120.00 . . . no
C18 C17 H17 120.00 . . . no
C17 C18 H18 120.00 . . . no
C19 C18 H18 120.00 . . . no
C18 C19 H19 120.00 . . . no
C20 C19 H19 120.00 . . . no
C19 C20 H20 120.00 . . . no
C21 C20 H20 120.00 . . . no
C16 C21 H21 120.00 . . . no
C20 C21 H21 120.00 . . . no
C3 C22 H22A 109.00 . . . no
C3 C22 H22B 109.00 . . . no
C3 C22 H22C 109.00 . . . no
H22A C22 H22B 109.00 . . . no
H22A C22 H22C 109.00 . . . no
H22B C22 H22C 109.00 . . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 C8 C7 -0.71 . . . . no
C8 N1 C9 C10 178.07 . . . . no
C8 N1 C9 C14 -2.72 . . . . no
C14 N2 C7 C8 -1.91 . . . . no
C7 N2 C14 C13 178.76 . . . . no
C14 N2 C7 C6 178.24 . . . . no
C7 N2 C14 C9 -1.46 . . . . no
C6 C1 C2 C3 -0.67 . . . . no
C2 C1 C6 C7 179.45 . . . . no
C2 C1 C6 C5 0.13 . . . . no
C1 C2 C3 C22 -179.29 . . . . no
C1 C2 C3 C4 0.96 . . . . no
C2 C3 C4 C5 -0.75 . . . . no
C22 C3 C4 C5 179.50 . . . . no
C3 C4 C5 C6 0.24 . . . . no
C4 C5 C6 C1 0.08 . . . . no
C4 C5 C6 C7 -179.24 . . . . no
C1 C6 C7 N2 10.43 . . . . no
C1 C6 C7 C8 -169.42 . . . . no
C5 C6 C7 N2 -170.27 . . . . no
C5 C6 C7 C8 9.88 . . . . no
C6 C7 C8 N1 -176.95 . . . . no
N2 C7 C8 N1 3.20 . . . . no
C14 C9 C10 C11 -1.65 . . . . no
N1 C9 C10 C11 177.57 . . . . no
C10 C9 C14 N2 -176.83 . . . . no
C10 C9 C14 C13 2.95 . . . . no
N1 C9 C14 N2 3.97 . . . . no
N1 C9 C14 C13 -176.24 . . . . no
C9 C10 C11 C12 -1.44 . . . . no
C9 C10 C11 C15 -179.14 . . . . no
C15 C11 C12 C13 -178.92 . . . . no
C10 C11 C12 C13 3.31 . . . . no
C12 C11 C15 O1 -15.77 . . . . no
C12 C11 C15 C16 164.42 . . . . no
C10 C11 C15 O1 161.93 . . . . no
C10 C11 C15 C16 -17.88 . . . . no
C11 C12 C13 C14 -1.99 . . . . no
C12 C13 C14 C9 -1.13 . . . . no
C12 C13 C14 N2 178.66 . . . . no
O1 C15 C16 C17 134.79 . . . . no
O1 C15 C16 C21 -42.12 . . . . no
C11 C15 C16 C17 -45.40 . . . . no
C11 C15 C16 C21 137.68 . . . . no
C15 C16 C17 C18 -174.95 . . . . no
C21 C16 C17 C18 1.96 . . . . no
C15 C16 C21 C20 176.97 . . . . no
C17 C16 C21 C20 -0.06 . . . . no
C16 C17 C18 C19 -1.98 . . . . no
C17 C18 C19 C20 0.05 . . . . no
C18 C19 C20 C21 1.87 . . . . no
C19 C20 C21 C16 -1.86 . . . . no

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O1 C17 3.3203 . 1_455 no
O1 H12 2.5200 . . no
O1 H17 2.6500 . 1_455 no
O1 H21 2.7000 . . no
N1 N2 2.8337 . . no
N1 C8 3.2611 . 3_655 no
N2 N1 2.8337 . . no
N1 H8 2.4200 . 3_655 no
N2 H1 2.5300 . . no
C3 C12 3.5411 . 3_656 no
C8 C10 3.4985 . 3_555 no
C8 C8 3.3790 . 3_655 no
C8 C13 3.5609 . 1_655 no
C8 C12 3.5401 . 1_655 no
C8 N1 3.2611 . 3_655 no
C10 C8 3.4985 . 3_555 no
C10 C17 3.1411 . . no
C12 C3 3.5411 . 3_656 no
C12 C8 3.5401 . 1_455 no
C13 C8 3.5609 . 1_455 no
C17 C10 3.1411 . . no
C17 O1 3.3203 . 1_655 no
C1 H12 3.0000 . 3_556 no
C4 H21 2.8500 . 3_555 no
C5 H21 3.0800 . 3_555 no
C5 H8 2.5900 . . no
C8 H8 2.7900 . 3_655 no
C8 H5 2.6200 . . no
C10 H17 2.8000 . . no
C11 H22B 2.9800 . 3_656 no
C11 H17 2.9000 . . no
C12 H22B 3.0300 . 3_656 no
C12 H1 3.0100 . 3_556 no
C15 H22B 2.9900 . 3_656 no
C16 H10 2.6700 . . no
C17 H10 2.6600 . . no
C17 H20 2.9500 . 4_555 no
C18 H20 3.0000 . 4_555 no
C20 H22C 2.9800 . 2_555 no
H1 N2 2.5300 . . no
H1 C12 3.0100 . 3_556 no
H1 H12 2.3300 . 3_556 no
H4 H22A 2.3500 . . no
H5 C8 2.6200 . . no
H5 H8 2.0300 . . no
H8 C5 2.5900 . . no
H8 H5 2.0300 . . no
H8 N1 2.4200 . 3_655 no
H8 C8 2.7900 . 3_655 no
H8 H8 2.4200 . 3_655 no
H10 C16 2.6700 . . no
H10 C17 2.6600 . . no
H10 H17 2.4600 . . no
H12 O1 2.5200 . . no
H12 C1 3.0000 . 3_556 no
H12 H1 2.3300 . 3_556 no
H17 O1 2.6500 . 1_655 no
H17 C10 2.8000 . . no
H17 C11 2.9000 . . no
H17 H10 2.4600 . . no
H20 C17 2.9500 . 4_454 no
H20 C18 3.0000 . 4_454 no
H21 O1 2.7000 . . no
H21 C4 2.8500 . 3_555 no
H21 C5 3.0800 . 3_555 no
H22A H4 2.3500 . . no
H22B C11 2.9800 . 3_656 no
H22B C12 3.0300 . 3_656 no
H22B C15 2.9900 . 3_656 no
H22C C20 2.9800 . 2_545 no

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
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C1 H1 N2 0.9300 2.5300 2.8413 100.00 . yes
C8 H8 N1 0.9300 2.4200 3.2611 150.00 3_655 yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===END
_database_code_depnum_ccdc_archive 'CCDC 975936'
