#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:13:50 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260741 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/56/7705605.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_7705605
loop_
_publ_author_name
'Tyagi, Akshi'
'Reshi, Noor U Din'
'Daw, Prosenjit'
'Bera, Jitendra K.'
_publ_section_title
;
 Palladium complexes with an annellated mesoionic carbene (MIC) ligand:
 catalytic sequential Sonogashira coupling/cyclization reaction for
 one-pot synthesis of benzofuran, indole, isocoumarin and isoquinolone
 derivatives.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15238
_journal_page_last               15248
_journal_paper_doi               10.1039/d0dt02918a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C53 H43 N3 P2 Pd, 2(F6 P), 2(C H2 Cl2)'
_chemical_formula_sum            'C56 H49 Cl6 F12 N3 O P4 Pd'
_chemical_formula_weight         1450.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-10-03
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2020-07-06 deposited with the CCDC.	2020-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.944(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1613(12)
_cell_length_b                   14.5225(12)
_cell_length_c                   31.355(3)
_cell_measurement_reflns_used    16409
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      1.89
_cell_volume                     5935.5(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            59486
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.386
_diffrn_reflns_theta_min         2.416
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         14796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0495
_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)+(0.0452P)²+6.9930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1111
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10484
_reflns_number_total             14796
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02918a2.cif
_cod_data_source_block           Pd2
_cod_depositor_comments
'Adding full bibliography for 7705604--7705605.cif.'
_cod_database_code               7705605
_shelx_shelxl_version_number     2017/1
_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   0.849
_shelx_estimated_absorpt_t_min   0.836
_exptl_absorpt_special_details   SADABS
_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
2.a Secondary CH2 refined with riding coordinates:
 C54(H54A,H54B), C56(H56A,H56B)
2.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C49(H49), C6(H6), C43(H43), C29(H29), C37(H37), C23(H23), C28(H28),
 C9(H9), C44(H44), C1(H1), C35(H35), C27(H27), C45(H45), C26(H26), C2(H2),
 C25(H25), C50(H50), C19(H19), C38(H38), C3(H3), C51(H51), C46(H46), C17(H17),
 C15(H15), C47(H47), C14(H14), C22(H22), C20(H20), C13(H13), C41(H41), C31(H31),
  C21(H21), C34(H34), C32(H32), C40(H40), C16(H16), C39(H39), C53(H53), C52(H52)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.62855(2) 0.75266(2) 0.13496(2) 0.01231(6) Uani 1 1 d . . . . .
P2 P 0.53665(6) 0.67941(5) 0.18515(2) 0.01392(16) Uani 1 1 d . . . . .
P1 P 0.56835(6) 0.65933(5) 0.07975(2) 0.01320(15) Uani 1 1 d . . . . .
P3 P 1.02935(7) 0.66919(7) 0.15786(3) 0.0316(2) Uani 1 1 d . . . . .
N1 N 0.69391(18) 0.85278(16) 0.18231(7) 0.0131(5) Uani 1 1 d . . . . .
C8 C 0.8772(2) 0.9048(2) 0.11203(9) 0.0157(6) Uani 1 1 d . . . . .
C24 C 0.6061(2) 0.54163(19) 0.09274(9) 0.0144(6) Uani 1 1 d . . . . .
N3 N 0.87521(18) 0.86146(17) 0.07429(8) 0.0167(5) Uani 1 1 d . . . . .
N2 N 0.79478(17) 0.87222(15) 0.12915(7) 0.0129(5) Uani 1 1 d . . . . .
C18 C 0.6145(2) 0.6789(2) 0.02849(9) 0.0150(6) Uani 1 1 d . . . . .
C33 C 0.2202(2) 0.6837(2) 0.03836(11) 0.0286(8) Uani 1 1 d . . . . .
H33 H 0.148001 0.687083 0.030218 0.034 Uiso 1 1 calc R . . . .
C49 C 0.6174(2) 0.6650(2) 0.27307(9) 0.0172(6) Uani 1 1 d . . . . .
H49 H 0.549460 0.675386 0.279023 0.021 Uiso 1 1 calc R . . . .
C6 C 0.9202(2) 0.9988(2) 0.17385(10) 0.0194(7) Uani 1 1 d . . . . .
H6 H 0.962009 1.044324 0.189360 0.023 Uiso 1 1 calc R . . . .
C43 C 0.3773(2) 0.5585(2) 0.15511(9) 0.0191(6) Uani 1 1 d . . . . .
H43 H 0.338655 0.612241 0.146506 0.023 Uiso 1 1 calc R . . . .
C29 C 0.5435(2) 0.4655(2) 0.08156(9) 0.0166(6) Uani 1 1 d . . . . .
H29 H 0.475228 0.473671 0.067737 0.020 Uiso 1 1 calc R . . . .
C5 C 0.7736(2) 0.89721(19) 0.16885(9) 0.0137(6) Uani 1 1 d . . . . .
C4 C 0.8349(2) 0.9627(2) 0.19230(9) 0.0165(6) Uani 1 1 d . . . . .
C37 C 0.4249(2) 0.8409(2) 0.18995(10) 0.0202(7) Uani 1 1 d . . . . .
H37 H 0.466939 0.865218 0.170358 0.024 Uiso 1 1 calc R . . . .
C30 C 0.4307(2) 0.66853(19) 0.06384(9) 0.0151(6) Uani 1 1 d . . . . .
C23 C 0.6800(3) 0.6178(2) 0.01181(10) 0.0231(7) Uani 1 1 d . . . . .
H23 H 0.701516 0.563215 0.027118 0.028 Uiso 1 1 calc R . . . .
C28 C 0.5821(2) 0.3775(2) 0.09082(10) 0.0227(7) Uani 1 1 d . . . . .
H28 H 0.539673 0.325428 0.083235 0.027 Uiso 1 1 calc R . . . .
C9 C 0.7913(2) 0.8029(2) 0.06857(10) 0.0180(6) Uani 1 1 d . . . . .
H9 H 0.773509 0.764525 0.044137 0.022 Uiso 1 1 calc R . . . .
C44 C 0.3343(2) 0.4723(2) 0.14663(10) 0.0230(7) Uani 1 1 d . . . . .
H44 H 0.266528 0.466962 0.131806 0.028 Uiso 1 1 calc R . . . .
C42 C 0.4774(2) 0.5667(2) 0.17627(9) 0.0171(6) Uani 1 1 d . . . . .
C1 C 0.6708(2) 0.8779(2) 0.22073(9) 0.0173(6) Uani 1 1 d . . . . .
H1 H 0.614835 0.848440 0.231305 0.021 Uiso 1 1 calc R . . . .
C35 C 0.3719(2) 0.7270(2) 0.08546(10) 0.0188(6) Uani 1 1 d . . . . .
H35 H 0.403875 0.762688 0.108962 0.023 Uiso 1 1 calc R . . . .
C27 C 0.6811(3) 0.3649(2) 0.11088(11) 0.0255(7) Uani 1 1 d . . . . .
H27 H 0.706414 0.304481 0.117259 0.031 Uiso 1 1 calc R . . . .
C10 C 0.7380(2) 0.80779(19) 0.10262(9) 0.0135(6) Uani 1 1 d . . . . .
C45 C 0.3898(3) 0.3939(2) 0.15970(10) 0.0259(7) Uani 1 1 d . . . . .
H45 H 0.360076 0.334838 0.153664 0.031 Uiso 1 1 calc R . . . .
C26 C 0.7435(3) 0.4401(2) 0.12169(10) 0.0256(7) Uani 1 1 d . . . . .
H26 H 0.811860 0.431221 0.135301 0.031 Uiso 1 1 calc R . . . .
C2 C 0.7251(2) 0.9456(2) 0.24619(10) 0.0193(6) Uani 1 1 d . . . . .
H2 H 0.705123 0.961850 0.273183 0.023 Uiso 1 1 calc R . . . .
C25 C 0.7066(2) 0.5288(2) 0.11276(10) 0.0204(7) Uani 1 1 d . . . . .
H25 H 0.749712 0.580396 0.120248 0.024 Uiso 1 1 calc R . . . .
C12 C 1.0353(2) 1.0062(2) 0.11731(9) 0.0185(6) Uani 1 1 d . . . . .
C50 C 0.6968(2) 0.6532(2) 0.30676(10) 0.0221(7) Uani 1 1 d . . . . .
H50 H 0.682938 0.655666 0.335682 0.026 Uiso 1 1 calc R . . . .
C19 C 0.5837(2) 0.7585(2) 0.00574(10) 0.0221(7) Uani 1 1 d . . . . .
H19 H 0.539291 0.800756 0.017079 0.027 Uiso 1 1 calc R . . . .
C7 C 0.9438(2) 0.9707(2) 0.13501(10) 0.0173(6) Uani 1 1 d . . . . .
C38 C 0.3510(3) 0.8963(2) 0.20502(11) 0.0282(8) Uani 1 1 d . . . . .
H38 H 0.343060 0.958528 0.195831 0.034 Uiso 1 1 calc R . . . .
C36 C 0.4371(2) 0.7496(2) 0.20364(9) 0.0168(6) Uani 1 1 d . . . . .
C3 C 0.8072(2) 0.9886(2) 0.23219(10) 0.0200(7) Uani 1 1 d . . . . .
H3 H 0.844382 1.034950 0.249134 0.024 Uiso 1 1 calc R . . . .
C51 C 0.7959(2) 0.6379(2) 0.29841(10) 0.0228(7) Uani 1 1 d . . . . .
H51 H 0.849975 0.630349 0.321542 0.027 Uiso 1 1 calc R . . . .
C46 C 0.4880(3) 0.4010(2) 0.18148(10) 0.0240(7) Uani 1 1 d . . . . .
H46 H 0.525523 0.347134 0.190884 0.029 Uiso 1 1 calc R . . . .
C17 C 1.1257(2) 0.9550(2) 0.12213(10) 0.0218(7) Uani 1 1 d . . . . .
H17 H 1.129236 0.897768 0.136953 0.026 Uiso 1 1 calc R . . . .
C15 C 1.2052(3) 1.0711(2) 0.08350(10) 0.0263(7) Uani 1 1 d . . . . .
H15 H 1.262984 1.092632 0.071312 0.032 Uiso 1 1 calc R . . . .
C47 C 0.5319(2) 0.4873(2) 0.18957(10) 0.0197(6) Uani 1 1 d . . . . .
H47 H 0.599750 0.492241 0.204325 0.024 Uiso 1 1 calc R . . . .
C14 C 1.1169(3) 1.1228(2) 0.07950(10) 0.0265(8) Uani 1 1 d . . . . .
H14 H 1.114554 1.180723 0.065307 0.032 Uiso 1 1 calc R . . . .
C22 C 0.7141(3) 0.6367(2) -0.02730(11) 0.0314(8) Uani 1 1 d . . . . .
H22 H 0.758559 0.594685 -0.038759 0.038 Uiso 1 1 calc R . . . .
C20 C 0.6174(3) 0.7767(2) -0.03350(11) 0.0283(8) Uani 1 1 d . . . . .
H20 H 0.595116 0.830582 -0.049229 0.034 Uiso 1 1 calc R . . . .
C13 C 1.0311(2) 1.0906(2) 0.09616(10) 0.0223(7) Uani 1 1 d . . . . .
H13 H 0.969797 1.125988 0.093107 0.027 Uiso 1 1 calc R . . . .
C41 C 0.3743(2) 0.7149(2) 0.23239(10) 0.0218(7) Uani 1 1 d . . . . .
H41 H 0.381524 0.652712 0.241770 0.026 Uiso 1 1 calc R . . . .
C31 C 0.3836(2) 0.6202(2) 0.02770(10) 0.0216(7) Uani 1 1 d . . . . .
H31 H 0.423507 0.582213 0.011760 0.026 Uiso 1 1 calc R . . . .
C21 C 0.6836(3) 0.7160(3) -0.04949(11) 0.0310(8) Uani 1 1 d . . . . .
H21 H 0.708142 0.729120 -0.075937 0.037 Uiso 1 1 calc R . . . .
C34 C 0.2666(2) 0.7338(2) 0.07297(11) 0.0261(7) Uani 1 1 d . . . . .
H34 H 0.226615 0.772945 0.088335 0.031 Uiso 1 1 calc R . . . .
C32 C 0.2794(3) 0.6281(2) 0.01540(11) 0.0288(8) Uani 1 1 d . . . . .
H32 H 0.247603 0.595161 -0.009046 0.035 Uiso 1 1 calc R . . . .
C40 C 0.3018(2) 0.7709(3) 0.24718(11) 0.0303(8) Uani 1 1 d . . . . .
H40 H 0.260015 0.747345 0.267071 0.036 Uiso 1 1 calc R . . . .
C16 C 1.2103(2) 0.9880(2) 0.10519(11) 0.0262(7) Uani 1 1 d . . . . .
H16 H 1.272124 0.953334 0.108460 0.031 Uiso 1 1 calc R . . . .
C39 C 0.2897(3) 0.8610(3) 0.23313(12) 0.0330(9) Uani 1 1 d . . . . .
H39 H 0.238742 0.898726 0.242986 0.040 Uiso 1 1 calc R . . . .
P4 P 0.57058(7) 0.09769(6) 0.13597(3) 0.02275(18) Uani 1 1 d . . . . .
Cl2 Cl 0.95399(7) 0.42804(6) 0.21813(3) 0.0390(2) Uani 1 1 d . . . . .
Cl1 Cl 0.91966(9) 0.24019(7) 0.18771(4) 0.0498(3) Uani 1 1 d . . . . .
Cl5 Cl 0.40240(8) 0.95293(7) 0.03276(3) 0.0452(3) Uani 1 1 d . . . . .
F11 F 0.58416(16) 0.15100(14) 0.09247(6) 0.0364(5) Uani 1 1 d . . . . .
F8 F 0.55738(18) 0.04550(15) 0.17953(7) 0.0444(6) Uani 1 1 d . . . . .
F2 F 1.04559(18) 0.64214(16) 0.20790(7) 0.0504(6) Uani 1 1 d . . . . .
F9 F 0.61079(19) 0.00516(15) 0.11667(7) 0.0503(6) Uani 1 1 d . . . . .
F5 F 1.0136(2) 0.69811(18) 0.10856(7) 0.0570(7) Uani 1 1 d . . . . .
F12 F 0.53024(18) 0.19071(14) 0.15466(7) 0.0439(6) Uani 1 1 d . . . . .
F6 F 0.9499(2) 0.74650(19) 0.16743(8) 0.0696(9) Uani 1 1 d . . . . .
F7 F 0.45603(16) 0.07205(16) 0.11707(8) 0.0484(6) Uani 1 1 d . . . . .
F3 F 1.10808(18) 0.59162(18) 0.14870(8) 0.0551(7) Uani 1 1 d . . . . .
F4 F 1.1202(2) 0.74055(19) 0.16668(10) 0.0782(10) Uani 1 1 d . . . . .
F1 F 0.93719(17) 0.59880(19) 0.14929(9) 0.0651(8) Uani 1 1 d . . . . .
F10 F 0.68498(18) 0.12421(18) 0.15503(8) 0.0586(7) Uani 1 1 d . . . . .
C53 C 0.7371(2) 0.6455(2) 0.22256(10) 0.0189(6) Uani 1 1 d . . . . .
H53 H 0.751296 0.642662 0.193688 0.023 Uiso 1 1 calc R . . . .
C48 C 0.6371(2) 0.66159(19) 0.23082(9) 0.0155(6) Uani 1 1 d . . . . .
C52 C 0.8160(2) 0.6337(2) 0.25638(10) 0.0228(7) Uani 1 1 d . . . . .
H52 H 0.883926 0.622731 0.250605 0.027 Uiso 1 1 calc R . . . .
C11 C 0.9496(2) 0.8686(2) 0.04358(10) 0.0250(7) Uani 1 1 d . . . . .
H11A H 0.967627 0.933375 0.040118 0.037 Uiso 1 1 calc GR . . . .
H11B H 0.919402 0.843439 0.015689 0.037 Uiso 1 1 calc GR . . . .
H11C H 1.011559 0.833671 0.054453 0.037 Uiso 1 1 calc GR . . . .
C54 C 0.9808(3) 0.3115(3) 0.22915(14) 0.0484(11) Uani 1 1 d . . . . .
H54A H 0.957099 0.294683 0.256749 0.058 Uiso 1 1 calc R . . . .
H54B H 1.055821 0.301497 0.232216 0.058 Uiso 1 1 calc R . . . .
C56 C 0.3328(5) 0.9109(5) -0.01387(17) 0.102(2) Uani 1 1 d . . . . .
H56A H 0.348223 0.844566 -0.016354 0.122 Uiso 1 1 calc R . . . .
H56B H 0.355754 0.942641 -0.038801 0.122 Uiso 1 1 calc R . . . .
Cl6 Cl 0.19975(11) 0.92452(10) -0.01665(4) 0.0763(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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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'
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 94.74(3) . . ?
N1 Pd1 P2 92.12(7) . . ?
N1 Pd1 P1 173.02(7) . . ?
C10 Pd1 P2 165.85(8) . . ?
C10 Pd1 P1 92.97(8) . . ?
C10 Pd1 N1 80.58(10) . . ?
C42 P2 Pd1 123.43(10) . . ?
C42 P2 C48 103.94(13) . . ?
C36 P2 Pd1 114.68(10) . . ?
C36 P2 C42 103.94(14) . . ?
C36 P2 C48 107.74(13) . . ?
C48 P2 Pd1 101.76(10) . . ?
C24 P1 Pd1 109.79(9) . . ?
C24 P1 C18 103.38(13) . . ?
C24 P1 C30 111.31(13) . . ?
C18 P1 Pd1 117.42(9) . . ?
C30 P1 Pd1 113.46(10) . . ?
C30 P1 C18 100.84(13) . . ?
F5 P3 F2 178.84(15) . . ?
F5 P3 F6 89.77(14) . . ?
F6 P3 F2 89.46(13) . . ?
F3 P3 F2 90.06(13) . . ?
F3 P3 F5 90.71(14) . . ?
F3 P3 F6 179.42(17) . . ?
F4 P3 F2 89.66(15) . . ?
F4 P3 F5 89.47(15) . . ?
F4 P3 F6 90.33(18) . . ?
F4 P3 F3 90.00(16) . . ?
F4 P3 F1 179.13(19) . . ?
F1 P3 F2 90.20(15) . . ?
F1 P3 F5 90.65(15) . . ?
F1 P3 F6 88.81(16) . . ?
F1 P3 F3 90.86(15) . . ?
C5 N1 Pd1 111.03(18) . . ?
C1 N1 Pd1 133.1(2) . . ?
C1 N1 C5 115.9(2) . . ?
N3 C8 N2 105.4(2) . . ?
N3 C8 C7 134.4(3) . . ?
N2 C8 C7 120.2(3) . . ?
C29 C24 P1 123.9(2) . . ?
C29 C24 C25 119.8(3) . . ?
C25 C24 P1 116.2(2) . . ?
C8 N3 C9 108.8(2) . . ?
C8 N3 C11 127.8(2) . . ?
C9 N3 C11 123.4(2) . . ?
C8 N2 C5 122.9(2) . . ?
C8 N2 C10 112.8(2) . . ?
C5 N2 C10 124.2(2) . . ?
C23 C18 P1 122.3(2) . . ?
C23 C18 C19 119.3(3) . . ?
C19 C18 P1 118.3(2) . . ?
C34 C33 C32 119.7(3) . . ?
C48 C49 C50 120.1(3) . . ?
C7 C6 C4 122.7(3) . . ?
C44 C43 C42 120.1(3) . . ?
C28 C29 C24 119.4(3) . . ?
N1 C5 N2 115.1(2) . . ?
N1 C5 C4 125.6(3) . . ?
N2 C5 C4 119.2(3) . . ?
C5 C4 C6 117.9(3) . . ?
C5 C4 C3 116.8(3) . . ?
C3 C4 C6 125.3(3) . . ?
C38 C37 C36 120.0(3) . . ?
C35 C30 P1 120.9(2) . . ?
C35 C30 C31 119.2(3) . . ?
C31 C30 P1 119.8(2) . . ?
C18 C23 C22 120.0(3) . . ?
C27 C28 C29 120.7(3) . . ?
C10 C9 N3 110.8(3) . . ?
C45 C44 C43 120.1(3) . . ?
C43 C42 P2 120.4(2) . . ?
C47 C42 P2 120.5(2) . . ?
C47 C42 C43 119.1(3) . . ?
N1 C1 C2 123.0(3) . . ?
C30 C35 C34 120.4(3) . . ?
C28 C27 C26 120.0(3) . . ?
N2 C10 Pd1 108.87(19) . . ?
C9 C10 Pd1 148.1(2) . . ?
C9 C10 N2 102.2(2) . . ?
C46 C45 C44 120.3(3) . . ?
C27 C26 C25 120.3(3) . . ?
C3 C2 C1 120.0(3) . . ?
C26 C25 C24 119.8(3) . . ?
C17 C12 C7 119.8(3) . . ?
C13 C12 C7 120.2(3) . . ?
C13 C12 C17 120.0(3) . . ?
C51 C50 C49 120.4(3) . . ?
C18 C19 C20 120.4(3) . . ?
C8 C7 C12 121.2(3) . . ?
C6 C7 C8 117.0(3) . . ?
C6 C7 C12 121.8(3) . . ?
C39 C38 C37 120.1(3) . . ?
C37 C36 P2 119.5(2) . . ?
C37 C36 C41 119.1(3) . . ?
C41 C36 P2 121.3(2) . . ?
C2 C3 C4 118.5(3) . . ?
C52 C51 C50 119.9(3) . . ?
C45 C46 C47 119.7(3) . . ?
C16 C17 C12 119.6(3) . . ?
C14 C15 C16 120.3(3) . . ?
C46 C47 C42 120.6(3) . . ?
C15 C14 C13 120.2(3) . . ?
C21 C22 C23 120.2(3) . . ?
C21 C20 C19 119.7(3) . . ?
C14 C13 C12 119.7(3) . . ?
C40 C41 C36 120.1(3) . . ?
C32 C31 C30 119.7(3) . . ?
C22 C21 C20 120.3(3) . . ?
C33 C34 C35 120.1(3) . . ?
C31 C32 C33 120.7(3) . . ?
C41 C40 C39 120.3(3) . . ?
C15 C16 C17 120.3(3) . . ?
C38 C39 C40 120.4(3) . . ?
F8 P4 F11 179.44(13) . . ?
F8 P4 F9 90.32(12) . . ?
F9 P4 F11 90.14(12) . . ?
F12 P4 F11 89.17(11) . . ?
F12 P4 F8 90.38(12) . . ?
F12 P4 F9 179.29(13) . . ?
F7 P4 F11 90.43(12) . . ?
F7 P4 F8 89.88(13) . . ?
F7 P4 F9 90.49(14) . . ?
F7 P4 F12 89.35(13) . . ?
F7 P4 F10 179.50(16) . . ?
F10 P4 F11 89.53(13) . . ?
F10 P4 F8 90.15(13) . . ?
F10 P4 F9 90.01(14) . . ?
F10 P4 F12 90.15(14) . . ?
C52 C53 C48 120.2(3) . . ?
C49 C48 P2 122.2(2) . . ?
C49 C48 C53 119.3(3) . . ?
C53 C48 P2 118.5(2) . . ?
C51 C52 C53 120.1(3) . . ?
Cl2 C54 Cl1 111.3(2) . . ?
Cl5 C56 Cl6 114.3(3) . . ?
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 P2 2.3659(8) . ?
Pd1 P1 2.2543(8) . ?
Pd1 N1 2.169(2) . ?
Pd1 C10 2.037(3) . ?
P2 C42 1.818(3) . ?
P2 C36 1.816(3) . ?
P2 C48 1.828(3) . ?
P1 C24 1.811(3) . ?
P1 C18 1.817(3) . ?
P1 C30 1.817(3) . ?
P3 F2 1.603(2) . ?
P3 F5 1.588(2) . ?
P3 F6 1.591(3) . ?
P3 F3 1.584(2) . ?
P3 F4 1.578(3) . ?
P3 F1 1.581(3) . ?
N1 C5 1.348(4) . ?
N1 C1 1.334(4) . ?
C8 N3 1.338(4) . ?
C8 N2 1.360(4) . ?
C8 C7 1.423(4) . ?
C24 C29 1.394(4) . ?
C24 C25 1.396(4) . ?
N3 C9 1.386(4) . ?
N3 C11 1.469(4) . ?
N2 C5 1.362(4) . ?
N2 C10 1.398(3) . ?
C18 C23 1.388(4) . ?
C18 C19 1.389(4) . ?
C33 C34 1.377(5) . ?
C33 C32 1.390(5) . ?
C49 C50 1.390(4) . ?
C49 C48 1.386(4) . ?
C6 C4 1.431(4) . ?
C6 C7 1.361(4) . ?
C43 C44 1.385(4) . ?
C43 C42 1.395(4) . ?
C29 C28 1.391(4) . ?
C5 C4 1.391(4) . ?
C4 C3 1.402(4) . ?
C37 C38 1.394(4) . ?
C37 C36 1.396(4) . ?
C30 C35 1.387(4) . ?
C30 C31 1.402(4) . ?
C23 C22 1.390(5) . ?
C28 C27 1.379(4) . ?
C9 C10 1.358(4) . ?
C44 C45 1.384(5) . ?
C42 C47 1.390(4) . ?
C1 C2 1.400(4) . ?
C35 C34 1.391(4) . ?
C27 C26 1.379(5) . ?
C45 C46 1.381(5) . ?
C26 C25 1.391(4) . ?
C2 C3 1.371(4) . ?
C12 C7 1.487(4) . ?
C12 C17 1.394(4) . ?
C12 C13 1.390(4) . ?
C50 C51 1.383(4) . ?
C19 C20 1.390(5) . ?
C38 C39 1.374(5) . ?
C36 C41 1.399(4) . ?
C51 C52 1.381(5) . ?
C46 C47 1.389(4) . ?
C17 C16 1.383(4) . ?
C15 C14 1.374(5) . ?
C15 C16 1.383(5) . ?
C14 C13 1.390(4) . ?
C22 C21 1.377(5) . ?
C20 C21 1.380(5) . ?
C41 C40 1.382(5) . ?
C31 C32 1.378(4) . ?
C40 C39 1.383(5) . ?
P4 F11 1.599(2) . ?
P4 F8 1.593(2) . ?
P4 F9 1.594(2) . ?
P4 F12 1.593(2) . ?
P4 F7 1.586(2) . ?
P4 F10 1.589(2) . ?
Cl2 C54 1.753(4) . ?
Cl1 C54 1.766(4) . ?
Cl5 C56 1.726(6) . ?
C53 C48 1.396(4) . ?
C53 C52 1.388(4) . ?
C56 Cl6 1.752(6) . ?
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 0.500 317.5 82.2 ?
2 0.000 0.500 0.000 317.5 82.2 ?
