#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:55:18 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296571 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/63/7716370.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7716370
loop_
_publ_author_name
'Dutra, Jocely L.'
'Honorato, João'
'Graminha, Angélica'
'Moraes, Carlos André F'
'de Oliveira, Kleber T.'
'Cominetti, Marcia R.'
'Castellano, Eduardo E.'
'Batista, Alzir A.'
_publ_section_title
;
 Pd(II)/diphosphine/curcumin complexes as potential anticancer agents.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18902
_journal_page_last               18916
_journal_paper_doi               10.1039/d4dt01045k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C49 H47 O6 P2 Pd, F6 P, 2.4[H2O], 0.7[H2O]'
_chemical_formula_sum            'C49 H53.2 F6 O9.1 P3 Pd'
_chemical_formula_weight         1101.02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-04-01
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-04-02 deposited with the CCDC.	2024-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                112.064(7)
_cell_angle_beta                 96.129(6)
_cell_angle_gamma                101.480(6)
_cell_formula_units_Z            2
_cell_length_a                   9.0366(6)
_cell_length_b                   16.4302(12)
_cell_length_c                   19.0475(13)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.6060
_cell_measurement_theta_min      2.7880
_cell_volume                     2516.7(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.00   1.00   90.00    --   27.63  54.00 -90.00  187
  2  ω    -69.00 118.00   1.00   90.00    --   27.63  54.00  30.00  187
  3  ω    -69.00 118.00   1.00   90.00    --   27.63  54.00 150.00  187
  4  ω    -69.00 118.00   1.00   90.00    --   27.63  54.00  90.00  187
  5  ω    -69.00 118.00   1.00   90.00    --   27.63  54.00-150.00  187
  6  ω    -69.00 -11.00   1.00   90.00    --   27.63  54.00-180.00   58
  7  ω    -69.00  92.00   1.00   90.00    --   27.63  54.00   0.00  161
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0593713000
_diffrn_orient_matrix_UB_12      -0.0227205000
_diffrn_orient_matrix_UB_13      -0.0335181000
_diffrn_orient_matrix_UB_21      0.0305961000
_diffrn_orient_matrix_UB_22      -0.0384989000
_diffrn_orient_matrix_UB_23      -0.0109593000
_diffrn_orient_matrix_UB_31      -0.0470925000
_diffrn_orient_matrix_UB_32      -0.0180845000
_diffrn_orient_matrix_UB_33      0.0209155000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1043
_diffrn_reflns_av_unetI/netI     0.0925
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47070
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.515
_diffrn_reflns_theta_min         2.530
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.100a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1130
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.041
_refine_diff_density_max         2.011
_refine_diff_density_min         -1.399
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         9360
_refine_ls_number_restraints     151
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0799
_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)+(0.1629P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2239
_refine_ls_wR_factor_ref         0.2576
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6349
_reflns_number_total             9360
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01045k2.cif
_cod_data_source_block           A4
_cod_depositor_comments
'Adding full bibliography for 7716368--7716371.cif.'
_cod_original_formula_sum        'C49 H53.20 F6 O9.10 P3 Pd'
_cod_database_code               7716370
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Cu1 O4 P3 C44 H55'
_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.
;
_shelx_estimated_absorpt_t_max   0.978
_shelx_estimated_absorpt_t_min   0.901
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 P3-F3 = P3-F4 = P3-F1 = P3-F2 = P3-F6 = P3-F5
 1.65 with sigma of 0.02
 F3-F1 \\sim F4-F2 \\sim F5-F6
 with sigma of 0.05
 P3-F3 \\sim P3-F4 \\sim P3-F1 \\sim P3-F2 \\sim P3-F6 \\sim P3-F5
 with sigma of 0.02
 F3-F4 \\sim F3-F2 \\sim F3-F6 \\sim F3-F5 \\sim F1-F4 \\sim F1-F2 \\sim F1-F6
\\sim F1-F5
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
P3 \\sim F3 \\sim F4 \\sim F1 \\sim F2 \\sim F6 \\sim F5: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 P3, F3, F4, F1, F2, F6, F5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C012(H01A,H01B), C013(H01C,H01D), C015(H01E,H01F), C01C(H01G,H01H)
5.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C3B(H3BA), C4B(H4B), C3A(H3AA), C10B(H10B), C6A(H6A), C4A(H4A),
 C6B(H6B), C211(H211), C9B(H9B), C125(H125), C10A(H10A), C111(H111), C221(H221),
  C115(H115), C212(H212), C225(H225), C224(H224), C121(H121), C9A(H9A),
 C113(H113), C114(H114), C215(H215), C112(H112), C223(H223), C222(H222),
 C214(H214), C213(H213), C124(H124), C122(H122), C123(H123)
5.c Idealised Me refined as rotating group:
 C11A(H11A,H11B,H11C), C11B(H11D,H11E,H11F)
5.d Idealised tetrahedral OH refined as rotating group:
 O3B(H3B), O3A(H3A)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.523
_oxdiff_exptl_absorpt_empirical_full_min 0.723
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Pd1 Pd 0.23560(5) 0.45935(3) 0.25831(2) 0.0403(2) Uani 1 1 d . . . . .
P1 P 0.03333(19) 0.34719(11) 0.17794(9) 0.0426(4) Uani 1 1 d . . . . .
P2 P 0.31350(19) 0.49427(11) 0.16237(9) 0.0417(4) Uani 1 1 d . . . . .
O1A O 0.4236(4) 0.5561(3) 0.3372(2) 0.0381(9) Uani 1 1 d . . . . .
O1B O 0.1543(5) 0.4229(3) 0.3416(2) 0.0407(10) Uani 1 1 d . . . . .
O3B O -0.3578(6) 0.2241(4) 0.6075(3) 0.0608(13) Uani 1 1 d . . . . .
H3B H -0.423629 0.177639 0.578615 0.091 Uiso 1 1 calc R U . . .
O2B O -0.4455(6) 0.1531(4) 0.4527(3) 0.0685(15) Uani 1 1 d . . . . .
O2A O 1.1336(6) 0.9291(4) 0.4626(3) 0.0711(15) Uani 1 1 d . . . . .
O3A O 1.1830(6) 0.9871(4) 0.6166(3) 0.0799(17) Uani 1 1 d . . . . .
H3A H 1.240237 0.996897 0.588400 0.120 Uiso 1 1 calc R U . . .
C1A C 0.3513(7) 0.5277(4) 0.4456(4) 0.0458(15) Uani 1 1 d . . . . .
H1A H 0.386015 0.546001 0.498322 0.055 Uiso 1 1 calc R U . . .
C5B C -0.0952(7) 0.3303(4) 0.4823(4) 0.0430(14) Uani 1 1 d . . . . .
C3B C 0.1312(7) 0.4282(4) 0.4618(4) 0.0431(14) Uani 1 1 d . . . . .
H3BA H 0.172467 0.453693 0.514533 0.052 Uiso 1 1 calc R U . . .
C2A C 0.4426(7) 0.5720(4) 0.4093(4) 0.0425(14) Uani 1 1 d . . . . .
C8B C -0.2750(8) 0.2579(5) 0.5650(4) 0.0474(16) Uani 1 1 d . . . . .
C4B C -0.0013(7) 0.3651(4) 0.4366(4) 0.0418(14) Uani 1 1 d . . . . .
H4B H -0.039254 0.339757 0.383600 0.050 Uiso 1 1 calc R U . . .
C3A C 0.5766(7) 0.6462(4) 0.4593(4) 0.0457(15) Uani 1 1 d . . . . .
H3AA H 0.597287 0.656552 0.511242 0.055 Uiso 1 1 calc R U . . .
C120 C 0.0828(8) 0.2402(5) 0.1598(4) 0.0529(17) Uani 1 1 d . . . . .
C7B C -0.3152(8) 0.2229(5) 0.4849(4) 0.0492(16) Uani 1 1 d . . . . .
C110 C -0.1325(8) 0.3452(5) 0.2240(4) 0.0522(17) Uani 1 1 d . . . . .
C5A C 0.7980(8) 0.7767(4) 0.4850(4) 0.0480(15) Uani 1 1 d . . . . .
C2B C 0.2167(7) 0.4604(4) 0.4128(3) 0.0408(14) Uani 1 1 d . . . . .
C10B C -0.0555(8) 0.3648(4) 0.5629(4) 0.0492(16) Uani 1 1 d . . . . .
H10B H 0.031869 0.412566 0.589519 0.059 Uiso 1 1 calc R U . . .
C6A C 0.9005(7) 0.8174(4) 0.4503(4) 0.0484(15) Uani 1 1 d . . . . .
H6A H 0.882012 0.795968 0.396707 0.058 Uiso 1 1 calc R U . . .
C4A C 0.6704(8) 0.6997(4) 0.4362(4) 0.0469(15) Uani 1 1 d . . . . .
H4A H 0.652660 0.686526 0.383636 0.056 Uiso 1 1 calc R U . . .
C6B C -0.2238(8) 0.2602(5) 0.4450(4) 0.0508(16) Uani 1 1 d . . . . .
H6B H -0.250933 0.236914 0.391366 0.061 Uiso 1 1 calc R U . . .
C210 C 0.3761(8) 0.4052(5) 0.0929(3) 0.0468(15) Uani 1 1 d . . . . .
C211 C 0.4227(8) 0.3392(5) 0.1142(4) 0.0562(17) Uani 1 1 d . . . . .
H211 H 0.412125 0.338815 0.162074 0.067 Uiso 1 1 calc R U . . .
C9B C -0.1466(8) 0.3278(4) 0.6031(4) 0.0480(16) Uani 1 1 d . . . . .
H9B H -0.119718 0.350966 0.656671 0.058 Uiso 1 1 calc R U . . .
C7A C 1.0244(8) 0.8863(5) 0.4918(4) 0.0522(16) Uani 1 1 d . . . . .
C220 C 0.4774(8) 0.5928(4) 0.1978(4) 0.0476(15) Uani 1 1 d . . . . .
C125 C 0.0835(11) 0.1816(6) 0.0847(5) 0.074(2) Uani 1 1 d . . . . .
H125 H 0.053497 0.194575 0.042678 0.089 Uiso 1 1 calc R U . . .
C10A C 0.8305(8) 0.8086(5) 0.5650(4) 0.0598(19) Uani 1 1 d . . . . .
H10A H 0.766136 0.781633 0.589578 0.072 Uiso 1 1 calc R U . . .
C111 C -0.1682(9) 0.4250(6) 0.2646(4) 0.0616(19) Uani 1 1 d . . . . .
H111 H -0.103923 0.479534 0.269724 0.074 Uiso 1 1 calc R U . . .
C221 C 0.6241(9) 0.5851(6) 0.1900(5) 0.068(2) Uani 1 1 d . . . . .
H221 H 0.642879 0.528058 0.168803 0.081 Uiso 1 1 calc R U . . .
C115 C -0.2304(8) 0.2652(6) 0.2157(5) 0.063(2) Uani 1 1 d . . . . .
H115 H -0.210905 0.209920 0.187187 0.076 Uiso 1 1 calc R U . . .
C012 C 0.0124(9) 0.5165(5) 0.1258(5) 0.066(2) Uani 1 1 d . . . . .
H01A H 0.023677 0.534622 0.181135 0.080 Uiso 1 1 calc R U . . .
H01B H -0.032899 0.559246 0.112984 0.080 Uiso 1 1 calc R U . . .
C013 C 0.1717(8) 0.5248(5) 0.1063(5) 0.062(2) Uani 1 1 d . . . . .
H01C H 0.213444 0.587132 0.113366 0.074 Uiso 1 1 calc R U . . .
H01D H 0.160702 0.486537 0.051952 0.074 Uiso 1 1 calc R U . . .
C212 C 0.4828(9) 0.2764(5) 0.0652(5) 0.068(2) Uani 1 1 d . . . . .
H212 H 0.512268 0.233133 0.079994 0.082 Uiso 1 1 calc R U . . .
C015 C -0.0376(8) 0.3442(5) 0.0840(4) 0.0553(17) Uani 1 1 d . . . . .
H01E H 0.045103 0.340636 0.055297 0.066 Uiso 1 1 calc R U . . .
H01F H -0.119867 0.289130 0.055936 0.066 Uiso 1 1 calc R U . . .
C225 C 0.4541(9) 0.6781(5) 0.2324(4) 0.0582(18) Uani 1 1 d . . . . .
H225 H 0.356034 0.683749 0.239952 0.070 Uiso 1 1 calc R U . . .
C224 C 0.5717(10) 0.7537(5) 0.2556(4) 0.065(2) Uani 1 1 d . . . . .
H224 H 0.554467 0.810966 0.278974 0.078 Uiso 1 1 calc R U . . .
C121 C 0.1317(10) 0.2195(5) 0.2211(5) 0.067(2) Uani 1 1 d . . . . .
H121 H 0.134376 0.259761 0.271278 0.080 Uiso 1 1 calc R U . . .
C8A C 1.0571(8) 0.9181(5) 0.5731(5) 0.0590(19) Uani 1 1 d . . . . .
C9A C 0.9560(9) 0.8791(6) 0.6080(5) 0.071(2) Uani 1 1 d . . . . .
H9A H 0.973584 0.901244 0.661676 0.086 Uiso 1 1 calc R U . . .
C01C C -0.0971(8) 0.4244(6) 0.0860(4) 0.063(2) Uani 1 1 d . . . . .
H01G H -0.133908 0.414957 0.033113 0.075 Uiso 1 1 calc R U . . .
H01H H -0.185273 0.424373 0.110915 0.075 Uiso 1 1 calc R U . . .
C113 C -0.3915(10) 0.3458(8) 0.2894(5) 0.081(3) Uani 1 1 d . . . . .
H113 H -0.479026 0.345663 0.311029 0.097 Uiso 1 1 calc R U . . .
C114 C -0.3568(10) 0.2670(8) 0.2496(6) 0.084(3) Uani 1 1 d . . . . .
H114 H -0.420381 0.212509 0.245024 0.101 Uiso 1 1 calc R U . . .
C215 C 0.3974(11) 0.4012(6) 0.0206(4) 0.073(2) Uani 1 1 d . . . . .
H215 H 0.370593 0.444491 0.005022 0.088 Uiso 1 1 calc R U . . .
C11A C 1.1105(10) 0.8979(6) 0.3809(5) 0.077(2) Uani 1 1 d . . . . .
H11A H 1.098775 0.833445 0.358171 0.116 Uiso 1 1 calc R U . . .
H11B H 1.197760 0.927996 0.367135 0.116 Uiso 1 1 calc R U . . .
H11C H 1.019263 0.911194 0.362189 0.116 Uiso 1 1 calc R U . . .
C112 C -0.2940(9) 0.4270(7) 0.2973(5) 0.078(2) Uani 1 1 d . . . . .
H112 H -0.314914 0.482187 0.324853 0.093 Uiso 1 1 calc R U . . .
C223 C 0.7186(11) 0.7454(6) 0.2442(5) 0.073(2) Uani 1 1 d . . . . .
H223 H 0.799094 0.796970 0.257450 0.087 Uiso 1 1 calc R U . . .
C222 C 0.7427(11) 0.6622(6) 0.2138(6) 0.084(3) Uani 1 1 d . . . . .
H222 H 0.841915 0.656658 0.208688 0.101 Uiso 1 1 calc R U . . .
C214 C 0.4547(11) 0.3381(7) -0.0274(4) 0.079(3) Uani 1 1 d . . . . .
H214 H 0.463216 0.336954 -0.076005 0.094 Uiso 1 1 calc R U . . .
C213 C 0.5009(11) 0.2754(6) -0.0058(5) 0.079(3) Uani 1 1 d . . . . .
H213 H 0.543987 0.232675 -0.038499 0.095 Uiso 1 1 calc R U . . .
C11B C -0.4927(10) 0.1139(7) 0.3720(5) 0.087(3) Uani 1 1 d . . . . .
H11D H -0.416657 0.085413 0.348937 0.130 Uiso 1 1 calc R U . . .
H11E H -0.504150 0.160254 0.354288 0.130 Uiso 1 1 calc R U . . .
H11F H -0.589469 0.069160 0.357493 0.130 Uiso 1 1 calc R U . . .
C124 C 0.1314(13) 0.1020(6) 0.0746(6) 0.092(3) Uani 1 1 d . . . . .
H124 H 0.132353 0.061560 0.025104 0.111 Uiso 1 1 calc R U . . .
C122 C 0.1750(12) 0.1434(6) 0.2099(6) 0.086(3) Uani 1 1 d . . . . .
H122 H 0.204569 0.130685 0.252192 0.104 Uiso 1 1 calc R U . . .
C123 C 0.1766(13) 0.0833(6) 0.1369(7) 0.097(3) Uani 1 1 d . . . . .
H123 H 0.207964 0.030659 0.129655 0.116 Uiso 1 1 calc R U . . .
P3 P 0.1460(4) 0.8143(2) 0.15113(15) 0.0906(8) Uani 1 1 d D U . . .
F3 F 0.0902(19) 0.8919(8) 0.2008(5) 0.305(8) Uani 1 1 d D U . . .
F4 F 0.1658(14) 0.8521(5) 0.0891(4) 0.190(4) Uani 1 1 d D U . . .
F1 F 0.2127(12) 0.7369(5) 0.1034(5) 0.181(4) Uani 1 1 d D U . . .
F2 F 0.1171(11) 0.7667(6) 0.2078(4) 0.166(3) Uani 1 1 d D U . . .
F6 F 0.3046(11) 0.8618(9) 0.2008(7) 0.255(6) Uani 1 1 d D U . . .
F5 F -0.0128(10) 0.7539(10) 0.1005(6) 0.261(6) Uani 1 1 d D U . . .
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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-13 1 5 0.0715
13 -3 -3 0.1070
-1 -18 -5 0.0280
1 -17 24 0.0601
-2 17 -24 0.0184
2 19 1 0.0146
7 6 -23 0.0928
1 18 4 0.0103
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
P1 Pd1 P2 92.92(6) . . ?
O1A Pd1 P1 175.30(11) . . ?
O1A Pd1 P2 90.87(11) . . ?
O1B Pd1 P1 84.09(12) . . ?
O1B Pd1 P2 176.98(11) . . ?
O1B Pd1 O1A 92.14(15) . . ?
C120 P1 Pd1 107.6(2) . . ?
C110 P1 Pd1 110.3(2) . . ?
C110 P1 C120 106.9(3) . . ?
C015 P1 Pd1 119.9(2) . . ?
C015 P1 C120 106.3(3) . . ?
C015 P1 C110 105.1(3) . . ?
C210 P2 Pd1 113.3(2) . . ?
C210 P2 C220 104.8(3) . . ?
C210 P2 C013 106.2(4) . . ?
C220 P2 Pd1 112.3(2) . . ?
C220 P2 C013 103.1(3) . . ?
C013 P2 Pd1 116.0(2) . . ?
C2A O1A Pd1 121.6(4) . . ?
C2B O1B Pd1 124.6(4) . . ?
C8B O3B H3B 109.5 . . ?
C7B O2B C11B 118.2(6) . . ?
C7A O2A C11A 116.7(6) . . ?
C8A O3A H3A 109.5 . . ?
C2A C1A H1A 116.2 . . ?
C2B C1A H1A 116.2 . . ?
C2B C1A C2A 127.7(6) . . ?
C10B C5B C4B 122.3(6) . . ?
C6B C5B C4B 119.0(6) . . ?
C6B C5B C10B 118.7(5) . . ?
C4B C3B H3BA 117.7 . . ?
C4B C3B C2B 124.5(6) . . ?
C2B C3B H3BA 117.7 . . ?
O1A C2A C1A 127.9(6) . . ?
O1A C2A C3A 115.6(5) . . ?
C1A C2A C3A 116.5(6) . . ?
O3B C8B C7B 122.3(6) . . ?
O3B C8B C9B 117.9(6) . . ?
C9B C8B C7B 119.7(5) . . ?
C5B C4B H4B 116.1 . . ?
C3B C4B C5B 127.7(6) . . ?
C3B C4B H4B 116.1 . . ?
C2A C3A H3AA 117.4 . . ?
C4A C3A C2A 125.1(6) . . ?
C4A C3A H3AA 117.4 . . ?
C125 C120 P1 120.3(6) . . ?
C121 C120 P1 120.1(6) . . ?
C121 C120 C125 119.4(7) . . ?
O2B C7B C8B 115.0(5) . . ?
O2B C7B C6B 125.8(6) . . ?
C6B C7B C8B 119.2(6) . . ?
C111 C110 P1 119.8(6) . . ?
C111 C110 C115 118.1(7) . . ?
C115 C110 P1 122.0(6) . . ?
C6A C5A C4A 119.0(6) . . ?
C10A C5A C6A 117.7(6) . . ?
C10A C5A C4A 123.1(6) . . ?
O1B C2B C1A 126.0(5) . . ?
O1B C2B C3B 114.6(5) . . ?
C1A C2B C3B 119.4(6) . . ?
C5B C10B H10B 120.1 . . ?
C9B C10B C5B 119.9(6) . . ?
C9B C10B H10B 120.1 . . ?
C5A C6A H6A 118.9 . . ?
C7A C6A C5A 122.2(7) . . ?
C7A C6A H6A 118.9 . . ?
C3A C4A C5A 126.3(6) . . ?
C3A C4A H4A 116.8 . . ?
C5A C4A H4A 116.8 . . ?
C5B C6B C7B 121.7(6) . . ?
C5B C6B H6B 119.2 . . ?
C7B C6B H6B 119.2 . . ?
C211 C210 P2 119.5(5) . . ?
C215 C210 P2 124.3(6) . . ?
C215 C210 C211 115.9(7) . . ?
C210 C211 H211 119.8 . . ?
C212 C211 C210 120.4(7) . . ?
C212 C211 H211 119.8 . . ?
C8B C9B C10B 120.9(6) . . ?
C8B C9B H9B 119.6 . . ?
C10B C9B H9B 119.6 . . ?
O2A C7A C8A 113.9(6) . . ?
C6A C7A O2A 126.2(7) . . ?
C6A C7A C8A 119.8(6) . . ?
C221 C220 P2 122.0(6) . . ?
C221 C220 C225 118.9(7) . . ?
C225 C220 P2 119.1(5) . . ?
C120 C125 H125 121.1 . . ?
C120 C125 C124 117.7(8) . . ?
C124 C125 H125 121.1 . . ?
C5A C10A H10A 119.6 . . ?
C9A C10A C5A 120.7(7) . . ?
C9A C10A H10A 119.6 . . ?
C110 C111 H111 118.9 . . ?
C112 C111 C110 122.2(8) . . ?
C112 C111 H111 118.9 . . ?
C220 C221 H221 120.2 . . ?
C222 C221 C220 119.7(8) . . ?
C222 C221 H221 120.2 . . ?
C110 C115 H115 120.1 . . ?
C114 C115 C110 119.9(8) . . ?
C114 C115 H115 120.1 . . ?
H01A C012 H01B 107.4 . . ?
C013 C012 H01A 108.3 . . ?
C013 C012 H01B 108.3 . . ?
C01C C012 H01A 108.3 . . ?
C01C C012 H01B 108.3 . . ?
C01C C012 C013 115.8(7) . . ?
P2 C013 H01C 108.1 . . ?
P2 C013 H01D 108.1 . . ?
C012 C013 P2 116.6(5) . . ?
C012 C013 H01C 108.1 . . ?
C012 C013 H01D 108.1 . . ?
H01C C013 H01D 107.3 . . ?
C211 C212 H212 119.4 . . ?
C211 C212 C213 121.3(8) . . ?
C213 C212 H212 119.4 . . ?
P1 C015 H01E 108.5 . . ?
P1 C015 H01F 108.5 . . ?
H01E C015 H01F 107.5 . . ?
C01C C015 P1 115.1(5) . . ?
C01C C015 H01E 108.5 . . ?
C01C C015 H01F 108.5 . . ?
C220 C225 H225 119.5 . . ?
C224 C225 C220 121.0(7) . . ?
C224 C225 H225 119.5 . . ?
C225 C224 H224 120.2 . . ?
C225 C224 C223 119.6(8) . . ?
C223 C224 H224 120.2 . . ?
C120 C121 H121 119.2 . . ?
C122 C121 C120 121.6(8) . . ?
C122 C121 H121 119.2 . . ?
O3A C8A C7A 121.1(6) . . ?
O3A C8A C9A 120.4(7) . . ?
C9A C8A C7A 118.5(7) . . ?
C10A C9A C8A 121.0(7) . . ?
C10A C9A H9A 119.5 . . ?
C8A C9A H9A 119.5 . . ?
C012 C01C C015 117.4(6) . . ?
C012 C01C H01G 107.9 . . ?
C012 C01C H01H 107.9 . . ?
C015 C01C H01G 107.9 . . ?
C015 C01C H01H 107.9 . . ?
H01G C01C H01H 107.2 . . ?
C114 C113 H113 120.6 . . ?
C114 C113 C112 118.7(8) . . ?
C112 C113 H113 120.6 . . ?
C115 C114 H114 119.1 . . ?
C113 C114 C115 121.7(9) . . ?
C113 C114 H114 119.1 . . ?
C210 C215 H215 118.5 . . ?
C214 C215 C210 123.0(8) . . ?
C214 C215 H215 118.5 . . ?
O2A C11A H11A 109.5 . . ?
O2A C11A H11B 109.5 . . ?
O2A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C111 C112 C113 119.3(9) . . ?
C111 C112 H112 120.3 . . ?
C113 C112 H112 120.3 . . ?
C224 C223 H223 120.3 . . ?
C222 C223 C224 119.3(8) . . ?
C222 C223 H223 120.3 . . ?
C221 C222 H222 119.3 . . ?
C223 C222 C221 121.3(9) . . ?
C223 C222 H222 119.3 . . ?
C215 C214 H214 119.8 . . ?
C215 C214 C213 120.5(7) . . ?
C213 C214 H214 119.8 . . ?
C212 C213 H213 120.6 . . ?
C214 C213 C212 118.9(8) . . ?
C214 C213 H213 120.6 . . ?
O2B C11B H11D 109.5 . . ?
O2B C11B H11E 109.5 . . ?
O2B C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C125 C124 H124 119.5 . . ?
C123 C124 C125 121.0(9) . . ?
C123 C124 H124 119.5 . . ?
C121 C122 H122 119.5 . . ?
C121 C122 C123 121.0(9) . . ?
C123 C122 H122 119.5 . . ?
C124 C123 C122 119.3(8) . . ?
C124 C123 H123 120.4 . . ?
C122 C123 H123 120.4 . . ?
F3 P3 F4 93.3(6) . . ?
F3 P3 F1 176.6(8) . . ?
F3 P3 F2 90.3(6) . . ?
F3 P3 F6 88.5(7) . . ?
F3 P3 F5 97.0(8) . . ?
F4 P3 F2 174.4(5) . . ?
F4 P3 F5 87.5(6) . . ?
F1 P3 F4 87.5(4) . . ?
F1 P3 F2 89.1(4) . . ?
F1 P3 F5 86.3(6) . . ?
F6 P3 F4 97.2(7) . . ?
F6 P3 F1 88.1(7) . . ?
F6 P3 F2 87.1(6) . . ?
F6 P3 F5 172.5(8) . . ?
F5 P3 F2 87.9(6) . . ?
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
Pd1 P1 2.2411(17) . ?
Pd1 P2 2.2507(15) . ?
Pd1 O1A 2.063(4) . ?
Pd1 O1B 2.050(4) . ?
P1 C120 1.817(7) . ?
P1 C110 1.817(7) . ?
P1 C015 1.814(7) . ?
P2 C210 1.803(7) . ?
P2 C220 1.811(7) . ?
P2 C013 1.844(7) . ?
O1A C2A 1.282(7) . ?
O1B C2B 1.268(7) . ?
O3B H3B 0.8200 . ?
O3B C8B 1.350(7) . ?
O2B C7B 1.363(8) . ?
O2B C11B 1.403(9) . ?
O2A C7A 1.383(8) . ?
O2A C11A 1.419(9) . ?
O3A H3A 0.8200 . ?
O3A C8A 1.358(9) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.397(8) . ?
C1A C2B 1.369(9) . ?
C5B C4B 1.463(8) . ?
C5B C10B 1.399(9) . ?
C5B C6B 1.362(9) . ?
C3B H3BA 0.9300 . ?
C3B C4B 1.322(9) . ?
C3B C2B 1.453(8) . ?
C2A C3A 1.468(9) . ?
C8B C7B 1.390(9) . ?
C8B C9B 1.362(9) . ?
C4B H4B 0.9300 . ?
C3A H3AA 0.9300 . ?
C3A C4A 1.325(8) . ?
C120 C125 1.394(10) . ?
C120 C121 1.387(10) . ?
C7B C6B 1.386(8) . ?
C110 C111 1.371(10) . ?
C110 C115 1.373(10) . ?
C5A C6A 1.400(9) . ?
C5A C4A 1.449(9) . ?
C5A C10A 1.388(10) . ?
C10B H10B 0.9300 . ?
C10B C9B 1.384(8) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.339(9) . ?
C4A H4A 0.9300 . ?
C6B H6B 0.9300 . ?
C210 C211 1.411(10) . ?
C210 C215 1.389(9) . ?
C211 H211 0.9300 . ?
C211 C212 1.355(10) . ?
C9B H9B 0.9300 . ?
C7A C8A 1.412(10) . ?
C220 C221 1.375(10) . ?
C220 C225 1.377(10) . ?
C125 H125 0.9300 . ?
C125 C124 1.410(13) . ?
C10A H10A 0.9300 . ?
C10A C9A 1.366(10) . ?
C111 H111 0.9300 . ?
C111 C112 1.354(10) . ?
C221 H221 0.9300 . ?
C221 C222 1.372(11) . ?
C115 H115 0.9300 . ?
C115 C114 1.371(12) . ?
C012 H01A 0.9700 . ?
C012 H01B 0.9700 . ?
C012 C013 1.517(10) . ?
C012 C01C 1.492(10) . ?
C013 H01C 0.9700 . ?
C013 H01D 0.9700 . ?
C212 H212 0.9300 . ?
C212 C213 1.374(12) . ?
C015 H01E 0.9700 . ?
C015 H01F 0.9700 . ?
C015 C01C 1.509(11) . ?
C225 H225 0.9300 . ?
C225 C224 1.353(10) . ?
C224 H224 0.9300 . ?
C224 C223 1.393(12) . ?
C121 H121 0.9300 . ?
C121 C122 1.332(12) . ?
C8A C9A 1.380(10) . ?
C9A H9A 0.9300 . ?
C01C H01G 0.9700 . ?
C01C H01H 0.9700 . ?
C113 H113 0.9300 . ?
C113 C114 1.350(13) . ?
C113 C112 1.391(13) . ?
C114 H114 0.9300 . ?
C215 H215 0.9300 . ?
C215 C214 1.335(12) . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C112 H112 0.9300 . ?
C223 H223 0.9300 . ?
C223 C222 1.343(12) . ?
C222 H222 0.9300 . ?
C214 H214 0.9300 . ?
C214 C213 1.364(13) . ?
C213 H213 0.9300 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C124 H124 0.9300 . ?
C124 C123 1.373(15) . ?
C122 H122 0.9300 . ?
C122 C123 1.374(13) . ?
C123 H123 0.9300 . ?
P3 F3 1.492(7) . ?
P3 F4 1.539(6) . ?
P3 F1 1.536(7) . ?
P3 F2 1.567(6) . ?
P3 F6 1.506(8) . ?
P3 F5 1.547(8) . ?
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
Pd1 P1 C120 C125 -120.5(6) . . . . ?
Pd1 P1 C120 C121 54.4(6) . . . . ?
Pd1 P1 C110 C111 44.2(6) . . . . ?
Pd1 P1 C110 C115 -139.9(5) . . . . ?
Pd1 P1 C015 C01C -62.3(6) . . . . ?
Pd1 P2 C210 C211 -21.5(6) . . . . ?
Pd1 P2 C210 C215 165.4(6) . . . . ?
Pd1 P2 C220 C221 104.1(6) . . . . ?
Pd1 P2 C220 C225 -77.1(6) . . . . ?
Pd1 P2 C013 C012 -4.6(7) . . . . ?
Pd1 O1A C2A C1A 3.2(9) . . . . ?
Pd1 O1A C2A C3A -176.6(4) . . . . ?
Pd1 O1B C2B C1A -3.4(9) . . . . ?
Pd1 O1B C2B C3B 175.0(4) . . . . ?
P1 C120 C125 C124 176.4(7) . . . . ?
P1 C120 C121 C122 -177.1(7) . . . . ?
P1 C110 C111 C112 177.3(6) . . . . ?
P1 C110 C115 C114 -178.0(6) . . . . ?
P1 C015 C01C C012 59.1(8) . . . . ?
P2 C210 C211 C212 -174.2(6) . . . . ?
P2 C210 C215 C214 174.9(7) . . . . ?
P2 C220 C221 C222 176.1(7) . . . . ?
P2 C220 C225 C224 -176.0(6) . . . . ?
O1A C2A C3A C4A 4.3(9) . . . . ?
O3B C8B C7B O2B 1.1(10) . . . . ?
O3B C8B C7B C6B -179.2(6) . . . . ?
O3B C8B C9B C10B 179.2(6) . . . . ?
O2B C7B C6B C5B 179.9(7) . . . . ?
O2A C7A C8A O3A 2.2(11) . . . . ?
O2A C7A C8A C9A -179.4(7) . . . . ?
O3A C8A C9A C10A -178.7(8) . . . . ?
C1A C2A C3A C4A -175.5(6) . . . . ?
C5B C10B C9B C8B 0.0(11) . . . . ?
C2A C1A C2B O1B 3.7(11) . . . . ?
C2A C1A C2B C3B -174.7(6) . . . . ?
C2A C3A C4A C5A 176.1(6) . . . . ?
C8B C7B C6B C5B 0.2(11) . . . . ?
C4B C5B C10B C9B -178.4(6) . . . . ?
C4B C5B C6B C7B 178.4(6) . . . . ?
C4B C3B C2B O1B 0.0(9) . . . . ?
C4B C3B C2B C1A 178.5(7) . . . . ?
C120 P1 C110 C111 160.9(6) . . . . ?
C120 P1 C110 C115 -23.2(7) . . . . ?
C120 P1 C015 C01C 175.5(5) . . . . ?
C120 C125 C124 C123 -0.4(15) . . . . ?
C120 C121 C122 C123 1.7(15) . . . . ?
C7B C8B C9B C10B 0.2(10) . . . . ?
C110 P1 C120 C125 121.1(6) . . . . ?
C110 P1 C120 C121 -64.0(7) . . . . ?
C110 P1 C015 C01C 62.4(6) . . . . ?
C110 C111 C112 C113 -0.5(13) . . . . ?
C110 C115 C114 C113 2.1(13) . . . . ?
C5A C6A C7A O2A 178.4(7) . . . . ?
C5A C6A C7A C8A 1.8(11) . . . . ?
C5A C10A C9A C8A -2.7(13) . . . . ?
C2B C1A C2A O1A -3.7(12) . . . . ?
C2B C1A C2A C3A 176.1(6) . . . . ?
C2B C3B C4B C5B -178.9(6) . . . . ?
C10B C5B C4B C3B 2.8(11) . . . . ?
C10B C5B C6B C7B 0.0(10) . . . . ?
C6A C5A C4A C3A 170.1(7) . . . . ?
C6A C5A C10A C9A 1.9(11) . . . . ?
C6A C7A C8A O3A 179.2(7) . . . . ?
C6A C7A C8A C9A -2.4(12) . . . . ?
C4A C5A C6A C7A -177.1(6) . . . . ?
C4A C5A C10A C9A 177.3(7) . . . . ?
C6B C5B C4B C3B -175.5(7) . . . . ?
C6B C5B C10B C9B -0.1(10) . . . . ?
C210 P2 C220 C221 -19.3(7) . . . . ?
C210 P2 C220 C225 159.5(5) . . . . ?
C210 P2 C013 C012 122.4(6) . . . . ?
C210 C211 C212 C213 0.4(12) . . . . ?
C210 C215 C214 C213 -2.4(15) . . . . ?
C211 C210 C215 C214 1.6(12) . . . . ?
C211 C212 C213 C214 -1.2(14) . . . . ?
C9B C8B C7B O2B 180.0(6) . . . . ?
C9B C8B C7B C6B -0.3(11) . . . . ?
C7A C8A C9A C10A 2.8(13) . . . . ?
C220 P2 C210 C211 101.2(6) . . . . ?
C220 P2 C210 C215 -71.8(7) . . . . ?
C220 P2 C013 C012 -127.7(6) . . . . ?
C220 C221 C222 C223 -0.4(15) . . . . ?
C220 C225 C224 C223 0.2(12) . . . . ?
C125 C120 C121 C122 -2.2(13) . . . . ?
C125 C124 C123 C122 0.0(17) . . . . ?
C10A C5A C6A C7A -1.6(11) . . . . ?
C10A C5A C4A C3A -5.2(11) . . . . ?
C111 C110 C115 C114 -2.0(11) . . . . ?
C221 C220 C225 C224 2.8(11) . . . . ?
C115 C110 C111 C112 1.2(11) . . . . ?
C013 P2 C210 C211 -150.0(5) . . . . ?
C013 P2 C210 C215 36.9(7) . . . . ?
C013 P2 C220 C221 -130.3(7) . . . . ?
C013 P2 C220 C225 48.5(6) . . . . ?
C013 C012 C01C C015 45.8(9) . . . . ?
C015 P1 C120 C125 9.2(7) . . . . ?
C015 P1 C120 C121 -175.9(6) . . . . ?
C015 P1 C110 C111 -86.3(6) . . . . ?
C015 P1 C110 C115 89.6(6) . . . . ?
C225 C220 C221 C222 -2.7(12) . . . . ?
C225 C224 C223 C222 -3.3(13) . . . . ?
C224 C223 C222 C221 3.4(14) . . . . ?
C121 C120 C125 C124 1.5(12) . . . . ?
C121 C122 C123 C124 -0.6(17) . . . . ?
C01C C012 C013 P2 -85.2(8) . . . . ?
C114 C113 C112 C111 0.6(13) . . . . ?
C215 C210 C211 C212 -0.6(11) . . . . ?
C215 C214 C213 C212 2.1(15) . . . . ?
C11A O2A C7A C6A 1.1(11) . . . . ?
C11A O2A C7A C8A 177.8(7) . . . . ?
C112 C113 C114 C115 -1.4(14) . . . . ?
C11B O2B C7B C8B -179.5(8) . . . . ?
C11B O2B C7B C6B 0.7(12) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-12.5908 1.1514 5.3469 0.5422 -0.4882 0.6839
12.6994 -2.8287 -3.0036 -0.5890 0.5304 -0.6097
-1.2182 -18.1258 -4.6768 0.6409 0.7118 0.2873
1.1678 -17.2254 24.0367 -0.4836 0.4355 0.7593
-2.1350 17.3219 -23.6376 0.5255 -0.4731 -0.7071
2.4523 19.0421 0.6041 -0.5985 -0.6647 -0.4472
7.2671 6.3599 -23.4965 0.2116 0.2350 -0.9487
1.4390 18.3268 3.9669 -0.6348 -0.7050 -0.3162
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.000 0.000 317.2 48.3 '4.8 H2O'
2 0.500 0.000 0.500 40.9 13.5 '1.4 H2O'
