#------------------------------------------------------------------------------
#$Date: 2024-01-06 10:44:31 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/28/7062814.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_7062814
loop_
_publ_author_name
'Pradhan, Sourav Ranjan'
'Murugavel, M.'
'Chitranshi, Sangya'
'Kim, Gakhyun'
'Kim, Dongho'
'Das, Mainak'
'Srinivasan, A.'
_publ_section_title
;
 Unveiling protonated form of 2,6-di-m-phenylpyridine embedded
 isosmaragdyrin analogue and its organo-Pd(ii) complex
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19987
_journal_page_last               19992
_journal_paper_doi               10.1039/D3NJ03432A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C52 H37 Cl F5 N3 Pd, 0.5[CH2Cl2], 0.35[C6H14]'
_chemical_formula_sum            'C54.6 H42.9 Cl2 F5 N3 Pd'
_chemical_formula_weight         1013.32
_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             2023-10-01
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-10-01 deposited with the CCDC.	2023-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                92.4420(10)
_cell_angle_beta                 111.581(2)
_cell_angle_gamma                102.638(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7701(2)
_cell_length_b                   13.7846(2)
_cell_length_c                   14.2357(2)
_cell_measurement_reflns_used    26604
_cell_measurement_temperature    112.6(5)
_cell_measurement_theta_max      76.3630
_cell_measurement_theta_min      3.3740
_cell_volume                     2252.78(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_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      112.60
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00 -13.00   0.50    0.75    --    0.00 146.00-147.00  100
  2  ω    -50.00  -2.00   0.50    0.75    --    0.00 125.00  46.00   96
  3  ω     82.00 163.00   0.50    3.00    --  102.08 146.00-147.00  162
  4  ω     39.00 118.00   0.50    3.00    --  102.08-125.00 -32.00  158
  5  ω     94.00 166.00   0.50    3.00    --  102.08 125.00  46.00  144
  6  ω     41.00 132.00   0.50    3.00    --  102.08-146.00 161.00  182
  7  ω    -67.00   1.00   0.50    0.75    --    0.00 -19.00   0.00  136
  8  ω     -1.00  67.00   0.50    0.75    --    0.00  19.00-150.00  136
  9  ω    -61.00  10.00   0.50    0.75    --    0.00 -57.00 -90.00  142
 10  ω    -10.00  61.00   0.50    0.75    --    0.00  57.00 120.00  142
 11  ω     -1.00  65.00   0.50    0.75    --    0.00  37.00   0.00  132
 12  ω     34.00 109.00   0.50    3.00    --  102.08 -94.00 -60.00  150
 13  ω     39.00 105.00   0.50    3.00    --  102.08 -45.00 -30.00  132
 14  ω     91.00 164.00   0.50    3.00    --  102.08  61.00 -60.00  146
 15  ω     39.00 118.00   0.50    3.00    --  102.08-125.00-180.00  158
 16  ω     39.00 105.00   0.50    3.00    --  102.08 -45.00  30.00  132
 17  ω    100.00 170.00   0.50    3.00    --  102.08  15.00  30.00  140
 18  ω     39.00 118.00   0.50    3.00    --  102.08-125.00 150.00  158
 19  ω     40.00 114.00   0.50    3.00    --  102.08 -61.00 120.00  148
 20  ω    101.00 169.00   0.50    3.00    --  102.08  30.00-120.00  136
 21  ω     34.00 109.00   0.50    3.00    --  102.08 -94.00-120.00  150
 22  ω     39.00 105.00   0.50    3.00    --  102.08 -45.00 120.00  132
 23  ω     36.00 103.00   0.50    3.00    --  102.08 -30.00  30.00  134
 24  ω     94.00 166.00   0.50    3.00    --  102.08 125.00  90.00  144
 25  ω     36.00 103.00   0.50    3.00    --  102.08 -30.00-150.00  134
 26  ω     40.00 114.00   0.50    3.00    --  102.08 -61.00 -60.00  148
 27  ω    100.00 165.00   0.50    3.00    --  102.08  45.00 -90.00  130
 28  ω     34.00 104.00   0.50    3.00    --  102.08 -15.00 150.00  140
 29  ω     34.00 109.00   0.50    3.00    --  102.08 -94.00 -30.00  150
 30  ω    100.00 170.00   0.50    3.00    --  102.08  15.00   0.00  140
 31  ω    -65.00   1.00   0.50    0.75    --    0.00 -37.00-180.00  132
 32  ω    -62.00  22.00   0.50    0.75    --    0.00 -77.00 120.00  168
 33  ω    -22.00  62.00   0.50    0.75    --    0.00  77.00 -60.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1376
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31042
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.247
_diffrn_reflns_theta_min         3.370
_exptl_absorpt_coefficient_mu    4.938
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            greenish
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       prism
_exptl_crystal_F_000             1033
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         4.197
_refine_diff_density_min         -2.009
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         8219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0945
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2425
_refine_ls_wR_factor_ref         0.2454
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7722
_reflns_number_total             8219
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj03432a2.cif
_cod_data_source_block           as_ism_pdcl2_1r
_cod_depositor_comments
'Adding full bibliography for 7062813--7062814.cif.'
_cod_original_formula_sum        'C54.60 H42.90 Cl2 F5 N3 Pd'
_cod_database_code               7062814
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C23(H23), C13(H13), C28(H28), C9(H9), C8(H8), C18(H18), C19(H19),
 C4(H4), C24(H24), C25(H25), C3(H3), C20(H20), C2(H2), C14(H14), C40(H40),
 C31(H31), C42(H42), C33(H33)
2.b Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C35(H35A,H35B,H35C), C44(H44A,H44B,H44C), C45(H45A,H45B,
 H45C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
;
_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
;
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 0.71364(3) 0.54747(2) 0.33385(2) 0.01760(19) Uani 1 1 d . . . . .
Cl1 Cl 0.69815(9) 0.40625(8) 0.21321(8) 0.0220(3) Uani 1 1 d . . . . .
F1 F 0.3278(3) 0.6641(2) 0.1500(2) 0.0305(7) Uani 1 1 d . . . . .
F5 F 0.2197(3) 0.3444(2) -0.0410(2) 0.0300(7) Uani 1 1 d . . . . .
F3 F -0.0286(3) 0.5594(3) -0.1278(3) 0.0376(8) Uani 1 1 d . . . . .
F4 F 0.0197(3) 0.3810(3) -0.1602(2) 0.0358(7) Uani 1 1 d . . . . .
F2 F 0.1261(3) 0.6985(3) 0.0316(3) 0.0370(8) Uani 1 1 d . . . . .
N2 N 0.5983(4) 0.5980(3) 0.2151(3) 0.0199(8) Uani 1 1 d . . . . .
N1 N 0.4607(4) 0.3571(3) 0.2392(3) 0.0229(8) Uani 1 1 d . . . . .
H1 H 0.535987 0.380203 0.255896 0.027 Uiso 1 1 calc R U . . .
N3 N 0.8233(4) 0.5147(3) 0.4753(3) 0.0216(9) Uani 1 1 d . . . . .
C27 C 0.7722(4) 0.6828(3) 0.4106(4) 0.0184(9) Uani 1 1 d . . . . .
C47 C 0.2831(4) 0.5029(4) 0.0598(4) 0.0214(10) Uani 1 1 d . . . . .
C23 C 0.9458(4) 0.4265(4) 0.5928(4) 0.0263(10) Uani 1 1 d . . . . .
H23 H 0.968516 0.365894 0.607375 0.032 Uiso 1 1 calc R U . . .
C13 C 0.2686(4) 0.3436(4) 0.1811(4) 0.0265(11) Uani 1 1 d . . . . .
H13 H 0.195567 0.359026 0.150145 0.032 Uiso 1 1 calc R U . . .
C15 C 0.4100(4) 0.2685(3) 0.2682(4) 0.0208(10) Uani 1 1 d . . . . .
C28 C 0.6622(4) 0.3111(3) 0.4035(4) 0.0201(10) Uani 1 1 d . . . . .
H28 H 0.627284 0.363644 0.410765 0.024 Uiso 1 1 calc R U . . .
C22 C 0.8543(4) 0.4281(4) 0.5020(4) 0.0224(10) Uani 1 1 d . . . . .
C9 C 0.4892(4) 0.6125(4) 0.0497(4) 0.0230(10) Uani 1 1 d . . . . .
H9 H 0.429285 0.595450 -0.016625 0.028 Uiso 1 1 calc R U . . .
C48 C 0.2548(4) 0.5927(4) 0.0736(4) 0.0252(10) Uani 1 1 d . . . . .
C11 C 0.3949(4) 0.4832(4) 0.1307(4) 0.0223(10) Uani 1 1 d . . . . .
C26 C 0.8765(4) 0.5982(4) 0.5467(4) 0.0201(9) Uani 1 1 d . . . . .
C1 C 0.8415(4) 0.6883(4) 0.5128(4) 0.0227(10) Uani 1 1 d . . . . .
C6 C 0.7163(4) 0.7723(3) 0.2568(4) 0.0208(10) Uani 1 1 d . . . . .
C10 C 0.4979(4) 0.5566(3) 0.1360(4) 0.0210(9) Uani 1 1 d . . . . .
C8 C 0.5812(4) 0.6922(4) 0.0814(4) 0.0228(10) Uani 1 1 d . . . . .
H8 H 0.600268 0.740853 0.041108 0.027 Uiso 1 1 calc R U . . .
C18 C 0.6435(4) 0.1399(4) 0.3467(4) 0.0240(10) Uani 1 1 d . . . . .
H18 H 0.596460 0.074503 0.315652 0.029 Uiso 1 1 calc R U . . .
C17 C 0.5920(4) 0.2169(3) 0.3558(4) 0.0213(9) Uani 1 1 d . . . . .
C19 C 0.7642(4) 0.1588(4) 0.3830(4) 0.0246(10) Uani 1 1 d . . . . .
H19 H 0.799216 0.106318 0.375859 0.030 Uiso 1 1 calc R U . . .
C52 C 0.2013(4) 0.4326(4) -0.0213(4) 0.0245(10) Uani 1 1 d . . . . .
C12 C 0.3801(4) 0.4021(3) 0.1830(4) 0.0226(10) Uani 1 1 d . . . . .
C21 C 0.7824(4) 0.3302(4) 0.4409(4) 0.0228(10) Uani 1 1 d . . . . .
C7 C 0.6455(4) 0.6903(3) 0.1871(4) 0.0198(9) Uani 1 1 d . . . . .
C4 C 0.8100(4) 0.8636(4) 0.4311(4) 0.0257(10) Uani 1 1 d . . . . .
H4 H 0.801864 0.924072 0.402926 0.031 Uiso 1 1 calc R U . . .
C24 C 1.0034(5) 0.5124(4) 0.6616(4) 0.0289(11) Uani 1 1 d . . . . .
H24 H 1.067446 0.512302 0.722664 0.035 Uiso 1 1 calc R U . . .
C5 C 0.7634(4) 0.7719(3) 0.3654(4) 0.0231(10) Uani 1 1 d . . . . .
C29 C 0.7370(4) 0.8713(3) 0.2169(4) 0.0229(10) Uani 1 1 d . . . . .
C25 C 0.9663(5) 0.5993(4) 0.6400(4) 0.0283(11) Uani 1 1 d . . . . .
H25 H 1.001373 0.658577 0.687990 0.034 Uiso 1 1 calc R U . . .
C3 C 0.8666(5) 0.8681(4) 0.5343(4) 0.0313(12) Uani 1 1 d . . . . .
H3 H 0.891318 0.930263 0.577139 0.038 Uiso 1 1 calc R U . . .
C20 C 0.8336(4) 0.2533(4) 0.4294(4) 0.0225(10) Uani 1 1 d . . . . .
H20 H 0.915901 0.265859 0.453453 0.027 Uiso 1 1 calc R U . . .
C50 C 0.0730(4) 0.5417(4) -0.0670(4) 0.0276(11) Uani 1 1 d . . . . .
C38 C 0.3924(4) 0.0981(3) 0.3154(4) 0.0229(10) Uani 1 1 d . . . . .
C2 C 0.8880(5) 0.7811(4) 0.5767(4) 0.0271(10) Uani 1 1 d . . . . .
H2 H 0.933148 0.784562 0.647319 0.033 Uiso 1 1 calc R U . . .
C49 C 0.1511(5) 0.6123(4) 0.0123(4) 0.0276(11) Uani 1 1 d . . . . .
C51 C 0.0970(4) 0.4509(4) -0.0844(4) 0.0263(10) Uani 1 1 d . . . . .
C41 C 0.2745(4) -0.0974(4) 0.3187(4) 0.0283(11) Uani 1 1 d . . . . .
C43 C 0.3853(4) 0.0694(4) 0.4075(4) 0.0257(10) Uani 1 1 d . . . . .
C14 C 0.2876(5) 0.2643(4) 0.2307(4) 0.0264(11) Uani 1 1 d . . . . .
H14 H 0.229614 0.213621 0.239613 0.032 Uiso 1 1 calc R U . . .
C39 C 0.3386(4) 0.0300(4) 0.2246(4) 0.0261(10) Uani 1 1 d . . . . .
C16 C 0.4640(4) 0.1988(4) 0.3149(4) 0.0214(10) Uani 1 1 d . . . . .
C34 C 0.6477(5) 0.9203(4) 0.1823(4) 0.0277(11) Uani 1 1 d . . . . .
C32 C 0.7805(6) 1.0610(4) 0.1544(4) 0.0337(12) Uani 1 1 d . . . . .
C46 C 0.4394(5) 0.1422(4) 0.5035(4) 0.0335(12) Uani 1 1 d . . . . .
H46A H 0.520220 0.174329 0.514660 0.050 Uiso 1 1 calc R U . . .
H46B H 0.437514 0.106604 0.561171 0.050 Uiso 1 1 calc R U . . .
H46C H 0.395721 0.193553 0.497429 0.050 Uiso 1 1 calc R U . . .
C35 C 0.9458(5) 0.8654(4) 0.2569(5) 0.0374(13) Uani 1 1 d . . . . .
H35A H 0.961267 0.853726 0.327604 0.056 Uiso 1 1 calc R U . . .
H35B H 1.016093 0.907922 0.253024 0.056 Uiso 1 1 calc R U . . .
H35C H 0.923483 0.801100 0.213658 0.056 Uiso 1 1 calc R U . . .
C30 C 0.8487(5) 0.9169(4) 0.2207(4) 0.0280(11) Uani 1 1 d . . . . .
C40 C 0.2807(5) -0.0666(4) 0.2284(4) 0.0282(11) Uani 1 1 d . . . . .
H40 H 0.244192 -0.113081 0.167580 0.034 Uiso 1 1 calc R U . . .
C31 C 0.8667(5) 1.0119(4) 0.1883(4) 0.0318(12) Uani 1 1 d . . . . .
H31 H 0.941669 1.043109 0.190057 0.038 Uiso 1 1 calc R U . . .
C42 C 0.3244(5) -0.0286(4) 0.4048(4) 0.0297(11) Uani 1 1 d . . . . .
H42 H 0.317199 -0.048459 0.465668 0.036 Uiso 1 1 calc R U . . .
C44 C 0.3461(5) 0.0609(4) 0.1266(4) 0.0345(12) Uani 1 1 d . . . . .
H44A H 0.295904 0.106290 0.100722 0.052 Uiso 1 1 calc R U . . .
H44B H 0.320593 0.001151 0.076069 0.052 Uiso 1 1 calc R U . . .
H44C H 0.426751 0.095209 0.139121 0.052 Uiso 1 1 calc R U . . .
C45 C 0.2163(5) -0.2051(4) 0.3207(5) 0.0414(14) Uani 1 1 d . . . . .
H45A H 0.150271 -0.230936 0.255642 0.062 Uiso 1 1 calc R U . . .
H45B H 0.188496 -0.208064 0.376377 0.062 Uiso 1 1 calc R U . . .
H45C H 0.272395 -0.246131 0.331197 0.062 Uiso 1 1 calc R U . . .
C36 C 0.8040(7) 1.1646(4) 0.1239(5) 0.0454(16) Uani 1 1 d . . . . .
H36A H 0.887011 1.188393 0.137317 0.068 Uiso 1 1 calc R U . . .
H36B H 0.782168 1.210607 0.163461 0.068 Uiso 1 1 calc R U . . .
H36C H 0.758177 1.162047 0.051049 0.068 Uiso 1 1 calc R U . . .
C33 C 0.6709(5) 1.0141(4) 0.1495(4) 0.0299(11) Uani 1 1 d . . . . .
H33 H 0.609606 1.046376 0.123175 0.036 Uiso 1 1 calc R U . . .
C37 C 0.5285(5) 0.8768(4) 0.1816(4) 0.0312(11) Uani 1 1 d . . . . .
H37A H 0.479497 0.834208 0.116585 0.047 Uiso 1 1 calc R U . . .
H37B H 0.493414 0.931368 0.190134 0.047 Uiso 1 1 calc R U . . .
H37C H 0.534974 0.836591 0.237675 0.047 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 Pd1 Cl1 88.90(11) . . ?
N2 Pd1 N3 168.21(17) . . ?
N3 Pd1 Cl1 102.30(12) . . ?
C27 Pd1 Cl1 157.83(14) . . ?
C27 Pd1 N2 90.01(18) . . ?
C27 Pd1 N3 81.01(18) . . ?
C10 N2 Pd1 136.2(3) . . ?
C10 N2 C7 105.3(4) . . ?
C7 N2 Pd1 115.3(3) . . ?
C15 N1 H1 124.2 . . ?
C12 N1 H1 124.2 . . ?
C12 N1 C15 111.6(4) . . ?
C22 N3 Pd1 130.6(4) . . ?
C22 N3 C26 117.1(4) . . ?
C26 N3 Pd1 112.0(3) . . ?
C1 C27 Pd1 114.9(3) . . ?
C1 C27 C5 120.0(4) . . ?
C5 C27 Pd1 124.3(4) . . ?
C48 C47 C11 121.2(5) . . ?
C48 C47 C52 116.2(4) . . ?
C52 C47 C11 122.6(4) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C24 C23 C22 120.3(5) . . ?
C12 C13 H13 125.9 . . ?
C14 C13 H13 125.9 . . ?
C14 C13 C12 108.2(4) . . ?
N1 C15 C14 104.9(4) . . ?
C16 C15 N1 127.2(4) . . ?
C16 C15 C14 127.7(5) . . ?
C17 C28 H28 119.4 . . ?
C21 C28 H28 119.4 . . ?
C21 C28 C17 121.3(4) . . ?
N3 C22 C23 121.8(5) . . ?
N3 C22 C21 120.6(4) . . ?
C23 C22 C21 117.2(4) . . ?
C10 C9 H9 126.4 . . ?
C8 C9 H9 126.4 . . ?
C8 C9 C10 107.3(4) . . ?
F1 C48 C47 120.2(4) . . ?
F1 C48 C49 116.9(5) . . ?
C49 C48 C47 122.9(5) . . ?
C10 C11 C47 113.5(4) . . ?
C12 C11 C47 114.4(4) . . ?
C12 C11 C10 132.0(5) . . ?
N3 C26 C1 114.4(4) . . ?
N3 C26 C25 122.6(4) . . ?
C25 C26 C1 122.6(5) . . ?
C27 C1 C26 117.0(4) . . ?
C27 C1 C2 120.6(4) . . ?
C2 C1 C26 121.8(5) . . ?
C7 C6 C5 124.5(4) . . ?
C7 C6 C29 117.2(4) . . ?
C5 C6 C29 118.1(4) . . ?
N2 C10 C9 110.0(4) . . ?
N2 C10 C11 130.7(4) . . ?
C11 C10 C9 118.0(4) . . ?
C9 C8 H8 126.4 . . ?
C9 C8 C7 107.2(4) . . ?
C7 C8 H8 126.4 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.9(5) . . ?
C19 C18 H18 120.1 . . ?
C28 C17 C18 119.2(4) . . ?
C28 C17 C16 120.3(4) . . ?
C18 C17 C16 120.5(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(4) . . ?
C20 C19 H19 119.7 . . ?
F5 C52 C47 121.0(4) . . ?
F5 C52 C51 117.0(5) . . ?
C51 C52 C47 122.0(5) . . ?
N1 C12 C13 106.0(4) . . ?
N1 C12 C11 128.3(4) . . ?
C11 C12 C13 125.6(4) . . ?
C28 C21 C22 119.5(4) . . ?
C28 C21 C20 119.3(5) . . ?
C20 C21 C22 120.8(4) . . ?
N2 C7 C8 108.9(4) . . ?
C6 C7 N2 123.1(4) . . ?
C6 C7 C8 125.5(4) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 122.0(5) . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.7(5) . . ?
C25 C24 H24 120.6 . . ?
C27 C5 C6 122.8(4) . . ?
C4 C5 C27 117.4(5) . . ?
C4 C5 C6 119.6(4) . . ?
C34 C29 C6 120.0(4) . . ?
C34 C29 C30 120.3(4) . . ?
C30 C29 C6 119.5(4) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 C26 119.0(5) . . ?
C24 C25 H25 120.5 . . ?
C4 C3 H3 119.9 . . ?
C4 C3 C2 120.1(5) . . ?
C2 C3 H3 119.9 . . ?
C19 C20 C21 119.8(4) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
F3 C50 C49 120.3(5) . . ?
F3 C50 C51 119.6(5) . . ?
C49 C50 C51 120.1(5) . . ?
C43 C38 C16 120.0(5) . . ?
C39 C38 C43 120.8(4) . . ?
C39 C38 C16 119.0(4) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(5) . . ?
C3 C2 H2 120.6 . . ?
F2 C49 C48 120.5(5) . . ?
F2 C49 C50 120.1(5) . . ?
C50 C49 C48 119.4(5) . . ?
F4 C51 C52 120.3(5) . . ?
F4 C51 C50 120.2(5) . . ?
C50 C51 C52 119.5(5) . . ?
C40 C41 C45 120.3(5) . . ?
C42 C41 C40 118.2(5) . . ?
C42 C41 C45 121.5(5) . . ?
C38 C43 C46 121.0(5) . . ?
C42 C43 C38 117.4(5) . . ?
C42 C43 C46 121.5(5) . . ?
C13 C14 C15 109.0(4) . . ?
C13 C14 H14 125.5 . . ?
C15 C14 H14 125.5 . . ?
C38 C39 C44 120.7(4) . . ?
C40 C39 C38 118.3(5) . . ?
C40 C39 C44 121.0(5) . . ?
C15 C16 C17 121.5(4) . . ?
C15 C16 C38 119.2(4) . . ?
C17 C16 C38 119.0(4) . . ?
C29 C34 C33 118.7(5) . . ?
C29 C34 C37 122.2(4) . . ?
C33 C34 C37 119.1(5) . . ?
C31 C32 C36 121.1(6) . . ?
C31 C32 C33 118.5(5) . . ?
C33 C32 C36 120.4(6) . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
C29 C30 C35 121.2(4) . . ?
C31 C30 C29 118.1(5) . . ?
C31 C30 C35 120.7(5) . . ?
C41 C40 H40 119.0 . . ?
C39 C40 C41 122.0(5) . . ?
C39 C40 H40 119.0 . . ?
C32 C31 C30 122.5(5) . . ?
C32 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
C41 C42 C43 123.1(5) . . ?
C41 C42 H42 118.4 . . ?
C43 C42 H42 118.4 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C33 H33 119.1 . . ?
C32 C33 C34 121.9(5) . . ?
C32 C33 H33 119.1 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
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 Cl1 2.4647(11) . ?
Pd1 N2 2.057(4) . ?
Pd1 N3 2.121(4) . ?
Pd1 C27 1.962(4) . ?
F1 C48 1.334(6) . ?
F5 C52 1.325(6) . ?
F3 C50 1.350(6) . ?
F4 C51 1.333(6) . ?
F2 C49 1.339(6) . ?
N2 C10 1.342(6) . ?
N2 C7 1.422(6) . ?
N1 H1 0.8800 . ?
N1 C15 1.405(6) . ?
N1 C12 1.341(6) . ?
N3 C22 1.364(6) . ?
N3 C26 1.367(7) . ?
C27 C1 1.386(7) . ?
C27 C5 1.417(6) . ?
C47 C48 1.388(7) . ?
C47 C11 1.505(6) . ?
C47 C52 1.392(7) . ?
C23 H23 0.9500 . ?
C23 C22 1.393(7) . ?
C23 C24 1.375(8) . ?
C13 H13 0.9500 . ?
C13 C12 1.464(7) . ?
C13 C14 1.345(7) . ?
C15 C14 1.440(7) . ?
C15 C16 1.360(7) . ?
C28 H28 0.9500 . ?
C28 C17 1.386(7) . ?
C28 C21 1.385(7) . ?
C22 C21 1.480(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.460(6) . ?
C9 C8 1.340(7) . ?
C48 C49 1.384(7) . ?
C11 C10 1.449(7) . ?
C11 C12 1.386(7) . ?
C26 C1 1.454(7) . ?
C26 C25 1.396(7) . ?
C1 C2 1.409(7) . ?
C6 C7 1.371(7) . ?
C6 C5 1.439(7) . ?
C6 C29 1.508(6) . ?
C8 H8 0.9500 . ?
C8 C7 1.429(7) . ?
C18 H18 0.9500 . ?
C18 C17 1.391(7) . ?
C18 C19 1.392(7) . ?
C17 C16 1.477(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(7) . ?
C52 C51 1.389(7) . ?
C21 C20 1.395(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.409(7) . ?
C4 C3 1.370(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(8) . ?
C29 C34 1.397(7) . ?
C29 C30 1.408(7) . ?
C25 H25 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.400(8) . ?
C20 H20 0.9500 . ?
C50 C49 1.367(8) . ?
C50 C51 1.387(8) . ?
C38 C43 1.414(7) . ?
C38 C39 1.408(8) . ?
C38 C16 1.488(6) . ?
C2 H2 0.9500 . ?
C41 C40 1.396(8) . ?
C41 C42 1.368(8) . ?
C41 C45 1.515(7) . ?
C43 C46 1.496(8) . ?
C43 C42 1.394(7) . ?
C14 H14 0.9500 . ?
C39 C40 1.388(7) . ?
C39 C44 1.506(7) . ?
C34 C33 1.402(7) . ?
C34 C37 1.504(8) . ?
C32 C31 1.366(8) . ?
C32 C36 1.510(7) . ?
C32 C33 1.382(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C30 1.500(8) . ?
C30 C31 1.407(7) . ?
C40 H40 0.9500 . ?
C31 H31 0.9500 . ?
C42 H42 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C33 H33 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
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 N2 C10 C9 -148.0(4) . . . . ?
Pd1 N2 C10 C11 45.3(8) . . . . ?
Pd1 N2 C7 C6 -45.3(6) . . . . ?
Pd1 N2 C7 C8 151.9(3) . . . . ?
Pd1 N3 C22 C23 166.6(4) . . . . ?
Pd1 N3 C22 C21 -20.9(6) . . . . ?
Pd1 N3 C26 C1 3.5(5) . . . . ?
Pd1 N3 C26 C25 -169.6(4) . . . . ?
Pd1 C27 C1 C26 9.1(5) . . . . ?
Pd1 C27 C1 C2 -179.3(4) . . . . ?
Pd1 C27 C5 C6 -4.0(7) . . . . ?
Pd1 C27 C5 C4 -179.9(3) . . . . ?
F1 C48 C49 F2 -1.4(7) . . . . ?
F1 C48 C49 C50 -179.8(4) . . . . ?
F5 C52 C51 F4 0.8(7) . . . . ?
F5 C52 C51 C50 179.6(4) . . . . ?
F3 C50 C49 F2 1.7(7) . . . . ?
F3 C50 C49 C48 -179.8(4) . . . . ?
F3 C50 C51 F4 -0.8(7) . . . . ?
F3 C50 C51 C52 -179.6(4) . . . . ?
N1 C15 C14 C13 1.6(6) . . . . ?
N1 C15 C16 C17 9.5(8) . . . . ?
N1 C15 C16 C38 -164.1(5) . . . . ?
N3 C22 C21 C28 -40.4(6) . . . . ?
N3 C22 C21 C20 146.3(5) . . . . ?
N3 C26 C1 C27 -8.3(6) . . . . ?
N3 C26 C1 C2 -179.8(4) . . . . ?
N3 C26 C25 C24 0.0(7) . . . . ?
C27 C1 C2 C3 -2.3(7) . . . . ?
C47 C48 C49 F2 177.2(4) . . . . ?
C47 C48 C49 C50 -1.2(8) . . . . ?
C47 C11 C10 N2 142.0(5) . . . . ?
C47 C11 C10 C9 -23.8(6) . . . . ?
C47 C11 C12 N1 169.3(5) . . . . ?
C47 C11 C12 C13 -6.0(7) . . . . ?
C47 C52 C51 F4 -178.7(4) . . . . ?
C47 C52 C51 C50 0.1(7) . . . . ?
C23 C22 C21 C28 132.5(5) . . . . ?
C23 C22 C21 C20 -40.8(6) . . . . ?
C23 C24 C25 C26 -3.8(7) . . . . ?
C15 N1 C12 C13 4.6(6) . . . . ?
C15 N1 C12 C11 -171.4(5) . . . . ?
C28 C17 C16 C15 38.7(7) . . . . ?
C28 C17 C16 C38 -147.7(5) . . . . ?
C28 C21 C20 C19 -1.3(7) . . . . ?
C22 N3 C26 C1 178.8(4) . . . . ?
C22 N3 C26 C25 5.6(6) . . . . ?
C22 C23 C24 C25 2.0(7) . . . . ?
C22 C21 C20 C19 172.0(4) . . . . ?
C9 C8 C7 N2 8.5(5) . . . . ?
C9 C8 C7 C6 -153.8(5) . . . . ?
C48 C47 C11 C10 -58.2(6) . . . . ?
C48 C47 C11 C12 118.3(5) . . . . ?
C48 C47 C52 F5 -179.8(4) . . . . ?
C48 C47 C52 C51 -0.3(7) . . . . ?
C11 C47 C48 F1 1.0(7) . . . . ?
C11 C47 C48 C49 -177.6(5) . . . . ?
C11 C47 C52 F5 -1.3(7) . . . . ?
C11 C47 C52 C51 178.2(4) . . . . ?
C26 N3 C22 C23 -7.6(7) . . . . ?
C26 N3 C22 C21 164.9(4) . . . . ?
C26 C1 C2 C3 168.9(5) . . . . ?
C1 C27 C5 C6 165.1(4) . . . . ?
C1 C27 C5 C4 -10.8(7) . . . . ?
C1 C26 C25 C24 -172.6(5) . . . . ?
C6 C29 C34 C33 177.5(5) . . . . ?
C6 C29 C34 C37 -1.0(8) . . . . ?
C6 C29 C30 C35 4.4(8) . . . . ?
C6 C29 C30 C31 -176.4(5) . . . . ?
C10 N2 C7 C6 151.5(4) . . . . ?
C10 N2 C7 C8 -11.3(5) . . . . ?
C10 C9 C8 C7 -2.4(5) . . . . ?
C10 C11 C12 N1 -15.0(9) . . . . ?
C10 C11 C12 C13 169.6(5) . . . . ?
C8 C9 C10 N2 -4.8(6) . . . . ?
C8 C9 C10 C11 163.7(4) . . . . ?
C18 C17 C16 C15 -141.1(5) . . . . ?
C18 C17 C16 C38 32.5(7) . . . . ?
C18 C19 C20 C21 0.6(7) . . . . ?
C17 C28 C21 C22 -172.8(4) . . . . ?
C17 C28 C21 C20 0.6(7) . . . . ?
C17 C18 C19 C20 0.8(7) . . . . ?
C19 C18 C17 C28 -1.6(7) . . . . ?
C19 C18 C17 C16 178.2(5) . . . . ?
C52 C47 C48 F1 179.5(4) . . . . ?
C52 C47 C48 C49 0.9(7) . . . . ?
C52 C47 C11 C10 123.4(5) . . . . ?
C52 C47 C11 C12 -60.1(6) . . . . ?
C12 N1 C15 C14 -4.0(6) . . . . ?
C12 N1 C15 C16 171.8(5) . . . . ?
C12 C13 C14 C15 1.1(6) . . . . ?
C12 C11 C10 N2 -33.7(9) . . . . ?
C12 C11 C10 C9 160.5(5) . . . . ?
C21 C28 C17 C18 0.9(7) . . . . ?
C21 C28 C17 C16 -178.9(4) . . . . ?
C7 N2 C10 C9 9.8(5) . . . . ?
C7 N2 C10 C11 -156.9(5) . . . . ?
C7 C6 C5 C27 20.1(7) . . . . ?
C7 C6 C5 C4 -164.0(5) . . . . ?
C7 C6 C29 C34 71.4(6) . . . . ?
C7 C6 C29 C30 -112.6(5) . . . . ?
C4 C3 C2 C1 -5.6(8) . . . . ?
C24 C23 C22 N3 3.9(7) . . . . ?
C24 C23 C22 C21 -168.8(5) . . . . ?
C5 C27 C1 C26 -161.0(4) . . . . ?
C5 C27 C1 C2 10.6(7) . . . . ?
C5 C6 C7 N2 8.3(7) . . . . ?
C5 C6 C7 C8 168.2(4) . . . . ?
C5 C6 C29 C34 -103.3(6) . . . . ?
C5 C6 C29 C30 72.7(6) . . . . ?
C5 C4 C3 C2 5.2(8) . . . . ?
C29 C6 C7 N2 -166.0(4) . . . . ?
C29 C6 C7 C8 -6.1(7) . . . . ?
C29 C6 C5 C27 -165.6(4) . . . . ?
C29 C6 C5 C4 10.2(7) . . . . ?
C29 C34 C33 C32 -2.7(8) . . . . ?
C29 C30 C31 C32 0.5(8) . . . . ?
C25 C26 C1 C27 164.8(4) . . . . ?
C25 C26 C1 C2 -6.7(7) . . . . ?
C3 C4 C5 C27 3.0(7) . . . . ?
C3 C4 C5 C6 -173.1(5) . . . . ?
C38 C43 C42 C41 1.6(8) . . . . ?
C38 C39 C40 C41 0.1(8) . . . . ?
C49 C50 C51 F4 178.4(4) . . . . ?
C49 C50 C51 C52 -0.4(7) . . . . ?
C51 C50 C49 F2 -177.5(5) . . . . ?
C51 C50 C49 C48 0.9(7) . . . . ?
C43 C38 C39 C40 -1.4(7) . . . . ?
C43 C38 C39 C44 179.9(5) . . . . ?
C43 C38 C16 C15 -110.8(6) . . . . ?
C43 C38 C16 C17 75.5(6) . . . . ?
C14 C13 C12 N1 -3.5(6) . . . . ?
C14 C13 C12 C11 172.6(5) . . . . ?
C14 C15 C16 C17 -175.7(5) . . . . ?
C14 C15 C16 C38 10.7(8) . . . . ?
C39 C38 C43 C46 -178.2(5) . . . . ?
C39 C38 C43 C42 0.6(7) . . . . ?
C39 C38 C16 C15 73.4(6) . . . . ?
C39 C38 C16 C17 -100.4(6) . . . . ?
C16 C15 C14 C13 -174.2(5) . . . . ?
C16 C38 C43 C46 6.0(7) . . . . ?
C16 C38 C43 C42 -175.1(4) . . . . ?
C16 C38 C39 C40 174.4(5) . . . . ?
C16 C38 C39 C44 -4.3(7) . . . . ?
C34 C29 C30 C35 -179.6(5) . . . . ?
C34 C29 C30 C31 -0.4(8) . . . . ?
C46 C43 C42 C41 -179.6(5) . . . . ?
C35 C30 C31 C32 179.7(6) . . . . ?
C30 C29 C34 C33 1.5(8) . . . . ?
C30 C29 C34 C37 -177.0(5) . . . . ?
C40 C41 C42 C43 -2.9(8) . . . . ?
C31 C32 C33 C34 2.8(8) . . . . ?
C42 C41 C40 C39 2.0(8) . . . . ?
C44 C39 C40 C41 178.7(5) . . . . ?
C45 C41 C40 C39 -176.6(5) . . . . ?
C45 C41 C42 C43 175.7(5) . . . . ?
C36 C32 C31 C30 177.7(5) . . . . ?
C36 C32 C33 C34 -176.6(5) . . . . ?
C33 C32 C31 C30 -1.7(8) . . . . ?
C37 C34 C33 C32 175.8(5) . . . . ?
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 0.000 0.000 0.000 120.8 42.9 '1 CH2Cl2'
2 0.500 0.500 0.500 166.2 32.8 '0.7 C6H14'
3 0.444 0.802 0.928 11.2 0.0 ?
4 0.556 0.198 0.072 11.2 0.0 ?
