# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_CUTHA_publ
#TrackingRef 'final.cif'


_pd_block_id                     2012-07-04T17:31|CUTHA|CUTHA|BRUKER_D8

_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2012-07-04T17:31
_audit_update_record             
; 2012-07-04T17:31 Initial CIF as created by GSAS2CIF
;

#=============================================================================
# 5. OVERALL REFINEMENT & COMPUTING DETAILS

_refine_special_details          
; ?
;
_pd_proc_ls_special_details      
; ?
;

# The following items are used to identify the programs used.
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_ls_weighting_scheme      ?
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_number_constraints    ?

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?

#==============================================================================
# 6. SAMPLE PREPARATION DATA

# (In the unusual case where multiple samples are used in a single
# Rietveld study, this information should be moved into the phase
# blocks)

# The following three fields describe the preparation of the material.
# The cooling rate is in K/min. The pressure at which the sample was
# prepared is in kPa. The temperature of preparation is in K.

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

_pd_char_colour                  ? # use ICDD colour descriptions
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     6
_refine_ls_goodness_of_fit_all   8.47
_refine_ls_number_restraints     0
_refine_ls_matrix_type           full
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    293

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

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

# 8. Phase information from GSAS

_pd_phase_name                   
'from C:/Documents and Settings/Sanjoy Dey/Desktop/piyal da/last gs'
_cell_length_a                   12.528(8)
_cell_length_b                   12.424(5)
_cell_length_c                   10.381(10)
_cell_angle_alpha                97.25(6)
_cell_angle_beta                 113.87(7)
_cell_angle_gamma                62.167(25)
_cell_volume                     1302.8(14)
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
-1 -x,-y,-z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Cu Cu1 0.06825 0.23402 0.75448 1.0 Uiso 0.04 2
C C2 0.02616 0.07495 0.31219 1.0 Uiso 0.04 2
C C3 0.03961 0.12396 0.44827 1.0 Uiso 0.04 2
C C4 -0.06952 0.03885 0.2462 1.0 Uiso 0.04 2
C C5 -0.04441 0.13479 0.51236 1.0 Uiso 0.04 2
C C6 -0.15752 0.04778 0.30707 1.0 Uiso 0.04 2
C C7 -0.14522 0.09399 0.43487 1.0 Uiso 0.04 2
C C8 0.11239 0.06261 0.24217 1.0 Uiso 0.04 2
C C9 0.21476 0.10305 0.31806 1.0 Uiso 0.04 2
C C10 0.13902 0.16157 0.51713 1.0 Uiso 0.04 2
C C11 0.22739 0.15048 0.4499 1.0 Uiso 0.04 2
C C12 0.29859 0.09296 0.25546 1.0 Uiso 0.04 2
C C13 0.3947 0.13003 0.32412 1.0 Uiso 0.04 2
C C14 0.32394 0.18761 0.51852 1.0 Uiso 0.04 2
C C15 0.40729 0.17729 0.45548 1.0 Uiso 0.04 2
O O16 0.10337 0.02182 0.12807 1.0 Uiso 0.04 2
O O17 -0.07919 -0.00679 0.11833 1.0 Uiso 0.04 2
O O18 -0.04437 0.17589 0.63086 1.0 Uiso 0.04 2
O O19 0.15785 0.20519 0.63549 1.0 Uiso 0.04 2
C C20 0.09739 0.34415 1.0607 1.0 Uiso 0.04 2
C C21 0.11034 0.39309 1.19676 1.0 Uiso 0.04 2
C C22 -0.00197 0.30644 0.99221 1.0 Uiso 0.04 2
C C23 0.02506 0.40356 1.26723 1.0 Uiso 0.04 2
C C24 -0.09004 0.31746 1.05986 1.0 Uiso 0.04 2
C C25 -0.07703 0.36475 1.19181 1.0 Uiso 0.04 2
C C26 0.18115 0.33341 0.99628 1.0 Uiso 0.04 2
C C27 0.28175 0.37448 1.07323 1.0 Uiso 0.04 2
C C28 0.20465 0.43091 1.26236 1.0 Uiso 0.04 2
C C29 0.29413 0.42089 1.20094 1.0 Uiso 0.04 2
C C30 -0.18671 0.28043 0.99154 1.0 Uiso 0.04 2
C C31 -0.26976 0.2907 1.05498 1.0 Uiso 0.04 2
C C32 -0.16057 0.37481 1.25481 1.0 Uiso 0.04 2
C C33 -0.25672 0.33783 1.18646 1.0 Uiso 0.04 2
O O34 -0.021 0.26279 0.87387 1.0 Uiso 0.04 2
O O35 0.18097 0.29214 0.8778 1.0 Uiso 0.04 2
O O36 0.21391 0.47646 1.39032 1.0 Uiso 0.04 2
O O37 0.03404 0.44379 1.38158 1.0 Uiso 0.04 2
O O38 0.3573 0.36044 1.00269 1.0 Uiso 0.04 2
O O39 -0.22078 0.10796 0.50525 1.0 Uiso 0.04 2
O O1W 0.5 -0.091 -0.038 1.0 Uiso 0.04 2
O O2W 0.46498 0.67479 0.29666 1.0 Uiso 0.04 2
H H43 -0.22168 0.02238 0.25982 1.0 Uiso 0.06 2
H H44 0.28978 0.06133 0.16772 1.0 Uiso 0.06 2
H H45 0.45073 0.12345 0.28277 1.0 Uiso 0.06 2
H H46 0.33302 0.21927 0.60627 1.0 Uiso 0.06 2
H H47 0.47198 0.20222 0.50161 1.0 Uiso 0.06 2
H H48 0.35868 0.44581 1.24825 1.0 Uiso 0.06 2
H H49 -0.19606 0.24886 0.90372 1.0 Uiso 0.06 2
H H50 -0.33453 0.26583 1.00906 1.0 Uiso 0.06 2
H H51 -0.15149 0.40633 1.34263 1.0 Uiso 0.06 2
H H52 -0.31254 0.34438 1.22809 1.0 Uiso 0.06 2
H H53 -0.01823 -0.00045 0.11237 1.0 Uiso 0.06 2
H H54 0.15372 0.46889 1.39655 1.0 Uiso 0.06 2
H H55 0.32283 0.33076 0.93163 1.0 Uiso 0.06 2
H H56 -0.186 0.13743 0.57648 1.0 Uiso 0.06 2
H H59 0.52372 -0.06607 -0.08767 1.0 Uiso 0.06 2
H H60 0.50875 -0.15849 -0.08767 1.0 Uiso 0.06 2
H H61 0.4548 0.62386 0.26544 1.0 Uiso 0.06 2
H H62 0.52895 0.65174 0.38824 1.0 Uiso 0.06 2

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C28 H18 Cu O12'
_chemical_formula_weight         609.99
_cell_formula_units_Z            2

# MOLECULAR GEOMETRY

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
Cu1 O18 1.8469 . . yes
Cu1 O19 1.8839 . . yes
Cu1 O34 1.8843 . . yes
Cu1 O35 1.8467 . . yes
O16 C8 1.2109 . . yes
O17 C4 1.3573 . . yes
O18 C5 1.2709 . . yes
O19 C10 1.2553 . . yes
O34 C22 1.2552 . . yes
O35 C26 1.2710 . . yes
O36 C28 1.3583 . . yes
O37 C23 1.2109 . . yes
O38 C27 1.3554 . . yes
O39 C7 1.3544 . . yes
O17 H53 0.8300 . . no
O36 H54 0.8300 . . no
O38 H55 0.8300 . . no
O39 H56 0.8300 . . no
O1W H59 0.8400 . . no
O1W H60 0.9100 . . no
O2W H62 0.9300 . . no
O2W H61 0.7200 . . no
C2 C8 1.4736 . . no
C2 C4 1.3664 . . no
C2 C3 1.4425 . . no
C3 C5 1.4074 . . no
C3 C10 1.4209 . . no
C4 C6 1.4349 . . no
C5 C7 1.4737 . . no
C6 C7 1.3559 . . no
C8 C9 1.4839 . . no
C9 C12 1.3964 . . no
C9 C11 1.3977 . . no
C10 C11 1.4800 . . no
C11 C14 1.3871 . . no
C12 C13 1.3821 . . no
C13 C15 1.3927 . . no
C14 C15 1.3935 . . no
C20 C26 1.4074 . . no
C20 C22 1.4208 . . no
C20 C21 1.4425 . . no
C21 C23 1.4739 . . no
C21 C28 1.3664 . . no
C22 C24 1.4802 . . no
C23 C25 1.4668 . . no
C24 C25 1.3977 . . no
C24 C30 1.3871 . . no
C25 C32 1.3964 . . no
C26 C27 1.4730 . . no
C27 C29 1.3558 . . no
C28 C29 1.4515 . . no
C30 C31 1.3935 . . no
C31 C33 1.3927 . . no
C32 C33 1.3814 . . no
C6 H43 0.9300 . . no
C12 H44 0.9300 . . no
C13 H45 0.9300 . . no
C14 H46 0.9300 . . no
C15 H47 0.9300 . . no
C29 H48 0.9300 . . no
C30 H49 0.9300 . . no
C31 H50 0.9300 . . no
C32 H51 0.9300 . . no
C33 H52 0.9300 . . 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
O18 Cu1 O19 92.89 . . . yes
O18 Cu1 O34 87.23 . . . yes
O18 Cu1 O35 179.88 . . . yes
O19 Cu1 O34 179.86 . . . yes
O19 Cu1 O35 87.00 . . . yes
O34 Cu1 O35 92.89 . . . yes
Cu1 O18 C5 126.23 . . . yes
Cu1 O19 C10 129.45 . . . yes
Cu1 O34 C22 129.44 . . . yes
Cu1 O35 C26 126.25 . . . yes
C4 O17 H53 98.00 . . . no
C28 O36 H54 98.00 . . . no
C27 O38 H55 99.00 . . . no
C7 O39 H56 99.00 . . . no
H59 O1W H60 91.00 . . . no
H61 O2W H62 110.00 . . . no
C3 C2 C4 118.96 . . . no
C3 C2 C8 122.05 . . . no
C4 C2 C8 119.00 . . . no
C2 C3 C10 119.08 . . . no
C2 C3 C5 120.72 . . . no
C5 C3 C10 120.20 . . . no
C2 C4 C6 122.51 . . . no
O17 C4 C6 120.21 . . . yes
O17 C4 C2 117.28 . . . yes
O18 C5 C3 127.78 . . . yes
C3 C5 C7 117.24 . . . no
O18 C5 C7 114.98 . . . yes
C4 C6 C7 118.65 . . . no
C5 C7 C6 121.92 . . . no
O39 C7 C5 112.73 . . . yes
O39 C7 C6 125.35 . . . yes
O16 C8 C2 123.48 . . . yes
O16 C8 C9 119.56 . . . yes
C2 C8 C9 116.97 . . . no
C11 C9 C12 120.39 . . . no
C8 C9 C11 120.77 . . . no
C8 C9 C12 118.84 . . . no
O19 C10 C11 116.22 . . . yes
O19 C10 C3 123.45 . . . yes
C3 C10 C11 120.33 . . . no
C10 C11 C14 119.62 . . . no
C9 C11 C14 119.57 . . . no
C9 C11 C10 120.81 . . . no
C9 C12 C13 119.89 . . . no
C12 C13 C15 119.72 . . . no
C11 C14 C15 119.75 . . . no
C13 C15 C14 120.67 . . . no
C21 C20 C22 118.68 . . . no
C22 C20 C26 120.23 . . . no
C21 C20 C26 121.09 . . . no
C20 C21 C28 118.95 . . . no
C23 C21 C28 118.97 . . . no
C20 C21 C23 122.07 . . . no
O34 C22 C24 116.23 . . . yes
O34 C22 C20 123.44 . . . yes
C20 C22 C24 120.32 . . . no
O37 C23 C21 123.50 . . . yes
C21 C23 C25 117.29 . . . no
O37 C23 C25 119.20 . . . yes
C25 C24 C30 119.55 . . . no
C22 C24 C30 119.63 . . . no
C22 C24 C25 120.82 . . . no
C23 C25 C24 120.80 . . . no
C23 C25 C32 118.79 . . . no
C24 C25 C32 120.41 . . . no
C20 C26 C27 117.28 . . . no
O35 C26 C27 114.97 . . . yes
O35 C26 C20 127.75 . . . yes
O38 C27 C29 125.30 . . . yes
O38 C27 C26 112.81 . . . yes
C26 C27 C29 121.89 . . . no
O36 C28 C21 117.28 . . . yes
C21 C28 C29 122.09 . . . no
O36 C28 C29 120.62 . . . yes
C27 C29 C28 118.69 . . . no
C24 C30 C31 119.76 . . . no
C30 C31 C33 120.65 . . . no
C25 C32 C33 119.87 . . . no
C31 C33 C32 119.75 . . . no
C7 C6 H43 121.00 . . . no
C4 C6 H43 121.00 . . . no
C9 C12 H44 120.00 . . . no
C13 C12 H44 120.00 . . . no
C12 C13 H45 120.00 . . . no
C15 C13 H45 120.00 . . . no
C11 C14 H46 120.00 . . . no
C15 C14 H46 120.00 . . . no
C14 C15 H47 120.00 . . . no
C13 C15 H47 120.00 . . . no
C27 C29 H48 121.00 . . . no
C28 C29 H48 121.00 . . . no
C24 C30 H49 120.00 . . . no
C31 C30 H49 120.00 . . . no
C33 C31 H50 120.00 . . . no
C30 C31 H50 120.00 . . . no
C25 C32 H51 120.00 . . . no
C33 C32 H51 120.00 . . . no
C32 C33 H52 120.00 . . . no
C31 C33 H52 120.00 . . . 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
O19 Cu1 O18 C5 0.08 . . . . no
O34 Cu1 O18 C5 -179.85 . . . . no
O18 Cu1 O19 C10 -0.08 . . . . no
O35 Cu1 O19 C10 179.94 . . . . no
O18 Cu1 O34 C22 -179.85 . . . . no
O35 Cu1 O34 C22 0.13 . . . . no
O19 Cu1 O35 C26 179.85 . . . . no
O34 Cu1 O35 C26 -0.21 . . . . no
Cu1 O18 C5 C3 0.00 . . . . no
Cu1 O18 C5 C7 179.90 . . . . no
Cu1 O19 C10 C3 0.00 . . . . no
Cu1 O19 C10 C11 -180.00 . . . . no
Cu1 O34 C22 C24 -180.00 . . . . no
Cu1 O34 C22 C20 0.00 . . . . no
Cu1 O35 C26 C27 -179.71 . . . . no
Cu1 O35 C26 C20 0.19 . . . . no
C4 C2 C3 C5 -0.11 . . . . no
C8 C2 C4 O17 -0.02 . . . . no
C8 C2 C3 C10 0.00 . . . . no
C4 C2 C3 C10 180.00 . . . . no
C3 C2 C4 C6 0.00 . . . . no
C3 C2 C8 C9 0.00 . . . . no
C3 C2 C8 O16 180.00 . . . . no
C8 C2 C4 C6 -180.00 . . . . no
C8 C2 C3 C5 179.90 . . . . no
C4 C2 C8 O16 -0.02 . . . . no
C3 C2 C4 O17 180.00 . . . . no
C4 C2 C8 C9 -180.00 . . . . no
C2 C3 C10 C11 0.00 . . . . no
C10 C3 C5 O18 -0.10 . . . . no
C10 C3 C5 C7 180.00 . . . . no
C2 C3 C10 O19 180.00 . . . . no
C2 C3 C5 C7 0.10 . . . . no
C5 C3 C10 O19 0.10 . . . . no
C5 C3 C10 C11 -179.90 . . . . no
C2 C3 C5 O18 -180.00 . . . . no
C2 C4 C6 C7 0.09 . . . . no
O17 C4 C6 C7 -179.90 . . . . no
O18 C5 C7 O39 0.00 . . . . no
O18 C5 C7 C6 -179.91 . . . . no
C3 C5 C7 O39 179.91 . . . . no
C3 C5 C7 C6 0.00 . . . . no
C4 C6 C7 O39 -180.00 . . . . no
C4 C6 C7 C5 -0.09 . . . . no
O16 C8 C9 C12 0.00 . . . . no
C2 C8 C9 C11 0.00 . . . . no
O16 C8 C9 C11 -180.00 . . . . no
C2 C8 C9 C12 -180.00 . . . . no
C8 C9 C12 C13 -180.00 . . . . no
C8 C9 C11 C10 0.00 . . . . no
C11 C9 C12 C13 0.00 . . . . no
C12 C9 C11 C10 180.00 . . . . no
C12 C9 C11 C14 0.00 . . . . no
C8 C9 C11 C14 -180.00 . . . . no
C3 C10 C11 C14 -180.00 . . . . no
O19 C10 C11 C9 -180.00 . . . . no
O19 C10 C11 C14 0.00 . . . . no
C3 C10 C11 C9 0.00 . . . . no
C10 C11 C14 C15 -179.98 . . . . no
C9 C11 C14 C15 0.00 . . . . no
C9 C12 C13 C15 0.00 . . . . no
C12 C13 C15 C14 0.02 . . . . no
C11 C14 C15 C13 0.03 . . . . no
C21 C20 C22 O34 180.00 . . . . no
C26 C20 C21 C23 -179.09 . . . . no
C26 C20 C21 C28 0.90 . . . . no
C22 C20 C21 C23 0.81 . . . . no
C22 C20 C21 C28 -179.20 . . . . no
C21 C20 C26 C27 -0.20 . . . . no
C22 C20 C26 O35 0.00 . . . . no
C22 C20 C26 C27 179.90 . . . . no
C21 C20 C22 C24 0.00 . . . . no
C26 C20 C22 O34 -0.10 . . . . no
C26 C20 C22 C24 179.90 . . . . no
C21 C20 C26 O35 179.90 . . . . no
C20 C21 C23 O37 179.70 . . . . no
C28 C21 C23 C25 178.55 . . . . no
C23 C21 C28 O36 0.00 . . . . no
C23 C21 C28 C29 178.59 . . . . no
C20 C21 C23 C25 -1.46 . . . . no
C28 C21 C23 O37 -0.30 . . . . no
C20 C21 C28 O36 -180.00 . . . . no
C20 C21 C28 C29 -1.40 . . . . no
O34 C22 C24 C25 179.90 . . . . no
C20 C22 C24 C30 179.89 . . . . no
C20 C22 C24 C25 -0.10 . . . . no
O34 C22 C24 C30 -0.10 . . . . no
O37 C23 C25 C32 -0.35 . . . . no
O37 C23 C25 C24 -179.77 . . . . no
C21 C23 C25 C24 1.34 . . . . no
C21 C23 C25 C32 -179.25 . . . . no
C22 C24 C25 C23 -0.60 . . . . no
C30 C24 C25 C32 0.00 . . . . no
C22 C24 C30 C31 -179.98 . . . . no
C25 C24 C30 C31 -0.02 . . . . no
C30 C24 C25 C23 179.41 . . . . no
C22 C24 C25 C32 179.98 . . . . no
C24 C25 C32 C33 0.00 . . . . no
C23 C25 C32 C33 -179.41 . . . . no
O35 C26 C27 O38 -0.09 . . . . no
O35 C26 C27 C29 179.91 . . . . no
C20 C26 C27 O38 180.00 . . . . no
C20 C26 C27 C29 0.00 . . . . no
O38 C27 C29 C28 179.54 . . . . no
C26 C27 C29 C28 -0.46 . . . . no
O36 C28 C29 C27 179.75 . . . . no
C21 C28 C29 C27 1.20 . . . . no
C24 C30 C31 C33 0.00 . . . . no
C30 C31 C33 C32 0.00 . . . . no
C25 C32 C33 C31 0.00 . . . . no


# Powder diffraction data for histogram 1
#==============================================================================
# 9. INSTRUMENT CHARACTERIZATION

_exptl_special_details           
; ?
;

# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions   
; ?
;

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      293
_diffrn_source                   ?
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_measurement_device_type  ?
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector

_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
; ?
;

# The following two items identify the program(s) used (if appropriate).
_computing_data_collection       ?
_computing_data_reduction        ?

# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction     ?

# The following item is used for angular dispersive measurements only.

_diffrn_radiation_monochromator  ?

# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.

_pd_instr_dist_src/mono          ?
_pd_instr_dist_mono/spec         ?
_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/anal         ?
_pd_instr_dist_anal/detc         ?
_pd_instr_dist_spec/detc         ?

# 10. Specimen size and mounting information

# The next three fields give the specimen dimensions in mm. The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to
# equatorial plane

_pd_spec_size_equat              ? # parallel to
# scattering vector
# in transmission

_pd_spec_size_thick              ? # parallel to
# scattering vector
# in reflection

_pd_spec_mounting                
# This field should be
# used to give details of the
# container.
; ?
;

_pd_spec_mount_mode              ? # options are 'reflection'
# or 'transmission'

_pd_spec_shape                   ? # options are 'cylinder'
# 'flat_sheet' or 'irregular'


loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Cu 2.0 0.000 0.000 13.3380 3.58280 7.16760 0.24700 5.61580 11.3966 1.67350
64.8126 1.19100 International_Tables_Vol_C
C 56.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500
51.6512 0.21560 International_Tables_Vol_C
O 24.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
H 36.0 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081
57.7997 0.00304 International_Tables_Vol_C
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.7
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           ?
_pd_proc_ls_prof_R_factor        0.0418
_pd_proc_ls_prof_wR_factor       0.0613
_pd_proc_ls_prof_wR_expected     0.0072
_refine_ls_R_Fsqd_factor         0.158539

_pd_proc_ls_background_function  
; GSAS Background function number 7 with 24 terms.
Linear interpolation
1: 32918.8 2: 32518.6 3: 24595.5 4: 21911.1
5: 19879.8 6: 20762.8 7: 19516.3 8: 18647.4
9: 16061.3 10: 24921.3 11: 22056.2 12: 14080.7
13: 15034.7 14: 14541.9 15: 14702.9 16: 15394.9
17: 14752.5 18: 15310.4 19: 12912.4 20: 12611.3
21: 12235.2 22: 11473.2 23: 11505.1 24: 11318.2
;

_exptl_absorpt_process_details   
; GSAS Absorption/surface roughness correction: function number 0
No correction is applied.
;
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_correction_T_max  1.00000
# Extinction correction
_gsas_exptl_extinct_corr_T_min   1.00000
_gsas_exptl_extinct_corr_T_max   1.00000
_pd_proc_ls_pref_orient_corr     
; March-Dollase
AXIS 1 Ratio= 0.99450 h= 0.000 k= 0.000 l= 1.000
Prefered orientation correction range: Min= -29.70537, Max= 30.23627
;

_pd_proc_ls_profile_function     
;
CW Profile function number 2 with 18 terms
Profile coefficients for Simpson's rule integration of pseudovoigt function
C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
#1(GU) = 4248.730 #2(GV) = -41.138 #3(GW) = 3.960
#4(LX) = 1.959 #5(LY) = 11.220 #6(trns) = -11.039
#7(asym) = -0.2677 #8(shft) = -0.1874 #9(GP) = 0.000
#10(stec)= 48.30 #11(ptec)= -1.74 #12(sfec)= 0.00
#13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000
#16(L12) = -0.089 #17(L13) = -0.136 #18(L23) = -0.031
Peak tails are ignored where the intensity is below 0.0100 times the peak
Aniso. broadening axis 0.0 0.0 1.0
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_info_datetime           2012-07-04T17:31:53
_pd_calc_method                  'Rietveld Refinement'

#---- raw/calc data loop -----
_pd_meas_2theta_range_min        5.0
_pd_meas_2theta_range_max        60.0
_pd_meas_2theta_range_inc        0.02
_pd_proc_2theta_range_min        5.0
_pd_proc_2theta_range_max        60.0
_pd_proc_2theta_range_inc        0.02

loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
38581.0 0.0000259 32918.80078 32919.10938
38327.0 0.0000261 32915.45313 32915.76172
38034.0 0.0000263 32912.10547 32912.41797
37931.0 0.0000264 32908.75391 32909.07031
37729.0 0.0000265 32905.40625 32905.72266
36985.0 0.0000270 32902.05859 32902.37891
37161.0 0.0000269 32898.71094 32899.03125
36635.0 0.0000273 32895.36328 32895.68750
36835.0 0.0000271 32892.01563 32892.34375
36068.0 0.0000277 32888.66406 32888.99609
35782.0 0.0000279 32885.31641 32885.64844
35918.0 0.0000278 32881.96875 32882.30469
35643.0 0.0000281 32878.62109 32878.96094
35538.0 0.0000281 32875.27344 32875.61719
34992.0 0.0000286 32871.92188 32872.26563
35223.0 0.0000284 32868.57422 32868.91797
34438.0 0.0000290 32865.22656 32858.69531
34589.0 0.0000289 32861.87891 32851.87500
34230.0 0.0000292 32858.53125 32848.45703
34164.0 0.0000293 32855.18359 32845.02734
33791.0 0.0000296 32851.83203 32841.60156
33826.0 0.0000296 32848.48438 32838.17578
33628.0 0.0000297 32845.13672 32834.74609
33508.0 0.0000298 32841.78906 32831.32031
33319.0 0.0000300 32838.44141 32827.89063
33506.0 0.0000298 32835.09375 32824.46484
33342.0 0.0000300 32831.74219 32821.02734
32789.0 0.0000305 32828.39453 32817.59375
32751.0 0.0000305 32825.04688 32814.16406
32680.0 0.0000306 32821.69922 32810.72656
32606.0 0.0000307 32818.35156 32807.29688
32387.0 0.0000309 32815.00000 32803.85547
32525.0 0.0000307 32811.65234 32800.41797
32011.0 0.0000312 32808.30469 32796.97656
32160.0 0.0000311 32804.95703 32793.53906
31667.0 0.0000316 32801.60938 32790.10156
31598.0 0.0000316 32798.26172 32786.65625
31890.0 0.0000314 32794.91016 32783.21484
31490.0 0.0000318 32791.56250 32779.76953
31464.0 0.0000318 32788.21484 32776.32422
31630.0 0.0000316 32784.86719 32772.87891
31323.0 0.0000319 32781.51953 32769.43750
31494.0 0.0000318 32778.16797 32765.98047
31150.0 0.0000321 32774.82031 32762.52930
31277.0 0.0000320 32771.47266 32759.08203
30931.0 0.0000323 32768.12500 32755.62500
30850.0 0.0000324 32764.77734 32752.17383
31080.0 0.0000322 32761.42773 32748.71875
30965.0 0.0000323 32758.08008 32745.25977
30788.0 0.0000325 32754.73047 32741.80273
30713.0 0.0000326 32751.38281 32738.34180
30788.0 0.0000325 32748.03516 32734.88086
30653.0 0.0000326 32744.68555 32731.41797
30414.0 0.0000329 32741.33789 32727.95313
30431.0 0.0000329 32737.99023 32724.48828
30509.0 0.0000328 32734.64063 32721.02148
30293.0 0.0000330 32731.29297 32717.55273
30527.0 0.0000328 32727.94531 32714.08203
30453.0 0.0000328 32724.59570 32710.60938
30420.0 0.0000329 32721.24805 32707.13672
30264.0 0.0000330 32717.90039 32703.66406
30371.0 0.0000329 32714.55078 32700.18359
30346.0 0.0000330 32711.20313 32696.70703
30388.0 0.0000329 32707.85352 32693.22461
30377.0 0.0000329 32704.50586 32689.74219
30287.0 0.0000330 32701.15820 32686.25781
30106.0 0.0000332 32697.80859 32682.77148
30107.0 0.0000332 32694.46094 32679.28516
29985.0 0.0000334 32691.11328 32675.79492
30105.0 0.0000332 32687.76367 32672.30273
30378.0 0.0000329 32684.41602 32668.80664
30523.0 0.0000328 32681.06836 32665.31445
30263.0 0.0000330 32677.71875 32661.81250
30279.0 0.0000330 32674.37109 32658.31445
30561.0 0.0000327 32671.02344 32654.81055
30462.0 0.0000328 32667.67383 32651.30664
30454.0 0.0000328 32664.32617 32647.80273
30498.0 0.0000328 32660.97656 32644.29102
30413.0 0.0000329 32657.62891 32640.77930
30684.0 0.0000326 32654.28125 32637.26563
30768.0 0.0000325 32650.93164 32633.74805
30847.0 0.0000324 32647.58398 32630.23047
30804.0 0.0000325 32644.23633 32626.71094
30689.0 0.0000326 32640.88672 32623.18555
30692.0 0.0000326 32637.53906 32619.65820
30624.0 0.0000327 32634.19141 32616.12891
30667.0 0.0000326 32630.84180 32612.59570
30704.0 0.0000326 32627.49414 32609.06055
30653.0 0.0000326 32624.14648 32605.52344
30742.0 0.0000325 32620.79688 32601.98633
30960.0 0.0000323 32617.44922 32598.43945
30899.0 0.0000324 32614.09961 32594.89063
31071.0 0.0000322 32610.75195 32591.34375
31156.0 0.0000321 32607.40430 32587.79102
31040.0 0.0000322 32604.05469 32584.23438
31176.0 0.0000321 32600.70703 32580.67383
31326.0 0.0000319 32597.35938 32577.11133
31494.0 0.0000318 32594.00977 32573.54492
31584.0 0.0000317 32590.66211 32569.97656
31748.0 0.0000315 32587.31445 32566.40234
31811.0 0.0000314 32583.96484 32562.82422
31569.0 0.0000317 32580.61719 32559.24414
31614.0 0.0000316 32577.26953 32555.66016
31912.0 0.0000313 32573.91992 32552.07031
32120.0 0.0000311 32570.57227 32548.48047
32312.0 0.0000309 32567.22266 32544.88086
32235.0 0.0000310 32563.87500 32541.28125
32135.0 0.0000311 32560.52734 32537.67578
32282.0 0.0000310 32557.17773 32534.06641
32423.0 0.0000308 32553.83008 32530.45117
32681.0 0.0000306 32550.48242 32526.83398
32683.0 0.0000306 32547.13281 32523.20898
32446.0 0.0000308 32543.78516 32519.58203
32467.0 0.0000308 32540.43750 32515.94922
32594.0 0.0000307 32537.08789 32512.30859
32662.0 0.0000306 32533.74023 32508.66602
32961.0 0.0000303 32530.39258 32505.01953
33033.0 0.0000303 32527.04297 32501.36719
32944.0 0.0000304 32523.69531 32497.70508
32999.0 0.0000303 32520.34570 32494.03906
33025.0 0.0000303 32486.89453 32460.26758
32956.0 0.0000303 32420.60547 32393.64844
33097.0 0.0000302 32354.31445 32327.02539
33296.0 0.0000300 32288.02539 32260.39258
33220.0 0.0000301 32221.73633 32193.75781
33168.0 0.0000301 32155.44531 32127.11328
33267.0 0.0000301 32089.15625 32060.46289
33272.0 0.0000301 32022.86523 31993.80664
33511.0 0.0000298 31956.57617 31927.14453
33513.0 0.0000298 31890.28516 31860.46875
33357.0 0.0000300 31823.99609 31793.79297
33457.0 0.0000299 31757.70508 31727.10547
33606.0 0.0000298 31691.41602 31660.41016
33443.0 0.0000299 31625.12500 31593.70898
33304.0 0.0000300 31558.83594 31527.00000
33220.0 0.0000301 31492.54492 31472.41016
33329.0 0.0000300 31426.25586 31413.04297
33323.0 0.0000300 31359.96680 31348.50000
33386.0 0.0000300 31293.67383 31284.33008
33558.0 0.0000298 31227.38477 31220.64258
33431.0 0.0000299 31161.09375 31157.55078
33501.0 0.0000298 31094.80469 31095.24414
33615.0 0.0000297 31028.51367 31033.96875
33746.0 0.0000296 30962.22461 30974.17969
33610.0 0.0000298 30895.93359 30916.85352
33700.0 0.0000297 30829.64453 30864.43555
33995.0 0.0000294 30763.35547 30823.03906
33430.0 0.0000299 30697.06445 30806.59180
33056.0 0.0000303 30630.77539 30841.98828
33135.0 0.0000302 30564.48438 30971.00195
32802.0 0.0000305 30498.19531 31241.02734
32809.0 0.0000305 30431.90234 31678.77930
32724.0 0.0000306 30365.61523 32252.96094
32782.0 0.0000305 30299.32227 32845.60547
32503.0 0.0000308 30233.03516 33258.16406
32438.0 0.0000308 30166.74414 33294.52734
32463.0 0.0000308 30100.45508 32909.15234
32184.0 0.0000311 30034.16406 32244.65625
32080.0 0.0000312 29967.87500 31510.74609
32143.0 0.0000311 29901.58398 30866.56445
32095.0 0.0000312 29835.29492 30382.70703
32131.0 0.0000311 29769.00391 30056.13672
32231.0 0.0000310 29702.71484 29846.03516
33131.0 0.0000302 29636.42383 29706.48438
33659.0 0.0000297 29570.13477 29603.45313
34138.0 0.0000293 29503.84375 29517.28125
33833.0 0.0000296 29437.55469 31443.31445
33549.0 0.0000298 29371.26367 32579.67969
33696.0 0.0000297 29304.97461 32872.70313
34332.0 0.0000291 29238.68359 33232.39063
34776.0 0.0000288 29172.39453 33674.90625
35450.0 0.0000282 29106.10352 34222.78516
37429.0 0.0000267 29039.81445 34910.25781
40335.0 0.0000248 28973.52344 35797.90625
42787.0 0.0000234 28907.23633 37012.73438
44912.0 0.0000223 28840.94336 38846.10938
48351.0 0.0000207 28774.65234 41958.14844
57361.0 0.0000174 28708.36328 47713.87500
72218.0 0.0000138 28642.07227 58562.10938
95684.0 0.0000105 28575.78320 78128.41406
124678.0 8.02e-6 28509.49219 110460.25781
156390.0 6.39e-6 28443.20313 157978.23438
196019.0 5.10e-6 28376.91211 218453.32813
237457.0 4.21e-6 28310.62500 282414.31250
297872.0 3.357e-6 28244.33203 332884.50000
354538.0 2.821e-6 28178.04492 349895.12500
363275.0 2.753e-6 28111.75195 322365.93750
320191.0 3.123e-6 28045.46484 259183.84375
218270.0 4.58e-6 27979.17188 183998.98438
116667.0 8.57e-6 27912.88477 119195.51563
60479.0 0.0000165 27846.59180 75593.42969
41680.0 0.0000240 27780.30469 52403.08203
37836.0 0.0000264 27714.01367 42792.77734
37013.0 0.0000270 27647.72461 39633.14844
36174.0 0.0000276 27581.43359 38432.94922
35633.0 0.0000281 27515.14453 37387.64844
35329.0 0.0000283 27448.85352 36182.22656
35119.0 0.0000285 27382.56445 34958.66016
34582.0 0.0000289 27316.27344 33852.43359
34261.0 0.0000292 27249.98438 32907.28516
33187.0 0.0000301 27183.69336 32112.66016
31984.0 0.0000313 27117.40234 31442.20508
30840.0 0.0000324 27051.11328 30870.53711
29759.0 0.0000336 26984.82227 30377.24219
28925.0 0.0000346 26918.53320 29946.58008
28051.0 0.0000356 26852.24219 29566.27539
27841.0 0.0000359 26785.95313 29226.49805
27666.0 0.0000361 26719.66211 28918.87305
27590.0 0.0000362 26653.37305 28635.46484
27459.0 0.0000364 26587.08203 28367.69531
27110.0 0.0000369 26520.79297 28105.23047
26985.0 0.0000371 26454.50195 27835.50195
26811.0 0.0000373 26388.21289 27544.58203
26853.0 0.0000372 26321.92188 27220.24805
26435.0 0.0000378 26255.63281 26857.11328
26279.0 0.0000381 26189.34180 26462.66797
26329.0 0.0000380 26123.05273 26062.41797
26349.0 0.0000380 26056.76172 25701.97656
26005.0 0.0000385 25990.47461 25439.00977
25976.0 0.0000385 25924.18164 25315.15430
25726.0 0.0000389 25857.89453 25325.80859
25807.0 0.0000387 25791.60156 25424.41406
25931.0 0.0000386 25725.31445 25553.53516
25631.0 0.0000390 25659.02148 25668.57422
25653.0 0.0000390 25592.73438 25744.50000
25541.0 0.0000392 25526.44141 25773.57031
25307.0 0.0000395 25460.15039 25760.00781
25352.0 0.0000394 25393.86328 25713.88281
25295.0 0.0000395 25327.57031 25646.11719
25277.0 0.0000396 25261.28320 25565.64453
24797.0 0.0000403 25194.99023 25478.50000
24686.0 0.0000405 25128.70313 25388.24805
24821.0 0.0000403 25062.41016 25296.72070
24460.0 0.0000409 24996.12305 25204.79688
24456.0 0.0000409 24929.83008 25112.83398
24299.0 0.0000412 24863.54297 25020.97852
24380.0 0.0000410 24797.25195 24929.25977
24119.0 0.0000415 24730.96289 24837.67188
23822.0 0.0000420 24664.67188 24746.18555
24053.0 0.0000416 24598.38281 24654.76172
24139.0 0.0000414 24574.01758 24605.27930
23786.0 0.0000420 24551.55859 24557.66211
23978.0 0.0000417 24529.09766 24509.94336
23749.0 0.0000421 24506.63867 24462.08008
23928.0 0.0000418 24484.17969 24414.00391
23844.0 0.0000419 24461.72070 24365.66211
23543.0 0.0000425 24439.25977 24316.99414
23721.0 0.0000422 24416.80078 24267.94727
23547.0 0.0000425 24394.33984 24218.46680
23401.0 0.0000427 24371.88086 24168.49805
23098.0 0.0000433 24349.42188 24125.11719
23334.0 0.0000429 24326.96094 24074.09180
23209.0 0.0000431 24304.50195 24025.99219
23267.0 0.0000430 24282.04297 23973.71094
23145.0 0.0000432 24259.58398 23920.75781
22973.0 0.0000435 24237.12305 23867.08594
22858.0 0.0000437 24214.66406 23812.70508
22859.0 0.0000437 24192.20508 23757.60156
22761.0 0.0000439 24169.74609 23701.80273
22824.0 0.0000438 24147.28516 23645.32617
22680.0 0.0000441 24124.82617 23588.23242
22871.0 0.0000437 24102.36719 23530.59180
22997.0 0.0000435 24079.90820 23472.49805
22620.0 0.0000442 24057.44727 23414.06641
22452.0 0.0000445 24034.98828 23355.45508
22737.0 0.0000440 24012.52930 23296.84180
22530.0 0.0000444 23990.07031 23238.43945
22359.0 0.0000447 23967.60938 23180.48828
22330.0 0.0000448 23945.15039 23123.26953
22433.0 0.0000446 23922.69141 23067.09570
22151.0 0.0000451 23900.23242 23012.28320
22188.0 0.0000451 23877.77148 22959.18164
22379.0 0.0000447 23855.31250 22908.16016
22374.0 0.0000447 23832.85352 22859.57422
22375.0 0.0000447 23810.39453 22813.77539
22216.0 0.0000450 23787.93359 22771.09180
22029.0 0.0000454 23765.47461 22731.81055
22193.0 0.0000451 23743.01563 22696.18750
22175.0 0.0000451 23720.55469 22664.40234
22214.0 0.0000450 23698.09570 22636.58398
22332.0 0.0000448 23675.63672 22612.76563
22509.0 0.0000444 23653.17773 22592.93750
22489.0 0.0000445 23630.71680 22576.98047
22569.0 0.0000443 23608.25781 22564.73633
22617.0 0.0000442 23585.79883 22555.96680
22737.0 0.0000440 23563.33984 22550.38086
22766.0 0.0000439 23540.87891 22547.66406
22782.0 0.0000439 23518.41992 22547.46289
22716.0 0.0000440 23495.95898 22549.40234
22608.0 0.0000442 23473.50000 22553.13281
22545.0 0.0000444 23451.04102 22558.27539
22306.0 0.0000448 23428.58203 22564.49414
22258.0 0.0000449 23406.12109 22571.46680
22272.0 0.0000449 23383.66211 22578.89063
22315.0 0.0000448 23361.20313 22586.51172
22330.0 0.0000448 23338.74414 22594.08789
22391.0 0.0000447 23316.28320 22601.42578
22418.0 0.0000446 23293.82422 22608.34570
22396.0 0.0000447 23271.36523 22610.99805
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11380.0 0.0000879 11379.18555 11141.84180
11509.0 0.0000869 11377.62207 11093.77832
11138.0 0.0000898 11376.05762 11047.25488
11272.0 0.0000887 11374.49414 11002.56348
11270.0 0.0000887 11372.93066 10960.48340
11291.0 0.0000886 11371.36719 10920.91016
11319.0 0.0000883 11369.80273 10883.97266
11330.0 0.0000883 11368.23926 10850.78711
11282.0 0.0000886 11366.67578 10819.74219
11025.0 0.0000907 11365.11230 10791.77637
11193.0 0.0000893 11363.54785 10767.10742
11359.0 0.0000880 11361.98438 10744.24805
11323.0 0.0000883 11360.42090 10726.26953
11178.0 0.0000895 11358.85742 10711.74512
11188.0 0.0000894 11357.29297 10700.68652
11196.0 0.0000893 11355.72949 10693.03027
11065.0 0.0000904 11354.16602 10688.78809
11355.0 0.0000881 11352.60254 10687.88867
11461.0 0.0000873 11351.03809 10690.16895
11316.0 0.0000884 11349.47461 10696.16504
11234.0 0.0000890 11347.91113 10704.49707
11317.0 0.0000884 11346.34766 10715.61621
11537.0 0.0000867 11344.78320 10729.34180
11349.0 0.0000881 11343.21973 10745.47559
11210.0 0.0000892 11341.65625 10763.82031
11180.0 0.0000894 11340.09180 10784.17578
11345.0 0.0000881 11338.52832 10806.30371
11168.0 0.0000895 11336.96484 10829.98730
11244.0 0.0000889 11335.40137 10855.03223
11291.0 0.0000886 11333.83789 10881.21582
11296.0 0.0000885 11332.27344 10908.31055
11169.0 0.0000895 11330.70996 10936.13184
11104.0 0.0000901 11329.14648 10964.44727
11166.0 0.0000896 11327.58203 10993.11035
11307.0 0.0000884 11326.01855 11021.90527
11260.0 0.0000888 11324.45508 11050.66504
11069.0 0.0000903 11322.89160 11079.24414
11050.0 0.0000905 11321.32813 11107.48828
11208.0 0.0000892 11319.76367 11135.24805
11219.0 0.0000891 11318.20020 11159.70508
11258.0 . . .
_pd_meas_number_of_points        2751
_pd_proc_number_of_points        2751

_reflns_number_total             1468
_reflns_limit_h_min              0
_reflns_limit_h_max              8
_reflns_limit_k_min              -6
_reflns_limit_k_max              8
_reflns_limit_l_min              -6
_reflns_limit_l_max              6
_reflns_d_resolution_high        1.544
_reflns_d_resolution_low         10.954
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#


_database_code_depnum_ccdc_archive 'CCDC 916875'
