#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:55:18 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296571 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/63/7716371.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_7716371
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         'C47 H43 O6 P2 Pd, F6 P, 0.6[CHCl3]'
_chemical_formula_sum            'C47 H43 F6 O6 P3 Pd'
_chemical_formula_weight         1017.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-27
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-04-02 deposited with the CCDC.	2024-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.924(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0940(2)
_cell_length_b                   22.4280(3)
_cell_length_c                   16.0300(3)
_cell_measurement_reflns_used    51698
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.6260
_cell_measurement_theta_min      2.2740
_cell_volume                     4666.90(14)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00   5.00   0.50   15.00    --   -5.51 -19.00-180.00  168
  2  ω    -23.00  27.00   0.50   15.00    --   -5.51 -99.00  60.00  100
  3  ω    -23.00  27.00   0.50   15.00    --   -5.51 -99.00 -90.00  100
  4  ω    -19.00  67.00   0.50   15.00    --   -5.51  57.00  30.00  172
  5  ω    -23.00  27.00   0.50   15.00    --   -5.51 -99.00-120.00  100
  6  ω    -16.00  67.00   0.50   15.00    --   -5.51  38.00 150.00  166
  7  ω    -16.00  67.00   0.50   15.00    --   -5.51  38.00-180.00  166
  8  ω    -27.00  67.00   0.50   15.00    --   -5.51  77.00 -30.00  188
  9  ω    -16.00  69.00   0.50   15.00    --   -5.51  19.00 -90.00  170
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0379325000
_diffrn_orient_matrix_UB_12      -0.0214402000
_diffrn_orient_matrix_UB_13      0.0237017000
_diffrn_orient_matrix_UB_21      -0.0349227000
_diffrn_orient_matrix_UB_22      -0.0232450000
_diffrn_orient_matrix_UB_23      -0.0219415000
_diffrn_orient_matrix_UB_31      0.0180828000
_diffrn_orient_matrix_UB_32      0.0000577000
_diffrn_orient_matrix_UB_33      -0.0355688000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            94656
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.750
_diffrn_reflns_theta_min         1.871
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_description       block
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.105
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         8938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0288P)²+4.8220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0722
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7970
_reflns_number_total             8938
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01045k2.cif
_cod_data_source_block           A2
_cod_depositor_comments
'Adding full bibliography for 7716368--7716371.cif.'
_cod_database_code               7716371
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Pd1 P3 O4 C33 H44 F6'
_chemical_oxdiff_usercomment     'Alzir - Jocely - curcumina'
_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   0.942
_shelx_estimated_absorpt_t_min   0.906
_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.a Secondary CH2 refined with riding coordinates:
 C100(H10A,H10B), C200(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5A), C7(H7A), C10(H10), C11(H11), C13(H13), C14(H14),
 C16(H16), C19(H19), C20(H20), C112(H112), C113(H113), C114(H114), C115(H115),
 C116(H116), C122(H122), C123(H123), C124(H124), C125(H125), C126(H126),
 C212(H212), C213(H213), C214(H214), C215(H215), C216(H216), C222(H222),
 C223(H223), C224(H224), C225(H225), C226(H226)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C21(H21A,H21B,H21C)
2.d Idealised tetrahedral OH refined as rotating group:
 O5(H5), O7(H7)
;
_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 1.522
_oxdiff_exptl_absorpt_empirical_full_min 0.550
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.68151(2) 0.68208(2) 0.68880(2) 0.02169(5) Uani 1 1 d . . . . .
P1 P 0.79331(4) 0.74796(2) 0.67788(3) 0.01933(11) Uani 1 1 d . . . . .
P2 P 0.74299(4) 0.70535(2) 0.83531(4) 0.02397(12) Uani 1 1 d . . . . .
O1 O 0.57636(12) 0.62481(7) 0.70474(10) 0.0292(3) Uani 1 1 d . . . . .
O3 O 0.64162(11) 0.66066(7) 0.55517(10) 0.0260(3) Uani 1 1 d . . . . .
O4 O 0.44998(12) 0.53216(7) 0.08087(10) 0.0320(3) Uani 1 1 d . . . . .
O5 O 0.59361(14) 0.57716(7) 0.02954(11) 0.0359(4) Uani 1 1 d . . . . .
H5 H 0.548459 0.551050 0.005457 0.054 Uiso 1 1 calc R U . . .
O6 O 0.08275(12) 0.45879(7) 0.62409(11) 0.0330(4) Uani 1 1 d . . . . .
O7 O 0.06256(12) 0.48446(8) 0.77798(11) 0.0336(4) Uani 1 1 d . . . . .
H7 H 0.019556 0.471233 0.728743 0.050 Uiso 1 1 calc R U . . .
C1 C 0.51472(16) 0.59338(9) 0.63839(15) 0.0246(4) Uani 1 1 d . . . . .
C2 C 0.51547(16) 0.58856(9) 0.55203(14) 0.0247(4) Uani 1 1 d . . . . .
H2 H 0.469042 0.560271 0.513071 0.030 Uiso 1 1 calc R U . . .
C3 C 0.57568(15) 0.61996(9) 0.51526(14) 0.0224(4) Uani 1 1 d . . . . .
C4 C 0.55992(16) 0.60594(9) 0.42141(14) 0.0236(4) Uani 1 1 d . . . . .
H4 H 0.508332 0.577708 0.389373 0.028 Uiso 1 1 calc R U . . .
C5 C 0.61458(16) 0.63095(9) 0.37879(14) 0.0231(4) Uani 1 1 d . . . . .
H5A H 0.664465 0.659802 0.411690 0.028 Uiso 1 1 calc R U . . .
C6 C 0.60506(16) 0.61821(9) 0.28644(14) 0.0232(4) Uani 1 1 d . . . . .
C7 C 0.52481(16) 0.58234(9) 0.22746(14) 0.0239(4) Uani 1 1 d . . . . .
H7A H 0.472999 0.567706 0.246218 0.029 Uiso 1 1 calc R U . . .
C8 C 0.52148(17) 0.56847(9) 0.14243(14) 0.0265(4) Uani 1 1 d . . . . .
C9 C 0.59636(18) 0.59067(9) 0.11338(15) 0.0285(5) Uani 1 1 d . . . . .
C10 C 0.67394(18) 0.62675(9) 0.16988(15) 0.0292(5) Uani 1 1 d . . . . .
H10 H 0.724334 0.642308 0.150080 0.035 Uiso 1 1 calc R U . . .
C11 C 0.67829(17) 0.64034(9) 0.25605(15) 0.0264(4) Uani 1 1 d . . . . .
H11 H 0.732101 0.665119 0.294767 0.032 Uiso 1 1 calc R U . . .
C12 C 0.36278(18) 0.51490(12) 0.10081(17) 0.0363(5) Uani 1 1 d . . . . .
H12A H 0.315612 0.490798 0.050864 0.054 Uiso 1 1 calc R U . . .
H12B H 0.326908 0.550655 0.108300 0.054 Uiso 1 1 calc R U . . .
H12C H 0.386392 0.491487 0.156839 0.054 Uiso 1 1 calc R U . . .
C13 C 0.43202(16) 0.56181(9) 0.65364(15) 0.0252(4) Uani 1 1 d . . . . .
H13 H 0.389874 0.535429 0.607818 0.030 Uiso 1 1 calc R U . . .
C14 C 0.41230(16) 0.56796(9) 0.72843(15) 0.0259(4) Uani 1 1 d . . . . .
H14 H 0.460782 0.589830 0.777190 0.031 Uiso 1 1 calc R U . . .
C15 C 0.32295(16) 0.54402(9) 0.74158(15) 0.0246(4) Uani 1 1 d . . . . .
C16 C 0.24685(16) 0.51160(9) 0.67296(14) 0.0244(4) Uani 1 1 d . . . . .
H16 H 0.254300 0.503871 0.617556 0.029 Uiso 1 1 calc R U . . .
C17 C 0.16170(16) 0.49102(9) 0.68560(14) 0.0247(4) Uani 1 1 d . . . . .
C18 C 0.14899(16) 0.50254(10) 0.76644(15) 0.0266(4) Uani 1 1 d . . . . .
C19 C 0.22450(16) 0.53338(10) 0.83497(14) 0.0276(5) Uani 1 1 d . . . . .
H19 H 0.217378 0.540401 0.890687 0.033 Uiso 1 1 calc R U . . .
C20 C 0.31080(16) 0.55412(10) 0.82243(14) 0.0264(4) Uani 1 1 d . . . . .
H20 H 0.362262 0.575505 0.869730 0.032 Uiso 1 1 calc R U . . .
C21 C 0.0921(2) 0.44308(12) 0.54124(16) 0.0378(6) Uani 1 1 d . . . . .
H21A H 0.032037 0.419512 0.503731 0.057 Uiso 1 1 calc R U . . .
H21B H 0.154851 0.419541 0.554496 0.057 Uiso 1 1 calc R U . . .
H21C H 0.095697 0.479413 0.508646 0.057 Uiso 1 1 calc R U . . .
C100 C 0.83332(17) 0.79788(9) 0.77581(14) 0.0239(4) Uani 1 1 d . . . . .
H10A H 0.899109 0.817552 0.783554 0.029 Uiso 1 1 calc R U . . .
H10B H 0.780574 0.829147 0.766433 0.029 Uiso 1 1 calc R U . . .
C111 C 0.90616(15) 0.71223(9) 0.67378(13) 0.0205(4) Uani 1 1 d . . . . .
C112 C 0.99092(16) 0.74526(9) 0.67584(15) 0.0259(4) Uani 1 1 d . . . . .
H112 H 0.990551 0.787495 0.680240 0.031 Uiso 1 1 calc R U . . .
C113 C 1.07580(17) 0.71618(10) 0.67142(17) 0.0325(5) Uani 1 1 d . . . . .
H113 H 1.133321 0.738618 0.672216 0.039 Uiso 1 1 calc R U . . .
C114 C 1.07692(17) 0.65449(10) 0.66586(15) 0.0300(5) Uani 1 1 d . . . . .
H114 H 1.135406 0.634746 0.663382 0.036 Uiso 1 1 calc R U . . .
C115 C 0.99295(17) 0.62165(9) 0.66391(14) 0.0271(4) Uani 1 1 d . . . . .
H115 H 0.993950 0.579395 0.660153 0.032 Uiso 1 1 calc R U . . .
C116 C 0.90742(16) 0.65024(9) 0.66742(14) 0.0238(4) Uani 1 1 d . . . . .
H116 H 0.849632 0.627602 0.665505 0.029 Uiso 1 1 calc R U . . .
C121 C 0.73665(15) 0.79199(9) 0.57623(14) 0.0224(4) Uani 1 1 d . . . . .
C122 C 0.75892(18) 0.78064(11) 0.50092(15) 0.0336(5) Uani 1 1 d . . . . .
H122 H 0.812037 0.753285 0.505086 0.040 Uiso 1 1 calc R U . . .
C123 C 0.7041(2) 0.80900(13) 0.41950(17) 0.0447(6) Uani 1 1 d . . . . .
H123 H 0.720191 0.801434 0.368175 0.054 Uiso 1 1 calc R U . . .
C124 C 0.62570(19) 0.84845(12) 0.41296(17) 0.0414(6) Uani 1 1 d . . . . .
H124 H 0.587216 0.867287 0.356812 0.050 Uiso 1 1 calc R U . . .
C125 C 0.60374(19) 0.86027(11) 0.48720(19) 0.0401(6) Uani 1 1 d . . . . .
H125 H 0.550600 0.887744 0.482541 0.048 Uiso 1 1 calc R U . . .
C126 C 0.65847(18) 0.83246(10) 0.56929(17) 0.0336(5) Uani 1 1 d . . . . .
H126 H 0.642857 0.840885 0.620633 0.040 Uiso 1 1 calc R U . . .
C200 C 0.84678(17) 0.76115(10) 0.86051(14) 0.0269(4) Uani 1 1 d . . . . .
H20A H 0.845827 0.788087 0.909097 0.032 Uiso 1 1 calc R U . . .
H20B H 0.914320 0.740657 0.882425 0.032 Uiso 1 1 calc R U . . .
C211 C 0.80017(18) 0.64139(10) 0.90527(15) 0.0295(5) Uani 1 1 d . . . . .
C212 C 0.81405(17) 0.58891(10) 0.86606(16) 0.0309(5) Uani 1 1 d . . . . .
H212 H 0.790215 0.585808 0.802034 0.037 Uiso 1 1 calc R U . . .
C213 C 0.86260(18) 0.54097(10) 0.92006(18) 0.0361(5) Uani 1 1 d . . . . .
H213 H 0.872610 0.505094 0.893041 0.043 Uiso 1 1 calc R U . . .
C214 C 0.89647(19) 0.54506(11) 1.01282(18) 0.0390(6) Uani 1 1 d . . . . .
H214 H 0.930006 0.512092 1.049742 0.047 Uiso 1 1 calc R U . . .
C215 C 0.8818(3) 0.59673(14) 1.05190(19) 0.0578(9) Uani 1 1 d . . . . .
H215 H 0.904621 0.599375 1.115906 0.069 Uiso 1 1 calc R U . . .
C216 C 0.8338(3) 0.64502(13) 0.99845(18) 0.0567(9) Uani 1 1 d . . . . .
H216 H 0.823911 0.680767 1.025838 0.068 Uiso 1 1 calc R U . . .
C221 C 0.64658(18) 0.73365(10) 0.87348(15) 0.0289(5) Uani 1 1 d . . . . .
C222 C 0.59269(19) 0.69479(10) 0.90705(15) 0.0317(5) Uani 1 1 d . . . . .
H222 H 0.607695 0.653338 0.911036 0.038 Uiso 1 1 calc R U . . .
C223 C 0.5177(2) 0.71619(11) 0.93450(18) 0.0385(6) Uani 1 1 d . . . . .
H223 H 0.482387 0.689597 0.958564 0.046 Uiso 1 1 calc R U . . .
C224 C 0.4941(3) 0.77601(12) 0.9271(2) 0.0571(9) Uani 1 1 d . . . . .
H224 H 0.442517 0.790673 0.946158 0.069 Uiso 1 1 calc R U . . .
C225 C 0.5453(3) 0.81483(12) 0.8918(3) 0.0706(12) Uani 1 1 d . . . . .
H225 H 0.527984 0.855980 0.885733 0.085 Uiso 1 1 calc R U . . .
C226 C 0.6218(2) 0.79375(11) 0.8655(2) 0.0494(7) Uani 1 1 d . . . . .
H226 H 0.657329 0.820547 0.841868 0.059 Uiso 1 1 calc R U . . .
P3 P -0.22606(4) 0.46213(2) 0.65511(4) 0.02844(13) Uani 1 1 d . . . . .
F1 F -0.16885(12) 0.52131(6) 0.70388(10) 0.0421(3) Uani 1 1 d . . . . .
F2 F -0.28238(11) 0.40236(6) 0.60714(10) 0.0442(4) Uani 1 1 d . . . . .
F3 F -0.27852(12) 0.49718(7) 0.56203(10) 0.0467(4) Uani 1 1 d . . . . .
F4 F -0.12901(11) 0.44657(7) 0.63032(10) 0.0425(3) Uani 1 1 d . . . . .
F5 F -0.17237(12) 0.42580(7) 0.74835(10) 0.0469(4) Uani 1 1 d . . . . .
F6 F -0.32112(12) 0.47753(8) 0.68168(12) 0.0540(4) Uani 1 1 d . . . . .
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
-2 1 2 0.0926
2 -1 -2 0.0459
-4 22 -13 0.0452
3 -21 14 0.0569
-14 -19 -3 0.0809
18 14 -11 0.0403
2 16 17 0.0769
-1 -15 -18 0.0665
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 86.01(2) . . ?
O1 Pd1 P1 176.25(4) . . ?
O1 Pd1 P2 91.07(4) . . ?
O3 Pd1 P1 89.30(4) . . ?
O3 Pd1 P2 173.61(4) . . ?
O3 Pd1 O1 93.79(6) . . ?
C100 P1 Pd1 109.35(7) . . ?
C111 P1 Pd1 111.75(7) . . ?
C111 P1 C100 108.76(10) . . ?
C121 P1 Pd1 110.98(7) . . ?
C121 P1 C100 108.67(10) . . ?
C121 P1 C111 107.24(9) . . ?
C200 P2 Pd1 109.85(7) . . ?
C211 P2 Pd1 111.41(8) . . ?
C211 P2 C200 106.18(11) . . ?
C211 P2 C221 106.32(10) . . ?
C221 P2 Pd1 113.85(8) . . ?
C221 P2 C200 108.89(10) . . ?
C1 O1 Pd1 121.80(13) . . ?
C3 O3 Pd1 122.63(13) . . ?
C8 O4 C12 116.88(17) . . ?
C9 O5 H5 109.5 . . ?
C17 O6 C21 117.14(17) . . ?
C18 O7 H7 109.5 . . ?
O1 C1 C2 126.77(19) . . ?
O1 C1 C13 116.83(18) . . ?
C2 C1 C13 116.32(19) . . ?
C1 C2 H2 115.8 . . ?
C1 C2 C3 128.4(2) . . ?
C3 C2 H2 115.8 . . ?
O3 C3 C2 126.12(19) . . ?
O3 C3 C4 117.09(18) . . ?
C2 C3 C4 116.77(18) . . ?
C3 C4 H4 118.4 . . ?
C5 C4 C3 123.20(19) . . ?
C5 C4 H4 118.4 . . ?
C4 C5 H5A 116.8 . . ?
C4 C5 C6 126.32(19) . . ?
C6 C5 H5A 116.8 . . ?
C7 C6 C5 121.59(19) . . ?
C11 C6 C5 119.76(19) . . ?
C11 C6 C7 118.62(19) . . ?
C6 C7 H7A 120.0 . . ?
C8 C7 C6 120.0(2) . . ?
C8 C7 H7A 120.0 . . ?
O4 C8 C7 125.3(2) . . ?
O4 C8 C9 114.19(18) . . ?
C7 C8 C9 120.5(2) . . ?
O5 C9 C8 120.9(2) . . ?
O5 C9 C10 119.3(2) . . ?
C10 C9 C8 119.87(19) . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(2) . . ?
C11 C10 H10 120.1 . . ?
C6 C11 H11 119.4 . . ?
C10 C11 C6 121.1(2) . . ?
C10 C11 H11 119.4 . . ?
O4 C12 H12A 109.5 . . ?
O4 C12 H12B 109.5 . . ?
O4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 C13 H13 118.1 . . ?
C14 C13 C1 123.8(2) . . ?
C14 C13 H13 118.1 . . ?
C13 C14 H14 117.1 . . ?
C13 C14 C15 125.7(2) . . ?
C15 C14 H14 117.1 . . ?
C16 C15 C14 121.12(19) . . ?
C20 C15 C14 120.1(2) . . ?
C20 C15 C16 118.75(19) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.24(19) . . ?
C17 C16 H16 119.9 . . ?
O6 C17 C16 125.64(19) . . ?
O6 C17 C18 113.74(18) . . ?
C16 C17 C18 120.6(2) . . ?
O7 C18 C17 120.9(2) . . ?
O7 C18 C19 119.58(19) . . ?
C19 C18 C17 119.47(19) . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(2) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 H20 119.6 . . ?
C19 C20 C15 120.9(2) . . ?
C19 C20 H20 119.6 . . ?
O6 C21 H21A 109.5 . . ?
O6 C21 H21B 109.5 . . ?
O6 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P1 C100 H10A 109.9 . . ?
P1 C100 H10B 109.9 . . ?
H10A C100 H10B 108.3 . . ?
C200 C100 P1 108.73(14) . . ?
C200 C100 H10A 109.9 . . ?
C200 C100 H10B 109.9 . . ?
C112 C111 P1 121.46(15) . . ?
C116 C111 P1 118.80(15) . . ?
C116 C111 C112 119.73(19) . . ?
C111 C112 H112 120.1 . . ?
C113 C112 C111 119.8(2) . . ?
C113 C112 H112 120.1 . . ?
C112 C113 H113 119.9 . . ?
C114 C113 C112 120.2(2) . . ?
C114 C113 H113 119.9 . . ?
C113 C114 H114 120.0 . . ?
C115 C114 C113 120.1(2) . . ?
C115 C114 H114 120.0 . . ?
C114 C115 H115 119.9 . . ?
C114 C115 C116 120.2(2) . . ?
C116 C115 H115 119.9 . . ?
C111 C116 H116 120.0 . . ?
C115 C116 C111 120.02(19) . . ?
C115 C116 H116 120.0 . . ?
C122 C121 P1 121.07(17) . . ?
C122 C121 C126 119.3(2) . . ?
C126 C121 P1 119.02(16) . . ?
C121 C122 H122 119.8 . . ?
C121 C122 C123 120.3(2) . . ?
C123 C122 H122 119.8 . . ?
C122 C123 H123 120.0 . . ?
C122 C123 C124 120.0(2) . . ?
C124 C123 H123 120.0 . . ?
C123 C124 H124 119.9 . . ?
C125 C124 C123 120.1(2) . . ?
C125 C124 H124 119.9 . . ?
C124 C125 H125 119.7 . . ?
C124 C125 C126 120.5(2) . . ?
C126 C125 H125 119.7 . . ?
C121 C126 H126 120.1 . . ?
C125 C126 C121 119.8(2) . . ?
C125 C126 H126 120.1 . . ?
P2 C200 H20A 109.5 . . ?
P2 C200 H20B 109.5 . . ?
C100 C200 P2 110.84(15) . . ?
C100 C200 H20A 109.5 . . ?
C100 C200 H20B 109.5 . . ?
H20A C200 H20B 108.1 . . ?
C212 C211 P2 120.10(18) . . ?
C216 C211 P2 120.43(18) . . ?
C216 C211 C212 119.4(2) . . ?
C211 C212 H212 120.0 . . ?
C213 C212 C211 120.0(2) . . ?
C213 C212 H212 120.0 . . ?
C212 C213 H213 119.9 . . ?
C214 C213 C212 120.2(2) . . ?
C214 C213 H213 119.9 . . ?
C213 C214 H214 120.0 . . ?
C215 C214 C213 120.0(2) . . ?
C215 C214 H214 120.0 . . ?
C214 C215 H215 119.9 . . ?
C214 C215 C216 120.2(3) . . ?
C216 C215 H215 119.9 . . ?
C211 C216 C215 120.2(3) . . ?
C211 C216 H216 119.9 . . ?
C215 C216 H216 119.9 . . ?
C222 C221 P2 120.33(17) . . ?
C226 C221 P2 120.36(17) . . ?
C226 C221 C222 119.2(2) . . ?
C221 C222 H222 119.8 . . ?
C223 C222 C221 120.4(2) . . ?
C223 C222 H222 119.8 . . ?
C222 C223 H223 119.9 . . ?
C224 C223 C222 120.1(2) . . ?
C224 C223 H223 119.9 . . ?
C223 C224 H224 120.0 . . ?
C223 C224 C225 120.1(2) . . ?
C225 C224 H224 120.0 . . ?
C224 C225 H225 119.9 . . ?
C224 C225 C226 120.1(3) . . ?
C226 C225 H225 119.9 . . ?
C221 C226 H226 120.0 . . ?
C225 C226 C221 120.1(2) . . ?
C225 C226 H226 120.0 . . ?
F1 P3 F2 179.31(10) . . ?
F1 P3 F4 89.16(8) . . ?
F1 P3 F5 90.06(8) . . ?
F1 P3 F6 90.34(9) . . ?
F2 P3 F4 90.57(8) . . ?
F2 P3 F5 89.30(8) . . ?
F3 P3 F1 90.58(8) . . ?
F3 P3 F2 90.06(8) . . ?
F3 P3 F4 90.28(9) . . ?
F3 P3 F5 179.00(10) . . ?
F3 P3 F6 90.67(9) . . ?
F4 P3 F5 88.97(9) . . ?
F6 P3 F2 89.93(9) . . ?
F6 P3 F4 178.93(10) . . ?
F6 P3 F5 90.09(9) . . ?
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 2.2162(5) . ?
Pd1 P2 2.2257(6) . ?
Pd1 O1 2.0509(14) . ?
Pd1 O3 2.0486(14) . ?
P1 C100 1.829(2) . ?
P1 C111 1.805(2) . ?
P1 C121 1.804(2) . ?
P2 C200 1.846(2) . ?
P2 C211 1.806(2) . ?
P2 C221 1.809(2) . ?
O1 C1 1.290(3) . ?
O3 C3 1.282(2) . ?
O4 C8 1.370(3) . ?
O4 C12 1.438(3) . ?
O5 H5 0.8400 . ?
O5 C9 1.364(3) . ?
O6 C17 1.370(3) . ?
O6 C21 1.429(3) . ?
O7 H7 0.8400 . ?
O7 C18 1.363(3) . ?
C1 C2 1.393(3) . ?
C1 C13 1.463(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.397(3) . ?
C3 C4 1.467(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.336(3) . ?
C5 H5A 0.9500 . ?
C5 C6 1.462(3) . ?
C6 C7 1.410(3) . ?
C6 C11 1.393(3) . ?
C7 H7A 0.9500 . ?
C7 C8 1.381(3) . ?
C8 C9 1.400(3) . ?
C9 C10 1.378(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(3) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.339(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.458(3) . ?
C15 C16 1.404(3) . ?
C15 C20 1.390(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.373(3) . ?
C17 C18 1.400(3) . ?
C18 C19 1.381(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(3) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C200 1.535(3) . ?
C111 C112 1.395(3) . ?
C111 C116 1.395(3) . ?
C112 H112 0.9500 . ?
C112 C113 1.388(3) . ?
C113 H113 0.9500 . ?
C113 C114 1.387(3) . ?
C114 H114 0.9500 . ?
C114 C115 1.384(3) . ?
C115 H115 0.9500 . ?
C115 C116 1.386(3) . ?
C116 H116 0.9500 . ?
C121 C122 1.384(3) . ?
C121 C126 1.398(3) . ?
C122 H122 0.9500 . ?
C122 C123 1.385(3) . ?
C123 H123 0.9500 . ?
C123 C124 1.387(4) . ?
C124 H124 0.9500 . ?
C124 C125 1.367(4) . ?
C125 H125 0.9500 . ?
C125 C126 1.387(3) . ?
C126 H126 0.9500 . ?
C200 H20A 0.9900 . ?
C200 H20B 0.9900 . ?
C211 C212 1.384(3) . ?
C211 C216 1.382(3) . ?
C212 H212 0.9500 . ?
C212 C213 1.383(3) . ?
C213 H213 0.9500 . ?
C213 C214 1.376(4) . ?
C214 H214 0.9500 . ?
C214 C215 1.371(4) . ?
C215 H215 0.9500 . ?
C215 C216 1.383(4) . ?
C216 H216 0.9500 . ?
C221 C222 1.395(3) . ?
C221 C226 1.386(3) . ?
C222 H222 0.9500 . ?
C222 C223 1.379(3) . ?
C223 H223 0.9500 . ?
C223 C224 1.377(4) . ?
C224 H224 0.9500 . ?
C224 C225 1.384(4) . ?
C225 H225 0.9500 . ?
C225 C226 1.386(4) . ?
C226 H226 0.9500 . ?
P3 F1 1.5911(14) . ?
P3 F2 1.5946(15) . ?
P3 F3 1.5910(15) . ?
P3 F4 1.6044(14) . ?
P3 F5 1.6093(15) . ?
P3 F6 1.5938(15) . ?
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 C100 C200 39.73(16) . . . . ?
Pd1 P1 C111 C112 -173.63(15) . . . . ?
Pd1 P1 C111 C116 7.06(18) . . . . ?
Pd1 P1 C121 C122 -102.36(18) . . . . ?
Pd1 P1 C121 C126 68.65(19) . . . . ?
Pd1 P2 C200 C100 25.83(16) . . . . ?
Pd1 P2 C211 C212 8.7(2) . . . . ?
Pd1 P2 C211 C216 -173.6(2) . . . . ?
Pd1 P2 C221 C222 90.7(2) . . . . ?
Pd1 P2 C221 C226 -86.0(2) . . . . ?
Pd1 O1 C1 C2 6.5(3) . . . . ?
Pd1 O1 C1 C13 -170.13(14) . . . . ?
Pd1 O3 C3 C2 6.1(3) . . . . ?
Pd1 O3 C3 C4 -175.48(13) . . . . ?
P1 C100 C200 P2 -40.81(18) . . . . ?
P1 C111 C112 C113 -179.21(17) . . . . ?
P1 C111 C116 C115 179.83(16) . . . . ?
P1 C121 C122 C123 170.8(2) . . . . ?
P1 C121 C126 C125 -170.63(19) . . . . ?
P2 C211 C212 C213 176.70(18) . . . . ?
P2 C211 C216 C215 -177.0(3) . . . . ?
P2 C221 C222 C223 -178.7(2) . . . . ?
P2 C221 C226 C225 177.7(3) . . . . ?
O1 C1 C2 C3 -6.2(4) . . . . ?
O1 C1 C13 C14 5.9(3) . . . . ?
O3 C3 C4 C5 3.9(3) . . . . ?
O4 C8 C9 O5 1.5(3) . . . . ?
O4 C8 C9 C10 -178.65(19) . . . . ?
O5 C9 C10 C11 -179.29(19) . . . . ?
O6 C17 C18 O7 -2.5(3) . . . . ?
O6 C17 C18 C19 178.39(19) . . . . ?
O7 C18 C19 C20 -177.34(19) . . . . ?
C1 C2 C3 O3 -1.3(4) . . . . ?
C1 C2 C3 C4 -179.7(2) . . . . ?
C1 C13 C14 C15 171.1(2) . . . . ?
C2 C1 C13 C14 -171.1(2) . . . . ?
C2 C3 C4 C5 -177.6(2) . . . . ?
C3 C4 C5 C6 178.41(19) . . . . ?
C4 C5 C6 C7 8.6(3) . . . . ?
C4 C5 C6 C11 -169.5(2) . . . . ?
C5 C6 C7 C8 -176.35(19) . . . . ?
C5 C6 C11 C10 177.07(19) . . . . ?
C6 C7 C8 O4 177.18(19) . . . . ?
C6 C7 C8 C9 -1.2(3) . . . . ?
C7 C6 C11 C10 -1.1(3) . . . . ?
C7 C8 C9 O5 180.0(2) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C8 C9 C10 C11 0.8(3) . . . . ?
C9 C10 C11 C6 -0.2(3) . . . . ?
C11 C6 C7 C8 1.7(3) . . . . ?
C12 O4 C8 C7 10.3(3) . . . . ?
C12 O4 C8 C9 -171.25(19) . . . . ?
C13 C1 C2 C3 170.5(2) . . . . ?
C13 C14 C15 C16 -0.6(3) . . . . ?
C13 C14 C15 C20 -179.3(2) . . . . ?
C14 C15 C16 C17 -177.97(19) . . . . ?
C14 C15 C20 C19 177.82(19) . . . . ?
C15 C16 C17 O6 -179.70(19) . . . . ?
C15 C16 C17 C18 0.7(3) . . . . ?
C16 C15 C20 C19 -0.9(3) . . . . ?
C16 C17 C18 O7 177.17(19) . . . . ?
C16 C17 C18 C19 -1.9(3) . . . . ?
C17 C18 C19 C20 1.8(3) . . . . ?
C18 C19 C20 C15 -0.4(3) . . . . ?
C20 C15 C16 C17 0.8(3) . . . . ?
C21 O6 C17 C16 2.8(3) . . . . ?
C21 O6 C17 C18 -177.50(19) . . . . ?
C100 P1 C111 C112 -52.82(19) . . . . ?
C100 P1 C111 C116 127.88(16) . . . . ?
C100 P1 C121 C122 137.37(18) . . . . ?
C100 P1 C121 C126 -51.6(2) . . . . ?
C111 P1 C100 C200 -82.55(16) . . . . ?
C111 P1 C121 C122 20.0(2) . . . . ?
C111 P1 C121 C126 -169.03(17) . . . . ?
C111 C112 C113 C114 -0.6(3) . . . . ?
C112 C111 C116 C115 0.5(3) . . . . ?
C112 C113 C114 C115 0.5(4) . . . . ?
C113 C114 C115 C116 0.1(3) . . . . ?
C114 C115 C116 C111 -0.6(3) . . . . ?
C116 C111 C112 C113 0.1(3) . . . . ?
C121 P1 C100 C200 161.02(14) . . . . ?
C121 P1 C111 C112 64.53(19) . . . . ?
C121 P1 C111 C116 -114.78(16) . . . . ?
C121 C122 C123 C124 -0.7(4) . . . . ?
C122 C121 C126 C125 0.5(3) . . . . ?
C122 C123 C124 C125 1.3(4) . . . . ?
C123 C124 C125 C126 -0.9(4) . . . . ?
C124 C125 C126 C121 0.0(4) . . . . ?
C126 C121 C122 C123 -0.2(4) . . . . ?
C200 P2 C211 C212 -110.9(2) . . . . ?
C200 P2 C211 C216 66.8(3) . . . . ?
C200 P2 C221 C222 -146.37(19) . . . . ?
C200 P2 C221 C226 36.9(3) . . . . ?
C211 P2 C200 C100 146.42(15) . . . . ?
C211 P2 C221 C222 -32.3(2) . . . . ?
C211 P2 C221 C226 150.9(2) . . . . ?
C211 C212 C213 C214 0.6(3) . . . . ?
C212 C211 C216 C215 0.6(5) . . . . ?
C212 C213 C214 C215 0.2(4) . . . . ?
C213 C214 C215 C216 -0.6(5) . . . . ?
C214 C215 C216 C211 0.1(5) . . . . ?
C216 C211 C212 C213 -1.0(4) . . . . ?
C221 P2 C200 C100 -99.46(16) . . . . ?
C221 P2 C211 C212 133.26(19) . . . . ?
C221 P2 C211 C216 -49.1(3) . . . . ?
C221 C222 C223 C224 1.4(4) . . . . ?
C222 C221 C226 C225 0.9(5) . . . . ?
C222 C223 C224 C225 0.1(5) . . . . ?
C223 C224 C225 C226 -1.2(6) . . . . ?
C224 C225 C226 C221 0.6(6) . . . . ?
C226 C221 C222 C223 -1.9(4) . . . . ?
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
-1.9990 0.9991 1.9974 -0.0499 0.0028 -0.1071
1.9990 -0.9991 -1.9974 0.0499 -0.0028 0.1071
-4.3400 21.6006 -12.5810 -0.9259 -0.0745 0.3703
3.3581 -21.0482 13.6403 0.9020 0.0727 -0.4257
-13.7060 -18.7026 -2.6293 -0.1812 0.9711 -0.1554
17.7704 13.5120 -10.6417 0.1321 -0.7012 0.7006
2.4544 15.7972 16.7612 0.1517 -0.8207 -0.5509
-1.2284 -15.0380 -17.7219 -0.1442 0.7813 0.6073
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 0.151 0.218 0.860 118.2 32.9 '0.6 CHCl3'
2 -0.151 0.782 0.140 118.2 32.9 '0.6 CHCl3'
3 0.349 0.718 0.640 118.2 32.9 '0.6 CHCl3'
4 0.651 0.282 0.360 118.2 33.0 '0.6 CHCl3'
