# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_160616-27-2
_database_code_depnum_ccdc_archive 'CCDC 1520691'
_audit_update_record             
;
2016-12-05 deposited with the CCDC.
2017-04-12 downloaded from the CCDC.
;
_audit_creation_date             2016-09-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.25(C28 H16 N16 O12 Pb12)'
_chemical_formula_sum            'C7 H4 N4 O3 Pb3'
_chemical_formula_weight         813.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C cH N O Pb'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   9.2288(3)
_cell_length_b                   21.6436(6)
_cell_length_c                   5.79719(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1157.96(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1023
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6840
_cell_measurement_theta_min      3.9710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    43.511
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.668
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1335
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.340
_diffrn_reflns_theta_max         25.340
_diffrn_reflns_theta_min         3.585
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9737
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  87.00   1.00    8.79    --   18.81  19.00  90.00  114
  2  ω    -72.00 -46.00   1.00    8.79    --  -19.74 130.00 -69.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0212645000
_diffrn_orient_matrix_UB_12      0.0297060000
_diffrn_orient_matrix_UB_13      -0.0392058000
_diffrn_orient_matrix_UB_21      0.0737762000
_diffrn_orient_matrix_UB_22      -0.0081297000
_diffrn_orient_matrix_UB_23      0.0155569000
_diffrn_orient_matrix_UB_31      0.0027760000
_diffrn_orient_matrix_UB_32      -0.0112022000
_diffrn_orient_matrix_UB_33      -0.1148967000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                553
_reflns_number_total             620
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.353
_refine_diff_density_min         -1.260
_refine_diff_density_rms         0.319
_refine_ls_extinction_coef       0.00133(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         620
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0239
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0354P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0600
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: C2(0.5) H2(0.5) C3(0.5) H3(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.5000 0.56043(2) 0.7500 0.0173(2) Uani 1 4 d S T P . .
Pb2 Pb 0.75907(4) 0.43868(2) 0.7500 0.0193(2) Uani 1 2 d S T P . .
O1 O 1.0000 0.8906(5) 0.7500 0.029(2) Uani 1 4 d S T P A .
O2 O 0.6481(6) 0.5000 1.0000 0.0185(15) Uani 1 2 d S T P . .
N1 N 0.9311(10) 0.5393(4) 0.7500 0.025(2) Uani 1 2 d S T P . .
N2 N 0.8791(9) 0.5970(4) 0.7500 0.034(2) Uani 1 2 d S T P . .
C1 C 1.0000 0.8303(7) 0.7500 0.024(3) Uani 1 4 d S T P . .
C2 C 0.9038(15) 0.7966(7) 0.883(2) 0.031(4) Uani 0.5 1 d . . . A -1
H2 H 0.8378 0.8176 0.9753 0.037 Uiso 0.5 1 calc R . . A -1
C3 C 0.9020(14) 0.7311(7) 0.884(3) 0.030(4) Uani 0.5 1 d . . . A -1
H3 H 0.8351 0.7098 0.9735 0.036 Uiso 0.5 1 calc R . . A -1
C4 C 1.0000 0.6992(7) 0.7500 0.025(3) Uani 1 4 d S T P . .
C5 C 1.0000 0.6314(7) 0.7500 0.023(3) Uani 1 4 d S T P A .

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 0.0188(3) 0.0124(3) 0.0208(3) 0.000 0.000 0.000
Pb2 0.0201(3) 0.0155(3) 0.0223(3) 0.000 0.000 0.00434(15)
O1 0.033(6) 0.016(5) 0.037(5) 0.000 0.000 0.000
O2 0.015(3) 0.021(4) 0.019(3) 0.000(3) 0.000 0.000
N1 0.026(5) 0.018(4) 0.032(5) 0.000 0.000 0.008(4)
N2 0.022(5) 0.024(5) 0.057(6) 0.000 0.000 -0.001(4)
C1 0.048(10) 0.011(7) 0.014(6) 0.000 0.000 0.000
C2 0.030(8) 0.020(8) 0.043(8) -0.004(8) 0.021(7) 0.005(7)
C3 0.024(7) 0.020(8) 0.047(9) -0.002(8) 0.010(7) -0.006(7)
C4 0.031(8) 0.014(7) 0.031(7) 0.000 0.000 0.000
C5 0.025(8) 0.016(7) 0.027(7) 0.000 0.000 0.000

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Pb2 3.5580(5) 3_656 ?
Pb1 Pb2 3.5580(5) . ?
Pb1 O2 2.383(3) 9_667 ?
Pb1 O2 2.383(3) 10_557 ?
Pb1 O2 2.383(3) . ?
Pb1 O2 2.383(3) 2_664 ?
Pb2 O1 2.607(4) 5_445 ?
Pb2 O2 2.216(3) 10_557 ?
Pb2 O2 2.216(3) . ?
Pb2 N1 2.695(11) . ?
O1 Pb2 2.607(4) 5 ?
O1 Pb2 2.607(4) 7_656 ?
O1 C1 1.305(17) . ?
O2 Pb1 2.383(3) 9_667 ?
O2 Pb2 2.216(3) 11_566 ?
N1 N1 1.271(19) 3_756 ?
N1 N2 1.337(13) . ?
N2 C5 1.341(12) . ?
C1 C2 1.384(16) . ?
C2 H2 0.9300 . ?
C2 C3 1.42(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(16) . ?
C4 C5 1.47(2) . ?
C5 N2 1.342(12) 3_756 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Pb2 Pb1 Pb2 84.440(17) 3_656 . ?
O2 Pb1 Pb2 37.64(5) . . ?
O2 Pb1 Pb2 88.79(9) 10_557 3_656 ?
O2 Pb1 Pb2 88.79(9) 9_667 . ?
O2 Pb1 Pb2 37.64(5) 2_664 3_656 ?
O2 Pb1 Pb2 88.79(9) . 3_656 ?
O2 Pb1 Pb2 37.64(5) 9_667 3_656 ?
O2 Pb1 Pb2 88.79(9) 2_664 . ?
O2 Pb1 Pb2 37.64(5) 10_557 . ?
O2 Pb1 O2 113.43(10) 2_664 . ?
O2 Pb1 O2 70.0(2) 2_664 10_557 ?
O2 Pb1 O2 74.91(12) 10_557 . ?
O2 Pb1 O2 74.91(12) 2_664 9_667 ?
O2 Pb1 O2 113.42(10) 10_557 9_667 ?
O2 Pb1 O2 70.0(2) 9_667 . ?
O1 Pb2 Pb1 71.3(2) 5_445 . ?
O1 Pb2 N1 149.6(3) 5_445 . ?
O2 Pb2 Pb1 41.05(7) 10_557 . ?
O2 Pb2 Pb1 41.05(7) . . ?
O2 Pb2 O1 79.3(2) 10_557 5_445 ?
O2 Pb2 O1 79.3(2) . 5_445 ?
O2 Pb2 O2 81.69(11) . 10_557 ?
O2 Pb2 N1 77.78(17) . . ?
O2 Pb2 N1 77.78(17) 10_557 . ?
N1 Pb2 Pb1 78.32(18) . . ?
Pb2 O1 Pb2 133.0(4) 5 7_656 ?
C1 O1 Pb2 113.5(2) . 5 ?
C1 O1 Pb2 113.5(2) . 7_656 ?
Pb1 O2 Pb1 110.0(2) . 9_667 ?
Pb2 O2 Pb1 101.30(2) 11_566 9_667 ?
Pb2 O2 Pb1 109.52(3) . 9_667 ?
Pb2 O2 Pb1 109.52(3) 11_566 . ?
Pb2 O2 Pb1 101.30(2) . . ?
Pb2 O2 Pb2 124.9(3) 11_566 . ?
N1 N1 Pb2 126.09(18) 3_756 . ?
N1 N1 N2 111.1(6) 3_756 . ?
N2 N1 Pb2 122.9(7) . . ?
N1 N2 C5 102.7(9) . . ?
O1 C1 C2 121.9(8) . . ?
C1 C2 H2 118.8 . . ?
C1 C2 C3 122.5(13) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.5(13) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 120.1(8) . . ?
N2 C5 N2 112.6(13) . 3_756 ?
N2 C5 C4 123.7(7) . . ?
N2 C5 C4 123.7(7) 3_756 . ?

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
Pb2 O1 C1 C2 139.1(7) 5 . . . ?
Pb2 O1 C1 C2 -40.9(7) 7_656 . . . ?
Pb2 N1 N2 C5 180.0 . . . . ?
O1 C1 C2 C3 179.6(11) . . . . ?
N1 N1 N2 C5 0.0 3_756 . . . ?
N1 N2 C5 N2 0.0 . . . 3_756 ?
N1 N2 C5 C4 180.0 . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C2 C3 C4 C5 179.6(11) . . . . ?
C3 C4 C5 N2 40.6(7) . . . . ?
C3 C4 C5 N2 -139.4(7) . . . 3_756 ?

_shelx_res_file                  
;
    160616-27-2.res created by SHELXL-2014/7

TITL 160616-27-2_a.res in Cmcm
REM Old TITL 160616-27-2 in Cmcm #63
REM SHELXT solution in Cmcm
REM R1 0.087, Rweak 0.002, Alpha 0.004, Orientation as input
REM Formula found by SHELXT: C O Pb
CELL 0.71073 9.228776 21.643642 5.797186 90 90 90
ZERR 4 0.000335 0.000627 0.000176 0 0 0
LATT 7
SYMM -X,-Y,0.5+Z
SYMM -X,+Y,0.5-Z
SYMM +X,-Y,-Z
SFAC C H N O Pb
UNIT 28 16 16 12 12

L.S. 4
PLAN  20
BOND $H
LIST 4
MORE -1
CONF
fmap 2
acta 52
SHEL 999 0.83
OMIT 8 4 2
REM <olex2.extras>
REM <HklSrc "%.\\160616-27-2.hkl">
REM </olex2.extras>

WGHT    0.035400
EXTI    0.001327
FVAR       0.14231
PB1   5    0.500000    0.560430    0.750000    10.25000    0.01884    0.01236 =
         0.02084    0.00000    0.00000    0.00000
PB2   5    0.759070    0.438685    0.750000    10.50000    0.02008    0.01553 =
         0.02229    0.00000    0.00000    0.00434
O1    4    1.000000    0.890630    0.750000    10.25000    0.03305    0.01574 =
         0.03745    0.00000    0.00000    0.00000
O2    4    0.648093    0.500000    1.000000    10.50000    0.01528    0.02114 =
         0.01895   -0.00046    0.00000    0.00000
N1    3    0.931134    0.539310    0.750000    10.50000    0.02608    0.01792 =
         0.03213    0.00000    0.00000    0.00820
N2    3    0.879086    0.596978    0.750000    10.50000    0.02204    0.02409 =
         0.05700    0.00000    0.00000   -0.00065
C1    1    1.000000    0.830336    0.750000    10.25000    0.04846    0.01090 =
         0.01396    0.00000    0.00000    0.00000
PART -1
C2    1    0.903786    0.796551    0.882901    10.50000    0.03016    0.02041 =
         0.04284   -0.00440    0.02139    0.00457
AFIX  43
H2    2    0.837844    0.817616    0.975261    10.50000   -1.20000
AFIX   0
C3    1    0.901991    0.731074    0.883512    10.50000    0.02419    0.01984 =
         0.04655   -0.00200    0.00970   -0.00617
AFIX  43
H3    2    0.835089    0.709810    0.973455    10.50000   -1.20000
AFIX   0
PART 0
C4    1    1.000000    0.699225    0.750000    10.25000    0.03088    0.01381 =
         0.03088    0.00000    0.00000    0.00000
C5    1    1.000000    0.631377    0.750000    10.25000    0.02519    0.01579 =
         0.02716    0.00000    0.00000    0.00000
HKLF 4

REM  160616-27-2_a.res in Cmcm
REM R1 =  0.0239 for     553 Fo > 4sig(Fo)  and  0.0275 for all     620 data
REM     63 parameters refined using      0 restraints

END

WGHT      0.0353      0.0000

REM Highest difference peak  2.353,  deepest hole -1.260,  1-sigma level  0.319
Q1    1   0.5000  0.5215  0.7500  10.25000  0.05    2.35
Q2    1   0.5000  0.5626  0.9027  10.50000  0.05    1.68
Q3    1   0.8004  0.4797  0.7500  10.50000  0.05    1.65
Q4    1   0.5494  0.5972  0.7500  10.50000  0.05    1.35
Q5    1   0.7807  0.4402  0.5974  11.00000  0.05    1.34
Q6    1   1.0000  0.5108  0.7500  10.25000  0.05    1.27
Q7    1   1.0000  0.8622  0.7500  10.25000  0.05    1.09
Q8    1   0.7520  0.4044  0.5812  11.00000  0.05    0.93
Q9    1   0.7545  0.4015  0.7500  10.50000  0.05    0.91
Q10   1   1.0000  0.8142  0.7500  10.25000  0.05    0.85
Q11   1   1.0000  0.6896  1.2500  10.25000  0.05    0.85
Q12   1   1.0000  0.3702  0.7500  10.25000  0.05    0.75
Q13   1   1.0000  0.8970  0.9342  10.50000  0.05    0.73
Q14   1   1.0000  0.6057  0.7500  10.25000  0.05    0.68
Q15   1   0.6171  0.4995  1.1688  11.00000  0.05    0.65
Q16   1   0.7098  0.8472  0.7500  10.50000  0.05    0.60
Q17   1   0.7573  0.7064  0.7500  10.50000  0.05    0.56
Q18   1   0.6006  0.5770  0.9663  11.00000  0.05    0.54
Q19   1   0.7887  0.6401  0.8468  11.00000  0.05    0.53
Q20   1   0.9006  0.7504  1.0686  11.00000  0.05    0.52
;
_shelx_res_checksum              90601
_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.486
_oxdiff_exptl_absorpt_empirical_full_min 0.559
