# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1869595'
_audit_update_record             
;
2018-09-25 deposited with the CCDC.
2019-01-31 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as # their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   7.7054(10)
_cell_length_b                   7.7262(10)
_cell_length_c                   10.1822(10)
_cell_angle_alpha                72.574(10)
_cell_angle_beta                 84.285(10)
_cell_angle_gamma                61.737(10)
_cell_volume                     508.77(12)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
La -0.2871 2.4523 20.5780 2.9482 19.5990 0.2445 11.3727 18.7726 3.2872 133.1240
2.1468 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pb -3.3944 10.1111 31.0617 0.6902 13.0637 2.3576 18.4420 8.6180 5.9696 47.2579
13.4118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = La2 O7 Pb4 
# Dc =      7.95 Fooo =    996.00 Mu =    741.51 M =   1218.61
# Found Formula = La2 O7 Pb4 
# Dc =      7.95 FOOO =    996.00 Mu =    741.51 M =   1218.61

_chemical_formula_sum            'La2 O7 Pb4'
_chemical_formula_moiety         'La2 O7 Pb4'
_chemical_compound_source        ?
_chemical_formula_weight         1218.61


_cell_measurement_reflns_used    9593
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      3.01

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.005
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_max          0.126

_exptl_crystal_density_diffrn    7.954
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             996
_exptl_absorpt_coefficient_mu    74.151

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1722 before and 0.0793 after correction.
The Ratio of minimum to maximum transmission is 0.3922.
The λ/2 correction factor is 0.0015.
;
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'ω and φ scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      293
_diffrn_reflns_number            2046
_reflns_number_total             2046
_diffrn_reflns_av_R_equivalents  0.050
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 2046 
# Theoretical number of reflections is about 4200 


_diffrn_reflns_theta_min         2.099
_diffrn_reflns_theta_max         26.459
_diffrn_measured_fraction_theta_max 0.971

_diffrn_reflns_theta_full        25.930
_diffrn_measured_fraction_theta_full 0.977


_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       12
_reflns_limit_h_min              -9
_reflns_limit_h_max              9
_reflns_limit_k_min              -8
_reflns_limit_k_max              9
_reflns_limit_l_min              0
_reflns_limit_l_max              12

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -4.45
_refine_diff_density_max         7.04


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_refine_ls_number_reflns         1707
_refine_ls_number_restraints     0
_refine_ls_number_parameters     84
_oxford_refine_ls_R_factor_ref   0.0454
_refine_ls_wR_factor_ref         0.0401
_refine_ls_goodness_of_fit_ref   0.9535
_refine_ls_shift/su_max          0.0004404
_refine_ls_shift/su_mean         0.0000431


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        2038
_refine_ls_R_factor_all          0.0518
_refine_ls_wR_factor_all         0.0437

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                1780
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_gt          0.0405

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.517 0.410 0.345 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pb1 Pb 0.66399(8) 1.05583(9) 0.18652(6) 0.0131 1.0000 Uani . . . . . .
La1 La 0.50161(13) 0.76140(13) 0.46814(9) 0.0104 1.0000 Uani . . . . . .
La2 La 1.00997(13) 0.73875(14) 0.53296(9) 0.0103 1.0000 Uani . . . . . .
O2 O 1.3672(15) 0.5612(15) 0.6119(10) 0.0097(19) 1.0000 Uiso . . . . . .
Pb3 Pb 0.82024(9) 0.90149(8) 0.84377(6) 0.0150 1.0000 Uani . . . . . .
O4 O 0.4665(16) 1.1514(17) 0.7919(11) 0.017(2) 1.0000 Uiso . . . . . .
O5 O 0.8543(16) 1.0439(16) 0.6258(11) 0.015(2) 1.0000 Uiso . . . . . .
O6 O 0.6465(19) 0.7458(19) 0.8096(13) 0.024(3) 1.0000 Uiso . . . . . .
Pb4 Pb 0.85298(9) 0.43214(9) 0.81392(6) 0.0135 1.0000 Uani . . . . . .
O7 O 0.8330(16) 0.5261(17) 0.5886(11) 0.015(2) 1.0000 Uiso . . . . . .
O1 O 0.6845(16) 0.9632(16) 0.4132(11) 0.013(2) 1.0000 Uiso . . . . . .
Pb2 Pb 1.36596(9) 0.44614(9) 0.83582(6) 0.0125 1.0000 Uani . . . . . .
O3 O 1.0477(17) 0.5734(17) 0.7929(12) 0.018(2) 1.0000 Uiso . . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pb1 0.0108(3) 0.0128(3) 0.0170(3) -0.0051(2) 0.0045(2) -0.0066(2)
La1 0.0072(4) 0.0087(4) 0.0167(4) -0.0051(3) 0.0028(3) -0.0044(3)
La2 0.0075(4) 0.0095(4) 0.0159(4) -0.0060(3) 0.0021(3) -0.0044(3)
Pb2 0.0108(3) 0.0126(3) 0.0141(3) -0.0053(2) 0.0005(2) -0.0045(2)
Pb3 0.0149(3) 0.0154(3) 0.0140(3) -0.0056(2) 0.0009(2) -0.0058(3)
Pb4 0.0124(3) 0.0109(3) 0.0168(3) -0.0035(2) 0.0027(2) -0.0058(3)

_refine_ls_extinction_coef       0.77(19)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          0.04358(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pb1 . O4 2_676 2.212(10) yes
Pb1 . O6 2_676 2.149(13) yes
Pb1 . La1 . 3.6107(10) yes
Pb1 . O1 . 2.200(10) yes
La1 . Pb2 2_766 3.7397(11) yes
La1 . O2 2_766 2.562(10) yes
La1 . O4 2_676 2.546(11) yes
La1 . O5 2_676 2.540(11) yes
La1 . O1 2_676 2.520(11) yes
La1 . O2 1_455 2.338(10) yes
La1 . O1 . 2.476(10) yes
La1 . O7 . 2.494(11) yes
O1 . La2 . 2.451(10) yes
La2 . O5 2_776 2.495(11) yes
La2 . O7 2_766 2.462(11) yes
La2 . Pb2 . 3.7123(12) yes
La2 . O2 . 2.512(10) yes
La2 . O3 . 2.549(11) yes
La2 . O5 . 2.514(11) yes
La2 . Pb4 . 3.6366(10) yes
La2 . O7 . 2.508(11) yes
Pb2 . O4 1_645 2.203(11) yes
Pb2 . O2 . 2.186(10) yes
Pb2 . O3 . 2.201(11) yes
O3 . Pb3 . 2.483(11) yes
O3 . Pb4 . 2.198(11) yes
Pb3 . O4 . 2.476(11) yes
Pb3 . O5 . 2.214(11) yes
Pb3 . O6 . 2.287(12) yes
O6 . Pb4 . 2.169(13) yes
Pb4 . O7 . 2.186(11) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 2_676 Pb1 . O6 2_676 77.0(4) yes
O4 2_676 Pb1 . La1 . 44.2(3) yes
O6 2_676 Pb1 . La1 . 75.9(3) yes
O4 2_676 Pb1 . O1 . 86.1(4) yes
O6 2_676 Pb1 . O1 . 89.5(4) yes
La1 . Pb1 . O1 . 42.3(3) yes
Pb1 . La1 . Pb2 2_766 67.14(2) yes
Pb1 . La1 . O2 2_766 97.8(2) yes
Pb2 2_766 La1 . O2 2_766 34.6(2) yes
Pb1 . La1 . O4 2_676 37.3(2) yes
Pb2 2_766 La1 . O4 2_676 34.9(2) yes
O2 2_766 La1 . O4 2_676 69.5(3) yes
Pb1 . La1 . O5 2_676 93.8(2) yes
Pb2 2_766 La1 . O5 2_676 87.8(2) yes
O2 2_766 La1 . O5 2_676 101.6(3) yes
O4 2_676 La1 . O5 2_676 76.7(4) yes
Pb1 . La1 . O1 2_676 97.2(2) yes
Pb2 2_766 La1 . O1 2_676 154.2(2) yes
O2 2_766 La1 . O1 2_676 164.1(3) yes
O4 2_676 La1 . O1 2_676 121.6(4) yes
O5 2_676 La1 . O1 2_676 72.4(3) yes
Pb1 . La1 . O2 1_455 167.4(2) yes
Pb2 2_766 La1 . O2 1_455 102.3(2) yes
O2 2_766 La1 . O2 1_455 74.4(4) yes
O4 2_676 La1 . O2 1_455 130.3(3) yes
O5 2_676 La1 . O2 1_455 78.5(3) yes
Pb1 . La1 . O1 . 36.7(2) yes
Pb2 2_766 La1 . O1 . 98.2(2) yes
O2 2_766 La1 . O1 . 118.8(3) yes
O4 2_676 La1 . O1 . 73.6(3) yes
O5 2_676 La1 . O1 . 115.3(3) yes
Pb1 . La1 . O7 . 96.1(3) yes
Pb2 2_766 La1 . O7 . 94.1(3) yes
O2 2_766 La1 . O7 . 74.8(3) yes
O4 2_676 La1 . O7 . 110.2(4) yes
O5 2_676 La1 . O7 . 169.8(4) yes
O1 2_676 La1 . O2 1_455 89.9(3) yes
O1 2_676 La1 . O1 . 76.7(4) yes
O2 1_455 La1 . O1 . 155.8(3) yes
O1 2_676 La1 . O7 . 108.4(3) yes
O2 1_455 La1 . O7 . 91.3(4) yes
O1 . La1 . O7 . 74.4(4) yes
Pb1 . O1 . La1 2_676 117.8(4) yes
Pb1 . O1 . La1 . 100.9(4) yes
La1 2_676 O1 . La1 . 103.3(4) yes
Pb1 . O1 . La2 . 118.9(5) yes
La1 2_676 O1 . La2 . 107.2(4) yes
La1 . O1 . La2 . 106.6(4) yes
O5 2_776 La2 . O7 2_766 91.7(4) yes
O5 2_776 La2 . O1 . 90.5(3) yes
O7 2_766 La2 . O1 . 103.2(4) yes
O5 2_776 La2 . Pb2 . 104.5(2) yes
O7 2_766 La2 . Pb2 . 95.3(3) yes
O1 . La2 . Pb2 . 155.8(3) yes
O5 2_776 La2 . O2 . 76.2(3) yes
O7 2_766 La2 . O2 . 76.3(3) yes
O1 . La2 . O2 . 166.6(3) yes
Pb2 . La2 . O2 . 34.8(2) yes
O5 2_776 La2 . O3 . 133.1(3) yes
O7 2_766 La2 . O3 . 110.4(4) yes
O1 . La2 . O3 . 121.6(4) yes
Pb2 . La2 . O3 . 35.4(3) yes
O2 . La2 . O3 . 70.1(3) yes
O5 2_776 La2 . O5 . 80.7(4) yes
O7 2_766 La2 . O5 . 171.8(4) yes
O1 . La2 . O5 . 74.0(3) yes
Pb2 . La2 . O5 . 89.6(2) yes
O2 . La2 . O5 . 104.5(3) yes
O5 2_776 La2 . Pb4 . 169.5(2) yes
O7 2_766 La2 . Pb4 . 94.6(3) yes
O1 . La2 . Pb4 . 96.2(2) yes
Pb2 . La2 . Pb4 . 66.59(2) yes
O2 . La2 . Pb4 . 97.2(2) yes
O5 2_776 La2 . O7 . 154.3(3) yes
O7 2_766 La2 . O7 . 72.2(4) yes
O1 . La2 . O7 . 74.6(4) yes
Pb2 . La2 . O7 . 96.9(2) yes
O2 . La2 . O7 . 117.2(3) yes
O3 . La2 . O5 . 77.3(4) yes
O3 . La2 . Pb4 . 36.6(2) yes
O5 . La2 . Pb4 . 93.4(2) yes
O3 . La2 . O7 . 72.3(3) yes
O5 . La2 . O7 . 113.9(3) yes
Pb4 . La2 . O7 . 36.1(2) yes
La2 . Pb2 . La1 2_766 63.42(2) yes
La2 . Pb2 . O4 1_645 93.0(3) yes
La1 2_766 Pb2 . O4 1_645 41.4(3) yes
La2 . Pb2 . O2 . 41.0(3) yes
La1 2_766 Pb2 . O2 . 41.7(3) yes
O4 1_645 Pb2 . O2 . 83.1(4) yes
La2 . Pb2 . O3 . 42.1(3) yes
La1 2_766 Pb2 . O3 . 92.6(3) yes
O4 1_645 Pb2 . O3 . 98.2(4) yes
O2 . Pb2 . O3 . 83.0(4) yes
La1 2_766 O2 . Pb2 . 103.6(4) yes
La1 2_766 O2 . La2 . 101.1(3) yes
Pb2 . O2 . La2 . 104.2(4) yes
La1 2_766 O2 . La1 1_655 105.6(4) yes
Pb2 . O2 . La1 1_655 133.0(4) yes
La2 . O2 . La1 1_655 105.3(4) yes
La2 . O3 . Pb2 . 102.6(4) yes
La2 . O3 . Pb3 . 93.6(4) yes
Pb2 . O3 . Pb3 . 118.1(4) yes
La2 . O3 . Pb4 . 99.7(4) yes
Pb2 . O3 . Pb4 . 133.0(5) yes
Pb3 . O3 . Pb4 . 101.0(4) yes
O3 . Pb3 . O4 . 135.4(4) yes
O3 . Pb3 . O5 . 84.4(4) yes
O4 . Pb3 . O5 . 84.4(4) yes
O3 . Pb3 . O6 . 69.9(4) yes
O4 . Pb3 . O6 . 69.4(4) yes
O5 . Pb3 . O6 . 98.8(4) yes
Pb3 . O4 . La1 2_676 94.1(4) yes
Pb3 . O4 . Pb1 2_676 101.1(4) yes
La1 2_676 O4 . Pb1 2_676 98.5(4) yes
Pb3 . O4 . Pb2 1_465 116.6(4) yes
La1 2_676 O4 . Pb2 1_465 103.6(4) yes
Pb1 2_676 O4 . Pb2 1_465 134.1(5) yes
Pb3 . O5 . La1 2_676 101.1(4) yes
Pb3 . O5 . La2 . 101.6(4) yes
La1 2_676 O5 . La2 . 104.7(4) yes
Pb3 . O5 . La2 2_776 145.3(5) yes
La1 2_676 O5 . La2 2_776 100.0(4) yes
La2 . O5 . La2 2_776 99.3(4) yes
Pb3 . O6 . Pb1 2_676 109.5(5) yes
Pb3 . O6 . Pb4 . 108.5(5) yes
Pb1 2_676 O6 . Pb4 . 141.2(6) yes
La2 . Pb4 . O3 . 43.7(3) yes
La2 . Pb4 . O6 . 76.2(3) yes
O3 . Pb4 . O6 . 77.6(4) yes
La2 . Pb4 . O7 . 42.5(3) yes
O3 . Pb4 . O7 . 85.8(4) yes
O6 . Pb4 . O7 . 89.1(4) yes
Pb4 . O7 . La2 . 101.3(4) yes
Pb4 . O7 . La1 . 118.5(5) yes
La2 . O7 . La1 . 104.3(4) yes
Pb4 . O7 . La2 2_766 119.0(5) yes
La2 . O7 . La2 2_766 107.8(4) yes
La1 . O7 . La2 2_766 104.4(4) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 20/01/16 at 15:49:02
#
#LIST     12                                                                    
BLOCK 
CONT SCALE 
CONT PB   (    1 ,X'S,U'S)  UNTIL LA   (    2 ) 
CONT O    (    3 ,X'S,U[ISO]) 
CONT LA   (    4 ,X'S,U'S)  UNTIL PB   (    5 ) 
CONT O    (    6 ,X'S,U[ISO])  UNTIL O    (    7 ) 
CONT PB   (    8 ,X'S,U'S) 
CONT O    (    9 ,X'S,U[ISO])  UNTIL O    (   11 ) 
CONT PB   (   12 ,X'S,U'S) 
CONT O    (   13 ,X'S,U[ISO]) 
CONT EXTPARAM 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 20/01/16 at 15:49:02
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
