# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_kuzn3504
_database_code_depnum_ccdc_archive 'CCDC 2217768'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2022-11-06 deposited with the CCDC.	2023-02-16 downloaded from the CCDC.
;
_audit_creation_date             2022-11-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H29 Cl N3 O P Pd, 3(C H Cl3)'
_chemical_formula_sum            'C39 H32 Cl10 N3 O P Pd'
_chemical_formula_weight         1050.54
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   9.24000(10)
_cell_length_b                   15.0951(2)
_cell_length_c                   16.2876(2)
_cell_angle_alpha                68.4410(10)
_cell_angle_beta                 87.7750(10)
_cell_angle_gamma                85.8250(10)
_cell_volume                     2107.06(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.803
_shelx_estimated_absorpt_T_min   0.724
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_T_max  0.2657
_exptl_absorpt_correction_T_min  0.2254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0841 before and 0.0424 after correction.
The Ratio of minimum to maximum transmission is 0.8483.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24426
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.210
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Quest D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8010
_reflns_number_total             9199
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         9199
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0296
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0201P)²+1.9521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0643
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
2. Restrained distances
 Cl9S-C3S \\sim Cl9X-C3S
 with sigma of 0.02
 Cl7S-C3S \\sim Cl7X-C3S
 with sigma of 0.02
 Cl8X-C3S \\sim Cl8S-C3S
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl9X) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C16) = Uanis(C7)
Uanis(C20') = Uanis(C20)
Uanis(C18) = Uanis(C22')
Uanis(C19) = Uanis(C21')
Uanis(C18') = Uanis(C22)
Uanis(C17') = Uanis(C17)
Uanis(C19') = Uanis(C21)
Uanis(Cl9S) = Uanis(Cl9X)
Uanis(Cl7X) = Uanis(Cl7S)
Uanis(Cl8X) = Uanis(Cl8S)
4. Others
 Sof(H8AA)=Sof(H8AB)=Sof(C7)=Sof(H7)=Sof(C17)=Sof(C18)=Sof(H18)=Sof(C19)=
 Sof(H19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=1-FVAR(1)
 Sof(H8BC)=Sof(H8BD)=Sof(C16)=Sof(H16)=Sof(C17')=Sof(C22')=Sof(H22')=Sof(C21')=
 Sof(H21')=Sof(C20')=Sof(H20')=Sof(C19')=Sof(H19')=Sof(C18')=Sof(H18')=FVAR(1)
 Sof(H3SA)=Sof(Cl7X)=Sof(Cl8X)=Sof(Cl9S)=1-FVAR(2)
 Sof(H3S)=Sof(Cl7S)=Sof(Cl8S)=Sof(Cl9X)=FVAR(2)
5.a Riding coordinates:
 N6(H6)
5.b Ternary CH refined with riding coordinates:
 C7(H7), C16(H16), C2S(H2S), C1S(H1S), C3S(H3SA), C3S(H3S)
5.c Secondary CH2 refined with riding coordinates:
 C8(H8AA,H8AB), C8(H8BC,H8BD)
5.d Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C12(H12), C13(H13), C14(H14), C27(H27), C28(H28), C29(H29),
 C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39),
  C40(H40), C41(H41), C42(H42), C43(H43), C18(H18), C19(H19), C20(H20),
 C21(H21), C22(H22), C22'(H22'), C21'(H21'), C20'(H20'), C19'(H19'), C18'(H18')
5.e Fitted hexagon refined as free rotating group:
 C17(C18,C19,C20,C21,C22), C17'(C22',C21',C20',C19',C18')
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd23 Pd 0.54738(2) 0.54168(2) 0.26340(2) 0.01176(5) Uani 1 1 d . . . . .
Cl24 Cl 0.71291(6) 0.49204(4) 0.17179(4) 0.01949(12) Uani 1 1 d . . . . .
P25 P 0.59282(6) 0.69539(4) 0.19131(3) 0.01211(11) Uani 1 1 d . . . . .
O16 O 0.4332(2) 0.09320(11) 0.52565(11) 0.0303(4) Uani 1 1 d . . . . .
N1 N 0.4184(2) 0.39834(12) 0.41406(11) 0.0141(4) Uani 1 1 d . . . . .
N2 N 0.4984(2) 0.40253(12) 0.33989(11) 0.0147(4) Uani 1 1 d . . . . .
N6 N 0.5518(2) 0.11453(12) 0.39606(12) 0.0169(4) Uani 1 1 d . . . . .
H6 H 0.5637 0.0517 0.4092 0.020 Uiso 1 1 d R U . A .
C3 C 0.5236(2) 0.31208(15) 0.34672(14) 0.0156(4) Uani 1 1 d . . . . .
C4 C 0.4615(2) 0.25076(15) 0.42498(14) 0.0156(4) Uani 1 1 d . . . . .
C5 C 0.4791(2) 0.14681(15) 0.45373(14) 0.0168(4) Uani 1 1 d . . . . .
C8 C 0.6004(3) 0.27368(16) 0.28371(15) 0.0236(5) Uani 1 1 d . . . . .
H8AA H 0.5769 0.3160 0.2224 0.028 Uiso 0.514(3) 1 calc R U P A 1
H8AB H 0.7066 0.2718 0.2911 0.028 Uiso 0.514(3) 1 calc R U P A 1
H8BC H 0.6830 0.3131 0.2562 0.028 Uiso 0.486(3) 1 calc R U P A 2
H8BD H 0.5333 0.2783 0.2362 0.028 Uiso 0.486(3) 1 calc R U P A 2
C9 C 0.3958(3) 0.30844(15) 0.46592(14) 0.0172(5) Uani 1 1 d . . . . .
H9 H 0.3442 0.2882 0.5206 0.021 Uiso 1 1 calc R U . . .
C10 C 0.3760(2) 0.48633(14) 0.42354(14) 0.0142(4) Uani 1 1 d . . . . .
C11 C 0.2929(3) 0.48623(16) 0.49620(14) 0.0185(5) Uani 1 1 d . . . . .
H11 H 0.2621 0.4280 0.5384 0.022 Uiso 1 1 calc R U . . .
C12 C 0.2553(3) 0.57196(16) 0.50638(15) 0.0199(5) Uani 1 1 d . . . . .
H12 H 0.1985 0.5733 0.5558 0.024 Uiso 1 1 calc R U . . .
C13 C 0.3012(2) 0.65583(16) 0.44383(14) 0.0176(5) Uani 1 1 d . . . . .
H13 H 0.2766 0.7149 0.4508 0.021 Uiso 1 1 calc R U . . .
C14 C 0.3832(2) 0.65413(15) 0.37085(14) 0.0162(4) Uani 1 1 d . . . . .
H14 H 0.4134 0.7126 0.3289 0.019 Uiso 1 1 calc R U . . .
C15 C 0.4227(2) 0.56944(15) 0.35713(14) 0.0141(4) Uani 1 1 d . . . . .
C26 C 0.6882(2) 0.72934(14) 0.08493(14) 0.0141(4) Uani 1 1 d . . . . .
C27 C 0.6391(3) 0.69923(15) 0.02007(14) 0.0184(5) Uani 1 1 d . . . . .
H27 H 0.5622 0.6575 0.0330 0.022 Uiso 1 1 calc R U . . .
C28 C 0.7030(3) 0.73028(16) -0.06319(15) 0.0218(5) Uani 1 1 d . . . . .
H28 H 0.6690 0.7099 -0.1073 0.026 Uiso 1 1 calc R U . . .
C29 C 0.8159(3) 0.79072(16) -0.08296(15) 0.0230(5) Uani 1 1 d . . . . .
H29 H 0.8595 0.8114 -0.1401 0.028 Uiso 1 1 calc R U . . .
C30 C 0.8644(3) 0.82067(16) -0.01883(15) 0.0207(5) Uani 1 1 d . . . . .
H30 H 0.9419 0.8620 -0.0319 0.025 Uiso 1 1 calc R U . . .
C31 C 0.8005(2) 0.79071(15) 0.06458(14) 0.0154(4) Uani 1 1 d . . . . .
H31 H 0.8337 0.8122 0.1081 0.018 Uiso 1 1 calc R U . . .
C32 C 0.7136(2) 0.72993(15) 0.25860(14) 0.0152(4) Uani 1 1 d . . . . .
C33 C 0.8451(3) 0.67475(16) 0.27909(14) 0.0187(5) Uani 1 1 d . . . . .
H33 H 0.8638 0.6235 0.2588 0.022 Uiso 1 1 calc R U . . .
C34 C 0.9479(3) 0.69415(18) 0.32867(15) 0.0236(5) Uani 1 1 d . . . . .
H34 H 1.0374 0.6569 0.3420 0.028 Uiso 1 1 calc R U . . .
C35 C 0.9187(3) 0.76893(18) 0.35885(15) 0.0265(6) Uani 1 1 d . . . . .
H35 H 0.9891 0.7829 0.3926 0.032 Uiso 1 1 calc R U . . .
C36 C 0.7891(3) 0.82271(17) 0.34031(15) 0.0240(5) Uani 1 1 d . . . . .
H36 H 0.7700 0.8730 0.3618 0.029 Uiso 1 1 calc R U . . .
C37 C 0.6856(3) 0.80359(15) 0.29001(14) 0.0182(5) Uani 1 1 d . . . . .
H37 H 0.5961 0.8408 0.2772 0.022 Uiso 1 1 calc R U . . .
C38 C 0.4353(2) 0.77961(15) 0.15921(14) 0.0154(4) Uani 1 1 d . . . . .
C39 C 0.4511(3) 0.87818(16) 0.12325(15) 0.0208(5) Uani 1 1 d . . . . .
H39 H 0.5446 0.9020 0.1189 0.025 Uiso 1 1 calc R U . . .
C40 C 0.3306(3) 0.94092(17) 0.09398(16) 0.0273(6) Uani 1 1 d . . . . .
H40 H 0.3410 1.0078 0.0713 0.033 Uiso 1 1 calc R U . . .
C41 C 0.1953(3) 0.90609(19) 0.09781(16) 0.0304(6) Uani 1 1 d . . . . .
H41 H 0.1128 0.9492 0.0777 0.036 Uiso 1 1 calc R U . . .
C42 C 0.1793(3) 0.80887(19) 0.13081(16) 0.0294(6) Uani 1 1 d . . . . .
H42 H 0.0863 0.7853 0.1322 0.035 Uiso 1 1 calc R U . . .
C43 C 0.2990(3) 0.74578(17) 0.16183(15) 0.0219(5) Uani 1 1 d . . . . .
H43 H 0.2875 0.6790 0.1850 0.026 Uiso 1 1 calc R U . . .
C7 C 0.5558(5) 0.1759(3) 0.3000(3) 0.0171(6) Uani 0.514(3) 1 d . . P A 1
H7 H 0.4546 0.1829 0.2778 0.021 Uiso 0.514(3) 1 calc R U P A 1
C17 C 0.6486(5) 0.1248(4) 0.2502(3) 0.0124(11) Uani 0.514(3) 1 d G . P A 1
C18 C 0.7914(5) 0.0941(4) 0.2750(3) 0.0176(11) Uani 0.514(3) 1 d G . P A 1
H18 H 0.8295 0.1027 0.3247 0.021 Uiso 0.514(3) 1 calc R U P A 1
C19 C 0.8784(4) 0.0509(5) 0.2270(4) 0.0198(12) Uani 0.514(3) 1 d G . P A 1
H19 H 0.9759 0.0299 0.2439 0.024 Uiso 0.514(3) 1 calc R U P A 1
C20 C 0.8226(5) 0.0383(6) 0.1542(4) 0.0205(12) Uani 0.514(3) 1 d G . P A 1
H20 H 0.8820 0.0088 0.1214 0.025 Uiso 0.514(3) 1 calc R U P A 1
C21 C 0.6798(5) 0.0690(6) 0.1295(3) 0.0195(13) Uani 0.514(3) 1 d G . P A 1
H21 H 0.6417 0.0604 0.0798 0.023 Uiso 0.514(3) 1 calc R U P A 1
C22 C 0.5928(4) 0.1122(5) 0.1775(3) 0.0164(11) Uani 0.514(3) 1 d G . P A 1
H22 H 0.4953 0.1332 0.1606 0.020 Uiso 0.514(3) 1 calc R U P A 1
C16 C 0.6557(5) 0.1719(3) 0.3280(3) 0.0171(6) Uani 0.486(3) 1 d . . P A 2
H16 H 0.7455 0.1728 0.3600 0.021 Uiso 0.486(3) 1 calc R U P A 2
C17' C 0.6990(5) 0.1207(5) 0.2651(3) 0.0124(11) Uani 0.486(3) 1 d G . P A 2
C22' C 0.8424(5) 0.0879(5) 0.2602(3) 0.0176(11) Uani 0.486(3) 1 d G . P A 2
H22' H 0.9120 0.0931 0.2993 0.021 Uiso 0.486(3) 1 calc R U P A 2
C21' C 0.8839(4) 0.0474(6) 0.1981(4) 0.0198(12) Uani 0.486(3) 1 d G . P A 2
H21' H 0.9819 0.0250 0.1948 0.024 Uiso 0.486(3) 1 calc R U P A 2
C20' C 0.7820(6) 0.0398(7) 0.1409(4) 0.0205(12) Uani 0.486(3) 1 d G . P A 2
H20' H 0.8103 0.0121 0.0985 0.025 Uiso 0.486(3) 1 calc R U P A 2
C19' C 0.6386(5) 0.0726(6) 0.1458(4) 0.0195(13) Uani 0.486(3) 1 d G . P A 2
H19' H 0.5689 0.0673 0.1066 0.023 Uiso 0.486(3) 1 calc R U P A 2
C18' C 0.5971(4) 0.1130(5) 0.2078(3) 0.0164(11) Uani 0.486(3) 1 d G . P A 2
H18' H 0.4991 0.1354 0.2112 0.020 Uiso 0.486(3) 1 calc R U P A 2
Cl4S Cl 0.96868(7) 0.42339(4) -0.06385(4) 0.02684(13) Uani 1 1 d . . . . .
Cl5S Cl 0.66009(7) 0.48003(4) -0.08245(4) 0.03050(14) Uani 1 1 d . . . . .
Cl6S Cl 0.75985(8) 0.30531(4) 0.05575(4) 0.03336(15) Uani 1 1 d . . . . .
C2S C 0.8016(3) 0.42313(17) -0.00786(15) 0.0224(5) Uani 1 1 d . . . . .
H2S H 0.8102 0.4586 0.0327 0.027 Uiso 1 1 calc R U . . .
Cl1S Cl 0.80880(9) -0.10415(5) 0.65326(5) 0.04313(19) Uani 1 1 d . . . . .
Cl2S Cl 0.86960(9) 0.08488(6) 0.53490(5) 0.04419(19) Uani 1 1 d . . . . .
Cl3S Cl 0.72193(9) 0.05803(6) 0.70096(5) 0.04541(19) Uani 1 1 d . . . . .
C1S C 0.7466(3) 0.01629(18) 0.61335(17) 0.0302(6) Uani 1 1 d . . . . .
H1S H 0.6510 0.0225 0.5843 0.036 Uiso 1 1 calc R U . . .
C3S C 0.0101(3) 0.38040(17) 0.29232(16) 0.0267(5) Uani 1 1 d D . . . .
H3SA H -0.0850 0.4010 0.2615 0.032 Uiso 0.204(2) 1 calc R U P B 2
H3S H -0.0860 0.4141 0.2703 0.032 Uiso 0.796(2) 1 calc R U P B 1
Cl7S Cl 0.11839(16) 0.46627(10) 0.30003(8) 0.0361(3) Uani 0.796(2) 1 d D . P B
1
Cl8S Cl -0.0255(2) 0.28679(15) 0.39297(13) 0.0423(4) Uani 0.796(2) 1 d D . P B
1
Cl9X Cl 0.07519(16) 0.33187(6) 0.21485(6) 0.0428(3) Uani 0.796(2) 1 d D U P B 1
Cl7X Cl 0.0927(7) 0.4624(5) 0.3290(4) 0.0361(3) Uani 0.204(2) 1 d D . P B 2
Cl8X Cl 0.0103(11) 0.2969(7) 0.4013(6) 0.0423(4) Uani 0.204(2) 1 d D . P B 2
Cl9S Cl 0.1560(6) 0.3332(3) 0.2388(3) 0.0428(3) Uani 0.204(2) 1 d D . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd23 Cl24 2.3675(6) . ?
Pd23 P25 2.2450(5) . ?
Pd23 N2 2.0834(17) . ?
Pd23 C15 2.024(2) . ?
P25 C26 1.826(2) . ?
P25 C32 1.822(2) . ?
P25 C38 1.819(2) . ?
O16 C5 1.233(3) . ?
N1 N2 1.375(2) . ?
N1 C9 1.336(3) . ?
N1 C10 1.419(3) . ?
N2 C3 1.332(3) . ?
N6 H6 0.8922 . ?
N6 C5 1.346(3) . ?
N6 C7 1.498(4) . ?
N6 C16 1.494(5) . ?
C3 C4 1.401(3) . ?
C3 C8 1.488(3) . ?
C4 C5 1.462(3) . ?
C4 C9 1.375(3) . ?
C8 H8AA 0.9900 . ?
C8 H8AB 0.9900 . ?
C8 H8BC 0.9900 . ?
C8 H8BD 0.9900 . ?
C8 C7 1.487(5) . ?
C8 C16 1.497(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(3) . ?
C10 C15 1.406(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.398(3) . ?
C26 C27 1.396(3) . ?
C26 C31 1.390(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.400(3) . ?
C32 C37 1.390(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.394(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.375(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.394(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.401(3) . ?
C38 C43 1.387(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.386(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.382(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(3) . ?
C43 H43 0.9500 . ?
C7 H7 1.0000 . ?
C7 C17 1.516(5) . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C22 H22 0.9500 . ?
C16 H16 1.0000 . ?
C16 C17' 1.521(6) . ?
C17' C22' 1.3900 . ?
C17' C18' 1.3900 . ?
C22' H22' 0.9500 . ?
C22' C21' 1.3900 . ?
C21' H21' 0.9500 . ?
C21' C20' 1.3900 . ?
C20' H20' 0.9500 . ?
C20' C19' 1.3900 . ?
C19' H19' 0.9500 . ?
C19' C18' 1.3900 . ?
C18' H18' 0.9500 . ?
Cl4S C2S 1.762(2) . ?
Cl5S C2S 1.765(3) . ?
Cl6S C2S 1.761(2) . ?
C2S H2S 1.0000 . ?
Cl1S C1S 1.751(3) . ?
Cl2S C1S 1.756(3) . ?
Cl3S C1S 1.761(3) . ?
C1S H1S 1.0000 . ?
C3S H3SA 1.0000 . ?
C3S H3S 1.0000 . ?
C3S Cl7S 1.737(3) . ?
C3S Cl8S 1.765(3) . ?
C3S Cl9X 1.746(3) . ?
C3S Cl7X 1.786(7) . ?
C3S Cl8X 1.760(10) . ?
C3S Cl9S 1.819(5) . ?

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
P25 Pd23 Cl24 91.64(2) . . ?
N2 Pd23 Cl24 93.22(5) . . ?
N2 Pd23 P25 174.79(5) . . ?
C15 Pd23 Cl24 171.33(6) . . ?
C15 Pd23 P25 93.63(6) . . ?
C15 Pd23 N2 81.32(8) . . ?
C26 P25 Pd23 119.06(7) . . ?
C32 P25 Pd23 108.13(7) . . ?
C32 P25 C26 102.79(10) . . ?
C38 P25 Pd23 116.30(7) . . ?
C38 P25 C26 99.09(10) . . ?
C38 P25 C32 110.47(10) . . ?
N2 N1 C10 117.01(16) . . ?
C9 N1 N2 111.68(17) . . ?
C9 N1 C10 131.31(19) . . ?
N1 N2 Pd23 111.91(13) . . ?
C3 N2 Pd23 142.74(16) . . ?
C3 N2 N1 105.18(17) . . ?
C5 N6 H6 118.6 . . ?
C5 N6 C7 119.9(2) . . ?
C5 N6 C16 123.4(2) . . ?
C7 N6 H6 116.4 . . ?
C16 N6 H6 114.6 . . ?
N2 C3 C4 110.2(2) . . ?
N2 C3 C8 129.0(2) . . ?
C4 C3 C8 120.78(19) . . ?
C3 C4 C5 122.9(2) . . ?
C9 C4 C3 106.06(19) . . ?
C9 C4 C5 130.9(2) . . ?
O16 C5 N6 122.8(2) . . ?
O16 C5 C4 122.7(2) . . ?
N6 C5 C4 114.49(19) . . ?
C3 C8 H8AA 109.7 . . ?
C3 C8 H8AB 109.7 . . ?
C3 C8 H8BC 109.2 . . ?
C3 C8 H8BD 109.2 . . ?
C3 C8 C16 112.1(2) . . ?
H8AA C8 H8AB 108.2 . . ?
H8BC C8 H8BD 107.9 . . ?
C7 C8 C3 110.0(2) . . ?
C7 C8 H8AA 109.7 . . ?
C7 C8 H8AB 109.7 . . ?
C16 C8 H8BC 109.2 . . ?
C16 C8 H8BD 109.2 . . ?
N1 C9 C4 106.86(19) . . ?
N1 C9 H9 126.6 . . ?
C4 C9 H9 126.6 . . ?
C11 C10 N1 119.33(19) . . ?
C11 C10 C15 123.9(2) . . ?
C15 C10 N1 116.77(19) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.1(2) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(2) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 118.8 . . ?
C13 C14 C15 122.4(2) . . ?
C15 C14 H14 118.8 . . ?
C10 C15 Pd23 112.84(15) . . ?
C14 C15 Pd23 132.17(16) . . ?
C14 C15 C10 114.8(2) . . ?
C27 C26 P25 119.04(16) . . ?
C31 C26 P25 121.55(16) . . ?
C31 C26 C27 119.2(2) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.8(2) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.8(2) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.5(2) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.3(2) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.4(2) . . ?
C30 C31 H31 119.8 . . ?
C33 C32 P25 114.56(16) . . ?
C37 C32 P25 126.03(18) . . ?
C37 C32 C33 119.4(2) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(2) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C35 119.2(2) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.7(2) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.2(2) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 C36 119.8(2) . . ?
C32 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C39 C38 P25 120.99(17) . . ?
C43 C38 P25 119.46(17) . . ?
C43 C38 C39 119.2(2) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.1(2) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 119.9(2) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.3(2) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0(2) . . ?
C43 C42 H42 120.0 . . ?
C38 C43 H43 119.8 . . ?
C42 C43 C38 120.4(2) . . ?
C42 C43 H43 119.8 . . ?
N6 C7 H7 107.0 . . ?
N6 C7 C17 109.4(3) . . ?
C8 C7 N6 112.9(3) . . ?
C8 C7 H7 107.0 . . ?
C8 C7 C17 113.2(4) . . ?
C17 C7 H7 107.0 . . ?
C18 C17 C7 120.0(3) . . ?
C18 C17 C22 120.0 . . ?
C22 C17 C7 119.9(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C17 C22 H22 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
N6 C16 C8 112.5(3) . . ?
N6 C16 H16 106.7 . . ?
N6 C16 C17' 109.4(4) . . ?
C8 C16 H16 106.7 . . ?
C8 C16 C17' 114.5(4) . . ?
C17' C16 H16 106.7 . . ?
C22' C17' C16 120.1(4) . . ?
C22' C17' C18' 120.0 . . ?
C18' C17' C16 119.8(4) . . ?
C17' C22' H22' 120.0 . . ?
C21' C22' C17' 120.0 . . ?
C21' C22' H22' 120.0 . . ?
C22' C21' H21' 120.0 . . ?
C20' C21' C22' 120.0 . . ?
C20' C21' H21' 120.0 . . ?
C21' C20' H20' 120.0 . . ?
C21' C20' C19' 120.0 . . ?
C19' C20' H20' 120.0 . . ?
C20' C19' H19' 120.0 . . ?
C18' C19' C20' 120.0 . . ?
C18' C19' H19' 120.0 . . ?
C17' C18' H18' 120.0 . . ?
C19' C18' C17' 120.0 . . ?
C19' C18' H18' 120.0 . . ?
Cl4S C2S Cl5S 111.25(13) . . ?
Cl4S C2S H2S 108.5 . . ?
Cl5S C2S H2S 108.5 . . ?
Cl6S C2S Cl4S 110.26(14) . . ?
Cl6S C2S Cl5S 109.75(13) . . ?
Cl6S C2S H2S 108.5 . . ?
Cl1S C1S Cl2S 110.26(16) . . ?
Cl1S C1S Cl3S 110.28(14) . . ?
Cl1S C1S H1S 108.6 . . ?
Cl2S C1S Cl3S 110.31(14) . . ?
Cl2S C1S H1S 108.6 . . ?
Cl3S C1S H1S 108.6 . . ?
Cl7S C3S H3S 106.3 . . ?
Cl7S C3S Cl8S 115.32(16) . . ?
Cl7S C3S Cl9X 112.97(16) . . ?
Cl8S C3S H3S 106.3 . . ?
Cl9X C3S H3S 106.3 . . ?
Cl9X C3S Cl8S 109.08(15) . . ?
Cl7X C3S H3SA 118.1 . . ?
Cl7X C3S Cl9S 104.9(3) . . ?
Cl8X C3S H3SA 118.1 . . ?
Cl8X C3S Cl7X 89.7(3) . . ?
Cl8X C3S Cl9S 103.3(4) . . ?
Cl9S C3S H3SA 118.1 . . ?

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
Pd23 P25 C26 C27 50.1(2) . . . . ?
Pd23 P25 C26 C31 -135.19(16) . . . . ?
Pd23 P25 C32 C33 57.81(17) . . . . ?
Pd23 P25 C32 C37 -121.88(18) . . . . ?
Pd23 P25 C38 C39 172.49(15) . . . . ?
Pd23 P25 C38 C43 -14.2(2) . . . . ?
Pd23 N2 C3 C4 173.87(18) . . . . ?
Pd23 N2 C3 C8 -8.0(4) . . . . ?
P25 C26 C27 C28 175.06(17) . . . . ?
P25 C26 C31 C30 -175.48(17) . . . . ?
P25 C32 C33 C34 179.00(18) . . . . ?
P25 C32 C37 C36 -179.36(17) . . . . ?
P25 C38 C39 C40 175.86(18) . . . . ?
P25 C38 C43 C42 -174.68(18) . . . . ?
N1 N2 C3 C4 -0.6(2) . . . . ?
N1 N2 C3 C8 177.5(2) . . . . ?
N1 C10 C11 C12 178.2(2) . . . . ?
N1 C10 C15 Pd23 -1.6(2) . . . . ?
N1 C10 C15 C14 -177.66(19) . . . . ?
N2 N1 C9 C4 -0.5(2) . . . . ?
N2 N1 C10 C11 178.77(19) . . . . ?
N2 N1 C10 C15 -1.5(3) . . . . ?
N2 C3 C4 C5 -175.8(2) . . . . ?
N2 C3 C4 C9 0.3(3) . . . . ?
N2 C3 C8 C7 -158.5(3) . . . . ?
N2 C3 C8 C16 158.0(3) . . . . ?
N6 C7 C17 C18 -56.2(5) . . . . ?
N6 C7 C17 C22 126.6(4) . . . . ?
N6 C16 C17' C22' -116.3(4) . . . . ?
N6 C16 C17' C18' 68.4(5) . . . . ?
C3 C4 C5 O16 174.6(2) . . . . ?
C3 C4 C5 N6 -4.2(3) . . . . ?
C3 C4 C9 N1 0.1(2) . . . . ?
C3 C8 C7 N6 -44.5(4) . . . . ?
C3 C8 C7 C17 -169.5(3) . . . . ?
C3 C8 C16 N6 38.9(4) . . . . ?
C3 C8 C16 C17' 164.6(3) . . . . ?
C4 C3 C8 C7 19.5(3) . . . . ?
C4 C3 C8 C16 -24.0(4) . . . . ?
C5 N6 C7 C8 50.9(4) . . . . ?
C5 N6 C7 C17 177.9(3) . . . . ?
C5 N6 C16 C8 -42.5(4) . . . . ?
C5 N6 C16 C17' -170.8(3) . . . . ?
C5 C4 C9 N1 175.9(2) . . . . ?
C8 C3 C4 C5 5.8(3) . . . . ?
C8 C3 C4 C9 -178.0(2) . . . . ?
C8 C7 C17 C18 70.6(5) . . . . ?
C8 C7 C17 C22 -106.6(4) . . . . ?
C8 C16 C17' C22' 116.5(4) . . . . ?
C8 C16 C17' C18' -58.8(5) . . . . ?
C9 N1 N2 Pd23 -175.70(14) . . . . ?
C9 N1 N2 C3 0.7(2) . . . . ?
C9 N1 C10 C11 -2.0(3) . . . . ?
C9 N1 C10 C15 177.8(2) . . . . ?
C9 C4 C5 O16 -0.6(4) . . . . ?
C9 C4 C5 N6 -179.3(2) . . . . ?
C10 N1 N2 Pd23 3.7(2) . . . . ?
C10 N1 N2 C3 -179.92(18) . . . . ?
C10 N1 C9 C4 -179.8(2) . . . . ?
C10 C11 C12 C13 0.1(3) . . . . ?
C11 C10 C15 Pd23 178.15(18) . . . . ?
C11 C10 C15 C14 2.1(3) . . . . ?
C11 C12 C13 C14 0.7(3) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C13 C14 C15 Pd23 -176.37(17) . . . . ?
C13 C14 C15 C10 -1.3(3) . . . . ?
C15 C10 C11 C12 -1.6(3) . . . . ?
C26 P25 C32 C33 -68.94(17) . . . . ?
C26 P25 C32 C37 111.37(19) . . . . ?
C26 P25 C38 C39 -58.6(2) . . . . ?
C26 P25 C38 C43 114.67(19) . . . . ?
C26 C27 C28 C29 0.3(4) . . . . ?
C27 C26 C31 C30 -0.8(3) . . . . ?
C27 C28 C29 C30 -0.4(4) . . . . ?
C28 C29 C30 C31 -0.2(4) . . . . ?
C29 C30 C31 C26 0.8(3) . . . . ?
C31 C26 C27 C28 0.3(3) . . . . ?
C32 P25 C26 C27 169.56(18) . . . . ?
C32 P25 C26 C31 -15.8(2) . . . . ?
C32 P25 C38 C39 48.8(2) . . . . ?
C32 P25 C38 C43 -137.93(18) . . . . ?
C32 C33 C34 C35 0.6(3) . . . . ?
C33 C32 C37 C36 1.0(3) . . . . ?
C33 C34 C35 C36 0.4(3) . . . . ?
C34 C35 C36 C37 -0.7(3) . . . . ?
C35 C36 C37 C32 0.0(3) . . . . ?
C37 C32 C33 C34 -1.3(3) . . . . ?
C38 P25 C26 C27 -76.89(19) . . . . ?
C38 P25 C26 C31 97.77(19) . . . . ?
C38 P25 C32 C33 -173.88(16) . . . . ?
C38 P25 C32 C37 6.4(2) . . . . ?
C38 C39 C40 C41 -2.0(4) . . . . ?
C39 C38 C43 C42 -1.3(3) . . . . ?
C39 C40 C41 C42 0.1(4) . . . . ?
C40 C41 C42 C43 1.2(4) . . . . ?
C41 C42 C43 C38 -0.6(4) . . . . ?
C43 C38 C39 C40 2.5(3) . . . . ?
C7 N6 C5 O16 157.0(3) . . . . ?
C7 N6 C5 C4 -24.3(3) . . . . ?
C7 C17 C18 C19 -177.3(5) . . . . ?
C7 C17 C22 C21 177.3(5) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
C16 N6 C5 O16 -155.3(3) . . . . ?
C16 N6 C5 C4 23.5(4) . . . . ?
C16 C17' C22' C21' -175.2(6) . . . . ?
C16 C17' C18' C19' 175.3(6) . . . . ?
C17' C22' C21' C20' 0.0 . . . . ?
C22' C17' C18' C19' 0.0 . . . . ?
C22' C21' C20' C19' 0.0 . . . . ?
C21' C20' C19' C18' 0.0 . . . . ?
C20' C19' C18' C17' 0.0 . . . . ?
C18' C17' C22' C21' 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kuzn3567
_database_code_depnum_ccdc_archive 'CCDC 2217769'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2022-11-06 deposited with the CCDC.	2023-02-16 downloaded from the CCDC.
;
_audit_creation_date             2022-11-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H31 Cl N3 O P Pd, C4 H8 O2'
_chemical_formula_sum            'C42 H39 Cl N3 O3 P Pd'
_chemical_formula_weight         806.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0026 0.0018 '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 0.1436 0.1747 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0049 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0092 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0991 0.1041 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.0638 1.0986 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.923(2)
_cell_length_b                   11.870(2)
_cell_length_c                   15.665(3)
_cell_angle_alpha                96.22(3)
_cell_angle_beta                 101.71(3)
_cell_angle_gamma                113.13(3)
_cell_volume                     1788.6(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2452
_cell_measurement_temperature    100
_cell_measurement_theta_max      14.85
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22484
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        26.551
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         1.423
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  
'MarExperts mardtb goniostat and Rayonix SX 165 detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.745
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6670
_reflns_number_total             7957
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.675
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.0057(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         7957
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+1.7121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0849
_refine_special_details          ?
_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 Ternary CH refined with riding coordinates:
 C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C3S(H3SA,H3SB)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C13(H13), C14(H14), C15(H15), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
  C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42),
 C43(H43), C44(H44), C45(H45)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C2S(H2SA,H2SB,H2SC), C4S(H4SA,H4SB,H4SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd25 Pd 0.65901(2) 0.79672(2) 0.31056(2) 0.01872(7) Uani 1 1 d . . . . .
Cl26 Cl 0.51693(7) 0.59128(6) 0.22398(4) 0.02820(14) Uani 1 1 d . . . . .
P27 P 0.62033(6) 0.88824(6) 0.19498(4) 0.01969(13) Uani 1 1 d . . . . .
O24 O 0.56475(18) 0.35222(17) 0.44776(12) 0.0249(4) Uani 1 1 d . . . . .
N1 N 0.6957(2) 0.72400(19) 0.42415(13) 0.0194(4) Uani 1 1 d . . . . .
N3 N 0.7728(2) 0.78512(19) 0.58274(13) 0.0202(4) Uani 1 1 d . . . . .
N7 N 0.6750(2) 0.41229(19) 0.59605(14) 0.0216(4) Uani 1 1 d . . . . .
C2 C 0.7554(2) 0.8117(2) 0.50154(16) 0.0203(5) Uani 1 1 d . . . . .
C4 C 0.7319(2) 0.6644(2) 0.58651(16) 0.0207(5) Uani 1 1 d . . . . .
C5 C 0.7385(3) 0.6261(2) 0.67442(16) 0.0223(5) Uani 1 1 d . . . . .
H5A H 0.6487 0.6050 0.6884 0.027 Uiso 1 1 calc R U . . .
H5B H 0.8105 0.6966 0.7218 0.027 Uiso 1 1 calc R U . . .
C6 C 0.7723(3) 0.5128(2) 0.67223(16) 0.0214(5) Uani 1 1 d . . . . .
H6 H 0.7576 0.4808 0.7275 0.026 Uiso 1 1 calc R U . . .
C8 C 0.6346(2) 0.4352(2) 0.51444(17) 0.0211(5) Uani 1 1 d . . . . .
C9 C 0.6787(2) 0.5696(2) 0.51004(16) 0.0197(5) Uani 1 1 d . . . . .
C10 C 0.6589(2) 0.6041(2) 0.42859(16) 0.0208(5) Uani 1 1 d . . . . .
H10 H 0.6187 0.5416 0.3752 0.025 Uiso 1 1 calc R U . . .
C11 C 0.8032(2) 0.9407(2) 0.48924(16) 0.0203(5) Uani 1 1 d . . . . .
C12 C 0.8791(3) 1.0407(2) 0.56212(16) 0.0221(5) Uani 1 1 d . . . . .
H12 H 0.8949 1.0252 0.6207 0.026 Uiso 1 1 calc R U . . .
C13 C 0.9312(3) 1.1623(2) 0.54913(17) 0.0248(5) Uani 1 1 d . . . . .
H13 H 0.9838 1.2307 0.5983 0.030 Uiso 1 1 calc R U . . .
C14 C 0.9054(3) 1.1827(2) 0.46313(17) 0.0238(5) Uani 1 1 d . . . . .
H14 H 0.9413 1.2659 0.4536 0.029 Uiso 1 1 calc R U . . .
C15 C 0.8275(3) 1.0830(2) 0.39039(16) 0.0216(5) Uani 1 1 d . . . . .
H15 H 0.8097 1.0996 0.3323 0.026 Uiso 1 1 calc R U . . .
C16 C 0.7755(2) 0.9596(2) 0.40136(16) 0.0198(5) Uani 1 1 d . . . . .
C17 C 0.9235(3) 0.5467(2) 0.67365(16) 0.0214(5) Uani 1 1 d . . . . .
C18 C 0.9597(3) 0.4822(2) 0.61124(16) 0.0226(5) Uani 1 1 d . . . . .
H18 H 0.8895 0.4157 0.5656 0.027 Uiso 1 1 calc R U . . .
C19 C 1.0977(3) 0.5141(3) 0.61497(18) 0.0264(5) Uani 1 1 d . . . . .
H19 H 1.1208 0.4684 0.5723 0.032 Uiso 1 1 calc R U . . .
C20 C 1.2021(3) 0.6118(3) 0.68020(18) 0.0288(6) Uani 1 1 d . . . . .
H20 H 1.2963 0.6339 0.6822 0.035 Uiso 1 1 calc R U . . .
C21 C 1.1666(3) 0.6770(3) 0.74257(17) 0.0272(5) Uani 1 1 d . . . . .
H21 H 1.2371 0.7443 0.7875 0.033 Uiso 1 1 calc R U . . .
C22 C 1.0295(3) 0.6444(3) 0.73969(17) 0.0261(5) Uani 1 1 d . . . . .
H22 H 1.0069 0.6892 0.7833 0.031 Uiso 1 1 calc R U . . .
C23 C 0.6391(3) 0.2831(2) 0.60525(19) 0.0265(5) Uani 1 1 d . . . . .
H23A H 0.7161 0.2618 0.6008 0.040 Uiso 1 1 calc R U . . .
H23B H 0.5564 0.2269 0.5578 0.040 Uiso 1 1 calc R U . . .
H23C H 0.6208 0.2735 0.6634 0.040 Uiso 1 1 calc R U . . .
C28 C 0.7774(3) 0.9758(2) 0.16281(16) 0.0219(5) Uani 1 1 d . . . . .
C29 C 0.9038(3) 0.9856(3) 0.21234(17) 0.0259(5) Uani 1 1 d . . . . .
H29 H 0.9082 0.9525 0.2649 0.031 Uiso 1 1 calc R U . . .
C30 C 1.0231(3) 1.0430(3) 0.18578(18) 0.0281(6) Uani 1 1 d . . . . .
H30 H 1.1088 1.0500 0.2206 0.034 Uiso 1 1 calc R U . . .
C31 C 1.0180(3) 1.0900(3) 0.10885(19) 0.0289(6) Uani 1 1 d . . . . .
H31 H 1.0999 1.1290 0.0907 0.035 Uiso 1 1 calc R U . . .
C32 C 0.8928(3) 1.0800(3) 0.05827(19) 0.0316(6) Uani 1 1 d . . . . .
H32 H 0.8890 1.1125 0.0054 0.038 Uiso 1 1 calc R U . . .
C33 C 0.7737(3) 1.0231(3) 0.08462(18) 0.0280(6) Uani 1 1 d . . . . .
H33 H 0.6882 1.0158 0.0493 0.034 Uiso 1 1 calc R U . . .
C34 C 0.5363(3) 0.9906(2) 0.21513(17) 0.0230(5) Uani 1 1 d . . . . .
C35 C 0.5005(3) 1.0019(3) 0.29524(18) 0.0266(5) Uani 1 1 d . . . . .
H35 H 0.5208 0.9568 0.3383 0.032 Uiso 1 1 calc R U . . .
C36 C 0.4357(3) 1.0780(3) 0.3129(2) 0.0336(6) Uani 1 1 d . . . . .
H36 H 0.4123 1.0851 0.3678 0.040 Uiso 1 1 calc R U . . .
C37 C 0.4053(3) 1.1437(3) 0.2505(2) 0.0346(6) Uani 1 1 d . . . . .
H37 H 0.3624 1.1970 0.2629 0.042 Uiso 1 1 calc R U . . .
C38 C 0.4370(3) 1.1318(3) 0.1700(2) 0.0352(7) Uani 1 1 d . . . . .
H38 H 0.4138 1.1755 0.1267 0.042 Uiso 1 1 calc R U . . .
C39 C 0.5029(3) 1.0563(3) 0.15208(19) 0.0291(6) Uani 1 1 d . . . . .
H39 H 0.5253 1.0493 0.0968 0.035 Uiso 1 1 calc R U . . .
C40 C 0.5113(3) 0.7821(2) 0.08923(16) 0.0236(5) Uani 1 1 d . . . . .
C41 C 0.3759(3) 0.7652(3) 0.05262(18) 0.0287(6) Uani 1 1 d . . . . .
H41 H 0.3366 0.8104 0.0827 0.034 Uiso 1 1 calc R U . . .
C42 C 0.2989(3) 0.6814(3) -0.02856(19) 0.0353(7) Uani 1 1 d . . . . .
H42 H 0.2072 0.6702 -0.0540 0.042 Uiso 1 1 calc R U . . .
C43 C 0.3555(3) 0.6145(3) -0.07224(19) 0.0366(7) Uani 1 1 d . . . . .
H43 H 0.3026 0.5578 -0.1275 0.044 Uiso 1 1 calc R U . . .
C44 C 0.4884(3) 0.6303(3) -0.03554(19) 0.0331(6) Uani 1 1 d . . . . .
H44 H 0.5267 0.5838 -0.0653 0.040 Uiso 1 1 calc R U . . .
C45 C 0.5665(3) 0.7139(3) 0.04464(18) 0.0291(6) Uani 1 1 d . . . . .
H45 H 0.6583 0.7248 0.0693 0.035 Uiso 1 1 calc R U . . .
O1S O 0.8723(3) 0.7414(2) 0.03864(16) 0.0444(6) Uani 1 1 d . . . . .
O2S O 0.9486(2) 0.6031(2) 0.08601(15) 0.0432(5) Uani 1 1 d . . . . .
C1S C 0.8912(3) 0.6492(3) 0.0226(2) 0.0354(7) Uani 1 1 d . . . . .
C2S C 0.8533(4) 0.5720(3) -0.0688(2) 0.0426(8) Uani 1 1 d . . . . .
H2SA H 0.7582 0.5074 -0.0829 0.064 Uiso 1 1 calc R U . . .
H2SB H 0.9162 0.5320 -0.0709 0.064 Uiso 1 1 calc R U . . .
H2SC H 0.8608 0.6259 -0.1124 0.064 Uiso 1 1 calc R U . . .
C3S C 0.9821(4) 0.6690(3) 0.1781(2) 0.0422(7) Uani 1 1 d . . . . .
H3SA H 0.9756 0.6095 0.2185 0.051 Uiso 1 1 calc R U . . .
H3SB H 0.9150 0.7043 0.1838 0.051 Uiso 1 1 calc R U . . .
C4S C 1.1256(4) 0.7725(3) 0.2042(2) 0.0456(8) Uani 1 1 d . . . . .
H4SA H 1.1318 0.8311 0.1639 0.068 Uiso 1 1 calc R U . . .
H4SB H 1.1920 0.7371 0.2000 0.068 Uiso 1 1 calc R U . . .
H4SC H 1.1467 0.8170 0.2655 0.068 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd25 Cl26 2.3772(14) . ?
Pd25 P27 2.2611(9) . ?
Pd25 N1 2.095(2) . ?
Pd25 C16 2.029(3) . ?
P27 C28 1.828(3) . ?
P27 C34 1.825(3) . ?
P27 C40 1.822(3) . ?
O24 C8 1.227(3) . ?
N1 C2 1.361(3) . ?
N1 C10 1.333(3) . ?
N3 C2 1.338(3) . ?
N3 C4 1.335(3) . ?
N7 C6 1.469(3) . ?
N7 C8 1.358(3) . ?
N7 C23 1.458(3) . ?
C2 C11 1.459(3) . ?
C4 C5 1.493(3) . ?
C4 C9 1.397(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.527(4) . ?
C6 H6 1.0000 . ?
C6 C17 1.534(3) . ?
C8 C9 1.489(3) . ?
C9 C10 1.383(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(3) . ?
C11 C16 1.410(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.395(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(3) . ?
C17 C18 1.390(4) . ?
C17 C22 1.399(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(4) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C28 C29 1.393(4) . ?
C28 C33 1.401(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.396(4) . ?
C34 C39 1.401(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.380(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.398(4) . ?
C40 C45 1.392(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.396(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.378(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.386(4) . ?
C45 H45 0.9500 . ?
O1S C1S 1.200(4) . ?
O2S C1S 1.346(4) . ?
O2S C3S 1.465(4) . ?
C1S C2S 1.496(4) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.501(5) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?

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
P27 Pd25 Cl26 93.05(4) . . ?
N1 Pd25 Cl26 90.68(7) . . ?
N1 Pd25 P27 175.55(6) . . ?
C16 Pd25 Cl26 170.93(7) . . ?
C16 Pd25 P27 95.42(8) . . ?
C16 Pd25 N1 80.73(9) . . ?
C28 P27 Pd25 112.87(9) . . ?
C34 P27 Pd25 113.12(9) . . ?
C34 P27 C28 109.06(12) . . ?
C40 P27 Pd25 115.92(9) . . ?
C40 P27 C28 100.55(12) . . ?
C40 P27 C34 104.25(12) . . ?
C2 N1 Pd25 113.92(16) . . ?
C10 N1 Pd25 127.51(17) . . ?
C10 N1 C2 118.4(2) . . ?
C4 N3 C2 116.8(2) . . ?
C8 N7 C6 122.3(2) . . ?
C8 N7 C23 118.9(2) . . ?
C23 N7 C6 118.0(2) . . ?
N1 C2 C11 114.2(2) . . ?
N3 C2 N1 124.2(2) . . ?
N3 C2 C11 121.6(2) . . ?
N3 C4 C5 120.2(2) . . ?
N3 C4 C9 122.3(2) . . ?
C9 C4 C5 117.5(2) . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C4 C5 C6 110.3(2) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
N7 C6 C5 110.1(2) . . ?
N7 C6 H6 107.2 . . ?
N7 C6 C17 112.4(2) . . ?
C5 C6 H6 107.2 . . ?
C5 C6 C17 112.5(2) . . ?
C17 C6 H6 107.2 . . ?
O24 C8 N7 123.4(2) . . ?
O24 C8 C9 120.9(2) . . ?
N7 C8 C9 115.7(2) . . ?
C4 C9 C8 122.2(2) . . ?
C10 C9 C4 117.3(2) . . ?
C10 C9 C8 120.3(2) . . ?
N1 C10 C9 120.7(2) . . ?
N1 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C2 120.5(2) . . ?
C12 C11 C16 121.8(2) . . ?
C16 C11 C2 117.6(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.0(2) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.0(2) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.3(2) . . ?
C16 C15 H15 119.4 . . ?
C11 C16 Pd25 112.49(18) . . ?
C15 C16 Pd25 130.58(19) . . ?
C15 C16 C11 116.9(2) . . ?
C18 C17 C6 122.0(2) . . ?
C18 C17 C22 118.2(2) . . ?
C22 C17 C6 119.8(2) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 118.9(3) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(2) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 H22 119.5 . . ?
C21 C22 C17 121.1(3) . . ?
C21 C22 H22 119.5 . . ?
N7 C23 H23A 109.5 . . ?
N7 C23 H23B 109.5 . . ?
N7 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C28 P27 119.31(19) . . ?
C29 C28 C33 118.3(2) . . ?
C33 C28 P27 122.1(2) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.7(2) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.3(3) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.7(3) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 119.9 . . ?
C28 C33 H33 119.6 . . ?
C32 C33 C28 120.8(3) . . ?
C32 C33 H33 119.6 . . ?
C35 C34 P27 119.2(2) . . ?
C35 C34 C39 118.4(3) . . ?
C39 C34 P27 122.4(2) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.0(3) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.8(3) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(3) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.3(3) . . ?
C39 C38 H38 119.8 . . ?
C34 C39 H39 119.9 . . ?
C38 C39 C34 120.3(3) . . ?
C38 C39 H39 119.9 . . ?
C41 C40 P27 123.0(2) . . ?
C45 C40 P27 117.5(2) . . ?
C45 C40 C41 119.4(2) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 C40 119.4(3) . . ?
C42 C41 H41 120.3 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.4(3) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0(3) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.2(3) . . ?
C45 C44 H44 119.9 . . ?
C40 C45 H45 119.8 . . ?
C44 C45 C40 120.5(3) . . ?
C44 C45 H45 119.8 . . ?
C1S O2S C3S 116.0(3) . . ?
O1S C1S O2S 123.2(3) . . ?
O1S C1S C2S 124.5(3) . . ?
O2S C1S C2S 112.3(3) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O2S C3S H3SA 109.7 . . ?
O2S C3S H3SB 109.7 . . ?
O2S C3S C4S 109.9(3) . . ?
H3SA C3S H3SB 108.2 . . ?
C4S C3S H3SA 109.7 . . ?
C4S C3S H3SB 109.7 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?

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
Pd25 P27 C28 C29 -3.6(2) . . . . ?
Pd25 P27 C28 C33 169.9(2) . . . . ?
Pd25 P27 C34 C35 -1.6(2) . . . . ?
Pd25 P27 C34 C39 -179.96(19) . . . . ?
Pd25 P27 C40 C41 107.7(2) . . . . ?
Pd25 P27 C40 C45 -71.1(2) . . . . ?
Pd25 N1 C2 N3 171.51(19) . . . . ?
Pd25 N1 C2 C11 -9.8(3) . . . . ?
Pd25 N1 C10 C9 -173.62(17) . . . . ?
P27 C28 C29 C30 175.0(2) . . . . ?
P27 C28 C33 C32 -174.7(2) . . . . ?
P27 C34 C35 C36 -179.6(2) . . . . ?
P27 C34 C39 C38 179.1(2) . . . . ?
P27 C40 C41 C42 -179.6(2) . . . . ?
P27 C40 C45 C44 179.2(2) . . . . ?
O24 C8 C9 C4 166.0(2) . . . . ?
O24 C8 C9 C10 -9.4(4) . . . . ?
N1 C2 C11 C12 -173.4(2) . . . . ?
N1 C2 C11 C16 3.7(3) . . . . ?
N3 C2 C11 C12 5.3(4) . . . . ?
N3 C2 C11 C16 -177.5(2) . . . . ?
N3 C4 C5 C6 -146.1(2) . . . . ?
N3 C4 C9 C8 179.3(2) . . . . ?
N3 C4 C9 C10 -5.2(4) . . . . ?
N7 C6 C17 C18 -3.3(3) . . . . ?
N7 C6 C17 C22 177.2(2) . . . . ?
N7 C8 C9 C4 -13.1(3) . . . . ?
N7 C8 C9 C10 171.5(2) . . . . ?
C2 N1 C10 C9 1.2(3) . . . . ?
C2 N3 C4 C5 -175.7(2) . . . . ?
C2 N3 C4 C9 2.7(3) . . . . ?
C2 C11 C12 C13 176.0(2) . . . . ?
C2 C11 C16 Pd25 4.4(3) . . . . ?
C2 C11 C16 C15 -177.0(2) . . . . ?
C4 N3 C2 N1 2.0(4) . . . . ?
C4 N3 C2 C11 -176.6(2) . . . . ?
C4 C5 C6 N7 -53.0(3) . . . . ?
C4 C5 C6 C17 73.2(3) . . . . ?
C4 C9 C10 N1 3.1(4) . . . . ?
C5 C4 C9 C8 -2.2(3) . . . . ?
C5 C4 C9 C10 173.3(2) . . . . ?
C5 C6 C17 C18 -128.3(2) . . . . ?
C5 C6 C17 C22 52.3(3) . . . . ?
C6 N7 C8 O24 172.4(2) . . . . ?
C6 N7 C8 C9 -8.5(3) . . . . ?
C6 C17 C18 C19 -179.2(2) . . . . ?
C6 C17 C22 C21 180.0(2) . . . . ?
C8 N7 C6 C5 41.7(3) . . . . ?
C8 N7 C6 C17 -84.6(3) . . . . ?
C8 C9 C10 N1 178.7(2) . . . . ?
C9 C4 C5 C6 35.4(3) . . . . ?
C10 N1 C2 N3 -4.0(4) . . . . ?
C10 N1 C2 C11 174.7(2) . . . . ?
C11 C12 C13 C14 0.7(4) . . . . ?
C12 C11 C16 Pd25 -178.51(19) . . . . ?
C12 C11 C16 C15 0.1(4) . . . . ?
C12 C13 C14 C15 0.4(4) . . . . ?
C13 C14 C15 C16 -1.3(4) . . . . ?
C14 C15 C16 Pd25 179.35(19) . . . . ?
C14 C15 C16 C11 1.0(4) . . . . ?
C16 C11 C12 C13 -1.0(4) . . . . ?
C17 C18 C19 C20 -0.9(4) . . . . ?
C18 C17 C22 C21 0.5(4) . . . . ?
C18 C19 C20 C21 0.6(4) . . . . ?
C19 C20 C21 C22 0.2(4) . . . . ?
C20 C21 C22 C17 -0.8(4) . . . . ?
C22 C17 C18 C19 0.3(4) . . . . ?
C23 N7 C6 C5 -148.4(2) . . . . ?
C23 N7 C6 C17 85.4(3) . . . . ?
C23 N7 C8 O24 2.6(4) . . . . ?
C23 N7 C8 C9 -178.3(2) . . . . ?
C28 P27 C34 C35 -128.1(2) . . . . ?
C28 P27 C34 C39 53.6(2) . . . . ?
C28 P27 C40 C41 -130.3(2) . . . . ?
C28 P27 C40 C45 50.9(2) . . . . ?
C28 C29 C30 C31 -0.9(4) . . . . ?
C29 C28 C33 C32 -1.2(4) . . . . ?
C29 C30 C31 C32 0.3(4) . . . . ?
C30 C31 C32 C33 -0.2(4) . . . . ?
C31 C32 C33 C28 0.6(4) . . . . ?
C33 C28 C29 C30 1.3(4) . . . . ?
C34 P27 C28 C29 123.0(2) . . . . ?
C34 P27 C28 C33 -63.5(3) . . . . ?
C34 P27 C40 C41 -17.3(2) . . . . ?
C34 P27 C40 C45 163.8(2) . . . . ?
C34 C35 C36 C37 0.3(4) . . . . ?
C35 C34 C39 C38 0.7(4) . . . . ?
C35 C36 C37 C38 1.1(4) . . . . ?
C36 C37 C38 C39 -1.6(4) . . . . ?
C37 C38 C39 C34 0.7(4) . . . . ?
C39 C34 C35 C36 -1.2(4) . . . . ?
C40 P27 C28 C29 -127.7(2) . . . . ?
C40 P27 C28 C33 45.7(3) . . . . ?
C40 P27 C34 C35 125.2(2) . . . . ?
C40 P27 C34 C39 -53.2(2) . . . . ?
C40 C41 C42 C43 0.6(4) . . . . ?
C41 C40 C45 C44 0.3(4) . . . . ?
C41 C42 C43 C44 0.1(4) . . . . ?
C42 C43 C44 C45 -0.6(4) . . . . ?
C43 C44 C45 C40 0.4(4) . . . . ?
C45 C40 C41 C42 -0.8(4) . . . . ?
C1S O2S C3S C4S -89.1(3) . . . . ?
C3S O2S C1S O1S 2.8(4) . . . . ?
C3S O2S C1S C2S -176.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kuzn3574
_database_code_depnum_ccdc_archive 'CCDC 2217770'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2022-11-06 deposited with the CCDC.	2023-02-16 downloaded from the CCDC.
;
_audit_creation_date             2022-11-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H29 Cl N3 O P Pd'
_chemical_formula_sum            'C37 H29 Cl N3 O P Pd'
_chemical_formula_weight         704.45
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   35.7466(13)
_cell_length_b                   9.2750(3)
_cell_length_c                   26.6696(10)
_cell_angle_alpha                90
_cell_angle_beta                 127.8700(10)
_cell_angle_gamma                90
_cell_volume                     6980.2(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9510
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.904
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  0.2657
_exptl_absorpt_correction_T_min  0.2217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0795 before and 0.0523 after correction.
The Ratio of minimum to maximum transmission is 0.8344.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            76544
_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         26.997
_diffrn_reflns_theta_min         1.935
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Quest D8 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7174
_reflns_number_total             7614
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7614
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.190
_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)+(0.0216P)²+33.0453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0889
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5') \\sim Ueq, Uanis(C6')
\\sim Ueq, Uanis(N7') \\sim Ueq, Uanis(O23) \\sim Ueq, Uanis(C8) \\sim Ueq,
Uanis(N7) \\sim Ueq, Uanis(O23') \\sim Ueq, Uanis(C8') \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(N3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(N1') \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C15) \\sim Ueq,
Uanis(C14) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C16')
\\sim Ueq, Uanis(C15') \\sim Ueq, Uanis(C14') \\sim Ueq, Uanis(C13') \\sim Ueq,
Uanis(C12') \\sim Ueq, Uanis(C11') \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(N7) = Uanis(N7')
Uanis(C17) = Uanis(C17')
Uanis(N1) = Uanis(N1')
Uanis(C4) = Uanis(C4')
Uanis(C22) = Uanis(C22')
Uanis(C15) = Uanis(C15')
Uanis(C21') = Uanis(C21)
Uanis(N3) = Uanis(N3')
Uanis(C20) = Uanis(C20')
Uanis(C11) = Uanis(C11')
Uanis(C19) = Uanis(C19')
Uanis(C13') = Uanis(C12')
Uanis(C18) = Uanis(C18')
Uanis(C9) = Uanis(C9')
Uanis(C6) = Uanis(C6')
Uanis(C2) = Uanis(C2')
Uanis(C5) = Uanis(C5')
Uanis(C10') = Uanis(C10)
Uanis(C16) = Uanis(C16')
Uanis(C8') = Uanis(C8)
Uanis(C14) = Uanis(C14')
Uanis(O23') = Uanis(O23)
Uanis(C11') = Uanis(C11)
Uanis(C4) = Uanis(C4') = Uanis(C9') = Uanis(C9)
3. Others
 Sof(O23')=Sof(N1')=Sof(N3')=Sof(N7')=Sof(H7')=Sof(C2')=Sof(C4')=Sof(C5')=
 Sof(H5'A)=Sof(H5'B)=Sof(C6')=Sof(H6')=Sof(C8')=Sof(C9')=Sof(C10')=Sof(H10')=
 Sof(C16')=Sof(C15')=Sof(H15')=Sof(C14')=Sof(H14')=Sof(C13')=Sof(H13')=
 Sof(C12')=Sof(H12')=Sof(C11')=Sof(C20')=Sof(H20')=Sof(C19')=Sof(H19')=
 Sof(C18')=Sof(H18')=Sof(C17')=Sof(C22')=Sof(H22')=Sof(C21')=Sof(H21')=1-FVAR(1)
 Sof(O23)=Sof(N1)=Sof(N3)=Sof(N7)=Sof(H7)=Sof(C2)=Sof(C4)=Sof(C5)=Sof(H5A)=
 Sof(H5B)=Sof(C6)=Sof(H6)=Sof(C8)=Sof(C9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(C16)=
 Sof(C15)=Sof(H15)=Sof(C14)=Sof(H14)=Sof(C13)=Sof(H13)=Sof(C12)=Sof(H12)=
 Sof(C22)=Sof(H22)=Sof(C21)=Sof(H21)=Sof(C20)=Sof(H20)=Sof(C19)=Sof(H19)=
 Sof(C18)=Sof(H18)=Sof(C17)=FVAR(1)
4.a Riding coordinates:
 N7(H7), N7'(H7')
4.b Ternary CH refined with riding coordinates:
 C6(H6), C6'(H6')
4.c Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C5'(H5'A,H5'B)
4.d Aromatic/amide H refined with riding coordinates:
 C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44),
  C10(H10), C15(H15), C14(H14), C13(H13), C12(H12), C22(H22), C21(H21),
 C20(H20), C19(H19), C18(H18), C10'(H10'), C15'(H15'), C14'(H14'), C13'(H13'),
 C12'(H12'), C20'(H20'), C19'(H19'), C18'(H18'), C22'(H22'), C21'(H21')
4.e Fitted hexagon refined as free rotating group:
 C11(C16,C15,C14,C13,C12), C22(C21,C20,C19,C18,C17), C16'(C15',C14',C13',C12',
 C11'), C20'(C19',C18',C17',C22',C21')
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd24 Pd 0.62690(2) 0.68458(2) 0.58422(2) 0.01933(6) Uani 1 1 d . . . . .
Cl25 Cl 0.61670(3) 0.54681(8) 0.50088(4) 0.02907(16) Uani 1 1 d . . . . .
P26 P 0.69477(2) 0.78470(7) 0.61341(3) 0.01592(13) Uani 1 1 d . . . . .
C27 C 0.74016(9) 0.8140(3) 0.69874(12) 0.0187(5) Uani 1 1 d . . . . .
C28 C 0.73639(10) 0.7485(3) 0.74195(13) 0.0235(6) Uani 1 1 d . . . . .
H28 H 0.7086 0.6954 0.7271 0.028 Uiso 1 1 calc R U . . .
C29 C 0.77262(11) 0.7592(3) 0.80686(14) 0.0279(6) Uani 1 1 d . . . . .
H29 H 0.7696 0.7134 0.8360 0.033 Uiso 1 1 calc R U . . .
C30 C 0.81312(11) 0.8367(3) 0.82898(14) 0.0292(7) Uani 1 1 d . . . . .
H30 H 0.8377 0.8458 0.8733 0.035 Uiso 1 1 calc R U . . .
C31 C 0.81751(12) 0.9009(3) 0.78587(15) 0.0336(7) Uani 1 1 d . . . . .
H31 H 0.8455 0.9528 0.8008 0.040 Uiso 1 1 calc R U . . .
C32 C 0.78135(11) 0.8898(3) 0.72131(14) 0.0279(6) Uani 1 1 d . . . . .
H32 H 0.7847 0.9344 0.6921 0.033 Uiso 1 1 calc R U . . .
C33 C 0.68774(10) 0.9551(3) 0.57487(12) 0.0191(5) Uani 1 1 d . . . . .
C34 C 0.64622(10) 1.0350(3) 0.54793(13) 0.0219(6) Uani 1 1 d . . . . .
H34 H 0.6212 0.9966 0.5471 0.026 Uiso 1 1 calc R U . . .
C35 C 0.64162(11) 1.1697(3) 0.52255(14) 0.0255(6) Uani 1 1 d . . . . .
H35 H 0.6134 1.2237 0.5045 0.031 Uiso 1 1 calc R U . . .
C36 C 0.67779(11) 1.2270(3) 0.52315(14) 0.0259(6) Uani 1 1 d . . . . .
H36 H 0.6747 1.3206 0.5064 0.031 Uiso 1 1 calc R U . . .
C37 C 0.71863(11) 1.1465(3) 0.54838(14) 0.0238(6) Uani 1 1 d . . . . .
H37 H 0.7431 1.1844 0.5480 0.029 Uiso 1 1 calc R U . . .
C38 C 0.72371(10) 1.0115(3) 0.57403(13) 0.0202(5) Uani 1 1 d . . . . .
H38 H 0.7517 0.9569 0.5911 0.024 Uiso 1 1 calc R U . . .
C39 C 0.72665(9) 0.6684(3) 0.59633(13) 0.0180(5) Uani 1 1 d . . . . .
C40 C 0.71786(11) 0.6727(3) 0.53774(14) 0.0238(6) Uani 1 1 d . . . . .
H40 H 0.6950 0.7380 0.5059 0.029 Uiso 1 1 calc R U . . .
C41 C 0.74229(12) 0.5819(3) 0.52571(16) 0.0293(7) Uani 1 1 d . . . . .
H41 H 0.7365 0.5863 0.4859 0.035 Uiso 1 1 calc R U . . .
C42 C 0.77529(11) 0.4846(3) 0.57154(15) 0.0276(6) Uani 1 1 d . . . . .
H42 H 0.7923 0.4235 0.5634 0.033 Uiso 1 1 calc R U . . .
C43 C 0.78309(11) 0.4772(3) 0.62879(15) 0.0278(6) Uani 1 1 d . . . . .
H43 H 0.8050 0.4088 0.6597 0.033 Uiso 1 1 calc R U . . .
C44 C 0.75930(10) 0.5686(3) 0.64176(13) 0.0228(6) Uani 1 1 d . . . . .
H44 H 0.7652 0.5633 0.6817 0.027 Uiso 1 1 calc R U . . .
O23 O 0.53349(15) 0.1418(4) 0.5034(2) 0.0414(9) Uani 0.637(2) 1 d . U P A 1
N1 N 0.5756(4) 0.5568(11) 0.5763(4) 0.0183(14) Uani 0.637(2) 1 d . . P A 1
N3 N 0.5474(3) 0.5103(6) 0.6371(3) 0.0280(13) Uani 0.637(2) 1 d . U P A 1
N7 N 0.49640(17) 0.1110(5) 0.5474(2) 0.0304(10) Uani 0.637(2) 1 d . U P A 1
H7 H 0.4939 0.0088 0.5335 0.037 Uiso 0.637(2) 1 d R U P A 1
C2 C 0.5691(3) 0.5924(7) 0.6207(4) 0.0210(14) Uani 0.637(2) 1 d . U P A 1
C4 C 0.5305(2) 0.3823(6) 0.6080(3) 0.0281(12) Uani 0.637(2) 1 d . . P A 1
C5 C 0.5087(2) 0.2821(7) 0.6271(3) 0.0344(11) Uani 0.637(2) 1 d . U P A 1
H5A H 0.4917 0.3390 0.6388 0.041 Uiso 0.637(2) 1 calc R U P A 1
H5B H 0.5341 0.2272 0.6651 0.041 Uiso 0.637(2) 1 calc R U P A 1
C6 C 0.47480(18) 0.1783(6) 0.5752(3) 0.0351(10) Uani 0.637(2) 1 d . U P A 1
H6 H 0.4463 0.2340 0.5408 0.042 Uiso 0.637(2) 1 calc R U P A 1
C8 C 0.5217(2) 0.1869(7) 0.5351(3) 0.0337(14) Uani 0.637(2) 1 d . U P A 1
C9 C 0.5361(2) 0.3356(7) 0.5630(4) 0.0281(12) Uani 0.637(2) 1 d . . P A 1
C10 C 0.5585(4) 0.4276(11) 0.5479(4) 0.0226(15) Uani 0.637(2) 1 d . U P A 1
H10 H 0.5619 0.3986 0.5167 0.027 Uiso 0.637(2) 1 calc R U P A 1
C11 C 0.5912(2) 0.7278(5) 0.6519(3) 0.0228(9) Uani 0.637(2) 1 d G U P A 1
C16 C 0.6193(3) 0.7987(7) 0.6400(3) 0.0224(9) Uani 0.637(2) 1 d G U P A 1
C15 C 0.6375(2) 0.9344(7) 0.6658(4) 0.0229(9) Uani 0.637(2) 1 d G U P A 1
H15 H 0.6567 0.9828 0.6576 0.027 Uiso 0.637(2) 1 calc R U P A 1
C14 C 0.6277(2) 0.9993(5) 0.7035(3) 0.0269(10) Uani 0.637(2) 1 d G U P A 1
H14 H 0.6401 1.0921 0.7211 0.032 Uiso 0.637(2) 1 calc R U P A 1
C13 C 0.59959(19) 0.9285(5) 0.7154(3) 0.0323(15) Uani 0.637(2) 1 d G U P A 1
H13 H 0.5928 0.9728 0.7412 0.039 Uiso 0.637(2) 1 calc R U P A 1
C12 C 0.58137(19) 0.7927(5) 0.6896(3) 0.0320(14) Uani 0.637(2) 1 d G U P A 1
H12 H 0.5622 0.7443 0.6978 0.038 Uiso 0.637(2) 1 calc R U P A 1
C22 C 0.42603(14) 0.1077(3) 0.6078(2) 0.0400(13) Uani 0.637(2) 1 d G . P A 1
H22 H 0.4146 0.2040 0.5982 0.048 Uiso 0.637(2) 1 calc R U P A 1
C21 C 0.41041(14) 0.0113(4) 0.6313(2) 0.0448(14) Uani 0.637(2) 1 d G . P A 1
H21 H 0.3883 0.0418 0.6377 0.054 Uiso 0.637(2) 1 calc R U P A 1
C20 C 0.42717(15) -0.1296(4) 0.6453(2) 0.0530(15) Uani 0.637(2) 1 d G . P A 1
H20 H 0.4165 -0.1954 0.6614 0.064 Uiso 0.637(2) 1 calc R U P A 1
C19 C 0.45954(14) -0.1742(3) 0.6359(2) 0.0526(15) Uani 0.637(2) 1 d G . P A 1
H19 H 0.4710 -0.2705 0.6455 0.063 Uiso 0.637(2) 1 calc R U P A 1
C18 C 0.47516(12) -0.0779(4) 0.61237(19) 0.0446(13) Uani 0.637(2) 1 d G . P A 1
H18 H 0.4973 -0.1083 0.6059 0.053 Uiso 0.637(2) 1 calc R U P A 1
C17 C 0.45840(12) 0.0631(4) 0.59833(18) 0.0356(11) Uani 0.637(2) 1 d G . P A 1
O23' O 0.5123(3) 0.1883(9) 0.5005(5) 0.0414(9) Uani 0.363(2) 1 d . U P A 2
N1' N 0.5757(7) 0.576(2) 0.5885(8) 0.0183(14) Uani 0.363(2) 1 d . U P A 2
N3' N 0.5462(5) 0.5581(12) 0.6448(7) 0.0280(13) Uani 0.363(2) 1 d . . P A 2
N7' N 0.4956(3) 0.1500(10) 0.5687(4) 0.0304(10) Uani 0.363(2) 1 d . U P A 2
H7' H 0.4818 0.0752 0.5468 0.037 Uiso 0.363(2) 1 d R U P A 2
C2' C 0.5719(6) 0.6307(15) 0.6309(8) 0.0210(14) Uani 0.363(2) 1 d . . P A 2
C4' C 0.5285(4) 0.4339(12) 0.6179(7) 0.0281(12) Uani 0.363(2) 1 d . . P A 2
C5' C 0.5002(4) 0.3491(12) 0.6339(5) 0.0344(11) Uani 0.363(2) 1 d . U P A 2
H5'A H 0.5121 0.3730 0.6777 0.041 Uiso 0.363(2) 1 calc R U P A 2
H5'B H 0.4664 0.3776 0.6045 0.041 Uiso 0.363(2) 1 calc R U P A 2
C6' C 0.5044(3) 0.1888(11) 0.6288(5) 0.0351(10) Uani 0.363(2) 1 d . U P A 2
H6' H 0.5376 0.1596 0.6645 0.042 Uiso 0.363(2) 1 calc R U P A 2
C8' C 0.5135(4) 0.2298(13) 0.5446(6) 0.0337(14) Uani 0.363(2) 1 d . U P A 2
C9' C 0.5323(4) 0.3704(13) 0.5743(8) 0.0281(12) Uani 0.363(2) 1 d . . P A 2
C10' C 0.5570(7) 0.450(2) 0.5595(8) 0.0226(15) Uani 0.363(2) 1 d . . P A 2
H10' H 0.5605 0.4158 0.5290 0.027 Uiso 0.363(2) 1 calc R U P A 2
C16' C 0.6238(5) 0.8208(13) 0.6465(6) 0.0224(9) Uani 0.363(2) 1 d G U P A 2
C15' C 0.6439(5) 0.9561(14) 0.6699(7) 0.0229(9) Uani 0.363(2) 1 d G U P A 2
H15' H 0.6632 0.9970 0.6603 0.027 Uiso 0.363(2) 1 calc R U P A 2
C14' C 0.6358(4) 1.0317(9) 0.7073(6) 0.0269(10) Uani 0.363(2) 1 d G U P A 2
H14' H 0.6495 1.1243 0.7233 0.032 Uiso 0.363(2) 1 calc R U P A 2
C13' C 0.6075(3) 0.9719(8) 0.7214(5) 0.0240(17) Uani 0.363(2) 1 d G U P A 2
H13' H 0.6019 1.0236 0.7470 0.029 Uiso 0.363(2) 1 calc R U P A 2
C12' C 0.5874(3) 0.8365(9) 0.6980(5) 0.0240(17) Uani 0.363(2) 1 d G U P A 2
H12' H 0.5681 0.7957 0.7076 0.029 Uiso 0.363(2) 1 calc R U P A 2
C11' C 0.5956(4) 0.7610(9) 0.6605(5) 0.0228(9) Uani 0.363(2) 1 d G U P A 2
C20' C 0.4113(2) -0.0280(9) 0.6553(4) 0.0530(15) Uani 0.363(2) 1 d G . P A 2
H20' H 0.3909 -0.0752 0.6615 0.064 Uiso 0.363(2) 1 calc R U P A 2
C19' C 0.4600(2) -0.0293(9) 0.7032(3) 0.0526(15) Uani 0.363(2) 1 d G . P A 2
H19' H 0.4729 -0.0774 0.7421 0.063 Uiso 0.363(2) 1 calc R U P A 2
C18' C 0.48998(17) 0.0398(8) 0.6941(3) 0.0446(13) Uani 0.363(2) 1 d G . P A 2
H18' H 0.5233 0.0389 0.7268 0.053 Uiso 0.363(2) 1 calc R U P A 2
C17' C 0.4712(2) 0.1101(8) 0.6371(3) 0.0356(11) Uani 0.363(2) 1 d G . P A 2
C22' C 0.4225(2) 0.1114(9) 0.5892(3) 0.0400(13) Uani 0.363(2) 1 d G . P A 2
H22' H 0.4097 0.1595 0.5503 0.048 Uiso 0.363(2) 1 calc R U P A 2
C21' C 0.39258(17) 0.0424(9) 0.5983(3) 0.0448(14) Uani 0.363(2) 1 d G . P A 2
H21' H 0.3593 0.0432 0.5656 0.054 Uiso 0.363(2) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd24 Cl25 2.3897(8) . ?
Pd24 P26 2.2439(7) . ?
Pd24 N1 2.082(11) . ?
Pd24 C16 1.976(5) . ?
Pd24 N1' 2.15(2) . ?
Pd24 C16' 2.142(9) . ?
P26 C27 1.831(3) . ?
P26 C33 1.817(3) . ?
P26 C39 1.818(3) . ?
C27 C28 1.380(4) . ?
C27 C32 1.392(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.399(4) . ?
C33 C38 1.401(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.382(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.391(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.393(4) . ?
C39 C44 1.397(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.389(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.375(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(4) . ?
C44 H44 0.9500 . ?
O23 C8 1.227(8) . ?
N1 C2 1.381(10) . ?
N1 C10 1.348(13) . ?
N3 C2 1.336(13) . ?
N3 C4 1.343(8) . ?
N7 H7 1.0020 . ?
N7 C6 1.496(8) . ?
N7 C8 1.336(8) . ?
C2 C11 1.445(7) . ?
C4 C5 1.490(8) . ?
C4 C9 1.399(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.501(8) . ?
C6 H6 1.0000 . ?
C6 C17 1.519(5) . ?
C8 C9 1.501(9) . ?
C9 C10 1.389(13) . ?
C10 H10 0.9500 . ?
C11 C16 1.3900 . ?
C11 C12 1.3900 . ?
C16 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C12 1.3900 . ?
C12 H12 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.3900 . ?
C22 C17 1.3900 . ?
C21 H21 0.9500 . ?
C21 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?
O23' C8' 1.214(15) . ?
N1' C2' 1.32(2) . ?
N1' C10' 1.33(3) . ?
N3' C2' 1.36(3) . ?
N3' C4' 1.298(15) . ?
N7' H7' 0.8439 . ?
N7' C6' 1.475(14) . ?
N7' C8' 1.370(15) . ?
C2' C11' 1.408(15) . ?
C4' C5' 1.535(15) . ?
C4' C9' 1.382(15) . ?
C5' H5'A 0.9900 . ?
C5' H5'B 0.9900 . ?
C5' C6' 1.509(14) . ?
C6' H6' 1.0000 . ?
C6' C17' 1.520(10) . ?
C8' C9' 1.457(17) . ?
C9' C10' 1.38(3) . ?
C10' H10' 0.9500 . ?
C16' C15' 1.3900 . ?
C16' C11' 1.3900 . ?
C15' H15' 0.9500 . ?
C15' C14' 1.3900 . ?
C14' H14' 0.9500 . ?
C14' C13' 1.3900 . ?
C13' H13' 0.9500 . ?
C13' C12' 1.3900 . ?
C12' H12' 0.9500 . ?
C12' C11' 1.3900 . ?
C20' H20' 0.9500 . ?
C20' C19' 1.3900 . ?
C20' C21' 1.3900 . ?
C19' H19' 0.9500 . ?
C19' C18' 1.3900 . ?
C18' H18' 0.9500 . ?
C18' C17' 1.3900 . ?
C17' C22' 1.3900 . ?
C22' H22' 0.9500 . ?
C22' C21' 1.3900 . ?
C21' H21' 0.9500 . ?

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
P26 Pd24 Cl25 93.39(3) . . ?
N1 Pd24 Cl25 88.83(16) . . ?
N1 Pd24 P26 165.4(3) . . ?
C16 Pd24 Cl25 166.9(2) . . ?
C16 Pd24 P26 97.82(19) . . ?
C16 Pd24 N1 82.0(3) . . ?
N1' Pd24 Cl25 98.6(4) . . ?
N1' Pd24 P26 161.6(5) . . ?
C16' Pd24 Cl25 170.1(4) . . ?
C16' Pd24 P26 92.6(4) . . ?
C16' Pd24 N1' 77.6(5) . . ?
C27 P26 Pd24 115.92(9) . . ?
C33 P26 Pd24 114.78(9) . . ?
C33 P26 C27 106.47(12) . . ?
C33 P26 C39 105.34(12) . . ?
C39 P26 Pd24 112.21(9) . . ?
C39 P26 C27 100.71(12) . . ?
C28 C27 P26 120.4(2) . . ?
C28 C27 C32 118.7(3) . . ?
C32 C27 P26 120.5(2) . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.0(3) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0(3) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.4(3) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.3(3) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 H32 119.7 . . ?
C31 C32 C27 120.5(3) . . ?
C31 C32 H32 119.7 . . ?
C34 C33 P26 119.1(2) . . ?
C34 C33 C38 119.3(2) . . ?
C38 C33 P26 121.6(2) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.7(3) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.5(3) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.3(3) . . ?
C38 C37 H37 119.8 . . ?
C33 C38 H38 119.9 . . ?
C37 C38 C33 120.1(3) . . ?
C37 C38 H38 119.9 . . ?
C40 C39 P26 121.3(2) . . ?
C40 C39 C44 119.0(2) . . ?
C44 C39 P26 119.6(2) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.2(3) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.4(3) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.6(3) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.6(3) . . ?
C44 C43 H43 119.7 . . ?
C39 C44 H44 119.9 . . ?
C43 C44 C39 120.2(3) . . ?
C43 C44 H44 119.9 . . ?
C2 N1 Pd24 112.3(6) . . ?
C10 N1 Pd24 129.0(6) . . ?
C10 N1 C2 116.0(9) . . ?
C2 N3 C4 117.4(6) . . ?
C6 N7 H7 128.4 . . ?
C8 N7 H7 109.1 . . ?
C8 N7 C6 122.4(5) . . ?
N1 C2 C11 112.3(9) . . ?
N3 C2 N1 125.6(7) . . ?
N3 C2 C11 122.0(7) . . ?
N3 C4 C5 119.8(6) . . ?
N3 C4 C9 121.3(6) . . ?
C9 C4 C5 118.7(5) . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
C4 C5 C6 112.4(5) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
N7 C6 C5 110.7(4) . . ?
N7 C6 H6 107.8 . . ?
N7 C6 C17 110.7(4) . . ?
C5 C6 H6 107.8 . . ?
C5 C6 C17 111.8(4) . . ?
C17 C6 H6 107.8 . . ?
O23 C8 N7 124.1(6) . . ?
O23 C8 C9 119.8(5) . . ?
N7 C8 C9 116.1(6) . . ?
C4 C9 C8 121.5(5) . . ?
C10 C9 C4 118.0(6) . . ?
C10 C9 C8 120.3(6) . . ?
N1 C10 C9 121.7(6) . . ?
N1 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C16 C11 C2 119.8(6) . . ?
C16 C11 C12 120.0 . . ?
C12 C11 C2 120.0(6) . . ?
C11 C16 Pd24 111.8(3) . . ?
C15 C16 Pd24 128.2(3) . . ?
C15 C16 C11 120.0 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C17 120.0 . . ?
C17 C22 H22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C22 C17 C6 115.8(3) . . ?
C18 C17 C6 124.1(3) . . ?
C18 C17 C22 120.0 . . ?
C2' N1' Pd24 114.0(14) . . ?
C2' N1' C10' 123.5(19) . . ?
C10' N1' Pd24 121.4(12) . . ?
C4' N3' C2' 117.9(13) . . ?
C6' N7' H7' 126.9 . . ?
C8' N7' H7' 111.0 . . ?
C8' N7' C6' 121.9(9) . . ?
N1' C2' N3' 119.2(15) . . ?
N1' C2' C11' 117.7(18) . . ?
N3' C2' C11' 123.0(15) . . ?
N3' C4' C5' 118.8(13) . . ?
N3' C4' C9' 125.3(11) . . ?
C9' C4' C5' 115.9(10) . . ?
C4' C5' H5'A 109.4 . . ?
C4' C5' H5'B 109.4 . . ?
H5'A C5' H5'B 108.0 . . ?
C6' C5' C4' 111.1(9) . . ?
C6' C5' H5'A 109.4 . . ?
C6' C5' H5'B 109.4 . . ?
N7' C6' C5' 111.8(8) . . ?
N7' C6' H6' 107.9 . . ?
N7' C6' C17' 112.0(8) . . ?
C5' C6' H6' 107.9 . . ?
C5' C6' C17' 109.2(8) . . ?
C17' C6' H6' 107.9 . . ?
O23' C8' N7' 122.4(11) . . ?
O23' C8' C9' 122.6(11) . . ?
N7' C8' C9' 114.9(11) . . ?
C4' C9' C8' 126.0(11) . . ?
C4' C9' C10' 114.9(11) . . ?
C10' C9' C8' 119.1(13) . . ?
N1' C10' C9' 119.0(14) . . ?
N1' C10' H10' 120.5 . . ?
C9' C10' H10' 120.5 . . ?
C15' C16' Pd24 128.5(6) . . ?
C15' C16' C11' 120.0 . . ?
C11' C16' Pd24 111.4(6) . . ?
C16' C15' H15' 120.0 . . ?
C14' C15' C16' 120.0 . . ?
C14' C15' H15' 120.0 . . ?
C15' C14' H14' 120.0 . . ?
C15' C14' C13' 120.0 . . ?
C13' C14' H14' 120.0 . . ?
C14' C13' H13' 120.0 . . ?
C12' C13' C14' 120.0 . . ?
C12' C13' H13' 120.0 . . ?
C13' C12' H12' 120.0 . . ?
C13' C12' C11' 120.0 . . ?
C11' C12' H12' 120.0 . . ?
C16' C11' C2' 118.6(11) . . ?
C12' C11' C2' 121.1(11) . . ?
C12' C11' C16' 120.0 . . ?
C19' C20' H20' 120.0 . . ?
C19' C20' C21' 120.0 . . ?
C21' C20' H20' 120.0 . . ?
C20' C19' H19' 120.0 . . ?
C20' C19' C18' 120.0 . . ?
C18' C19' H19' 120.0 . . ?
C19' C18' H18' 120.0 . . ?
C17' C18' C19' 120.0 . . ?
C17' C18' H18' 120.0 . . ?
C18' C17' C6' 119.2(5) . . ?
C18' C17' C22' 120.0 . . ?
C22' C17' C6' 120.7(5) . . ?
C17' C22' H22' 120.0 . . ?
C17' C22' C21' 120.0 . . ?
C21' C22' H22' 120.0 . . ?
C20' C21' H21' 120.0 . . ?
C22' C21' C20' 120.0 . . ?
C22' C21' H21' 120.0 . . ?

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
Pd24 P26 C27 C28 14.0(3) . . . . ?
Pd24 P26 C27 C32 -172.8(2) . . . . ?
Pd24 P26 C33 C34 20.6(2) . . . . ?
Pd24 P26 C33 C38 -162.3(2) . . . . ?
Pd24 P26 C39 C40 88.2(2) . . . . ?
Pd24 P26 C39 C44 -89.3(2) . . . . ?
Pd24 N1 C2 N3 -163.4(7) . . . . ?
Pd24 N1 C2 C11 12.7(10) . . . . ?
Pd24 N1 C10 C9 159.4(7) . . . . ?
Pd24 C16 C15 C14 178.9(6) . . . . ?
Pd24 N1' C2' N3' -170.0(12) . . . . ?
Pd24 N1' C2' C11' 9(2) . . . . ?
Pd24 N1' C10' C9' 166.4(13) . . . . ?
Pd24 C16' C15' C14' 176.5(10) . . . . ?
Pd24 C16' C11' C2' -3.5(11) . . . . ?
Pd24 C16' C11' C12' -177.1(8) . . . . ?
P26 C27 C28 C29 174.1(2) . . . . ?
P26 C27 C32 C31 -174.2(3) . . . . ?
P26 C33 C34 C35 175.2(2) . . . . ?
P26 C33 C38 C37 -175.2(2) . . . . ?
P26 C39 C40 C41 -179.3(2) . . . . ?
P26 C39 C44 C43 178.6(2) . . . . ?
C27 P26 C33 C34 -109.0(2) . . . . ?
C27 P26 C33 C38 68.0(2) . . . . ?
C27 P26 C39 C40 -147.9(2) . . . . ?
C27 P26 C39 C44 34.6(2) . . . . ?
C27 C28 C29 C30 0.2(5) . . . . ?
C28 C27 C32 C31 -0.8(5) . . . . ?
C28 C29 C30 C31 -1.2(5) . . . . ?
C29 C30 C31 C32 1.1(5) . . . . ?
C30 C31 C32 C27 -0.1(5) . . . . ?
C32 C27 C28 C29 0.8(4) . . . . ?
C33 P26 C27 C28 143.0(2) . . . . ?
C33 P26 C27 C32 -43.7(3) . . . . ?
C33 P26 C39 C40 -37.4(3) . . . . ?
C33 P26 C39 C44 145.2(2) . . . . ?
C33 C34 C35 C36 0.3(4) . . . . ?
C34 C33 C38 C37 1.8(4) . . . . ?
C34 C35 C36 C37 1.3(4) . . . . ?
C35 C36 C37 C38 -1.4(4) . . . . ?
C36 C37 C38 C33 -0.2(4) . . . . ?
C38 C33 C34 C35 -1.9(4) . . . . ?
C39 P26 C27 C28 -107.3(2) . . . . ?
C39 P26 C27 C32 65.9(3) . . . . ?
C39 P26 C33 C34 144.6(2) . . . . ?
C39 P26 C33 C38 -38.4(3) . . . . ?
C39 C40 C41 C42 0.9(5) . . . . ?
C40 C39 C44 C43 1.1(4) . . . . ?
C40 C41 C42 C43 1.0(5) . . . . ?
C41 C42 C43 C44 -1.8(5) . . . . ?
C42 C43 C44 C39 0.7(4) . . . . ?
C44 C39 C40 C41 -1.9(4) . . . . ?
O23 C8 C9 C4 -168.9(6) . . . . ?
O23 C8 C9 C10 6.5(11) . . . . ?
N1 C2 C11 C16 -6.0(9) . . . . ?
N1 C2 C11 C12 168.7(6) . . . . ?
N3 C2 C11 C16 170.4(6) . . . . ?
N3 C2 C11 C12 -14.9(10) . . . . ?
N3 C4 C5 C6 156.1(6) . . . . ?
N3 C4 C9 C8 173.8(7) . . . . ?
N3 C4 C9 C10 -1.6(9) . . . . ?
N7 C6 C17 C22 -161.9(3) . . . . ?
N7 C6 C17 C18 20.7(5) . . . . ?
N7 C8 C9 C4 10.7(9) . . . . ?
N7 C8 C9 C10 -174.0(7) . . . . ?
C2 N1 C10 C9 -0.6(15) . . . . ?
C2 N3 C4 C5 176.2(7) . . . . ?
C2 N3 C4 C9 1.0(10) . . . . ?
C2 C11 C16 Pd24 -4.4(6) . . . . ?
C2 C11 C16 C15 174.7(6) . . . . ?
C2 C11 C12 C13 -174.7(6) . . . . ?
C4 N3 C2 N1 -0.1(13) . . . . ?
C4 N3 C2 C11 -175.9(7) . . . . ?
C4 C5 C6 N7 47.7(6) . . . . ?
C4 C5 C6 C17 171.6(5) . . . . ?
C4 C9 C10 N1 1.4(13) . . . . ?
C5 C4 C9 C8 -1.5(8) . . . . ?
C5 C4 C9 C10 -176.9(8) . . . . ?
C5 C6 C17 C22 74.1(5) . . . . ?
C5 C6 C17 C18 -103.2(5) . . . . ?
C6 N7 C8 O23 -167.9(6) . . . . ?
C6 N7 C8 C9 12.5(8) . . . . ?
C8 N7 C6 C5 -42.1(7) . . . . ?
C8 N7 C6 C17 -166.7(5) . . . . ?
C8 C9 C10 N1 -174.1(8) . . . . ?
C9 C4 C5 C6 -28.6(7) . . . . ?
C10 N1 C2 N3 -0.2(15) . . . . ?
C10 N1 C2 C11 176.0(8) . . . . ?
C11 C16 C15 C14 0.0 . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C12 C11 C16 Pd24 -179.1(5) . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C22 C21 C20 C19 0.0 . . . . ?
C21 C22 C17 C6 -177.4(4) . . . . ?
C21 C22 C17 C18 0.0 . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C19 C18 C17 C6 177.2(4) . . . . ?
C19 C18 C17 C22 0.0 . . . . ?
C17 C22 C21 C20 0.0 . . . . ?
O23' C8' C9' C4' 169.8(11) . . . . ?
O23' C8' C9' C10' -11(2) . . . . ?
N1' C2' C11' C16' -4(2) . . . . ?
N1' C2' C11' C12' 169.9(14) . . . . ?
N3' C2' C11' C16' 175.1(12) . . . . ?
N3' C2' C11' C12' -11(2) . . . . ?
N3' C4' C5' C6' -150.1(11) . . . . ?
N3' C4' C9' C8' 178.7(15) . . . . ?
N3' C4' C9' C10' -0.5(17) . . . . ?
N7' C6' C17' C18' 130.7(7) . . . . ?
N7' C6' C17' C22' -51.1(10) . . . . ?
N7' C8' C9' C4' -8.0(16) . . . . ?
N7' C8' C9' C10' 171.2(14) . . . . ?
C2' N1' C10' C9' 0(3) . . . . ?
C2' N3' C4' C5' 178.9(13) . . . . ?
C2' N3' C4' C9' -2(2) . . . . ?
C4' N3' C2' N1' 3(2) . . . . ?
C4' N3' C2' C11' -175.3(14) . . . . ?
C4' C5' C6' N7' -48.5(12) . . . . ?
C4' C5' C6' C17' -173.1(8) . . . . ?
C4' C9' C10' N1' 2(2) . . . . ?
C5' C4' C9' C8' -2.3(15) . . . . ?
C5' C4' C9' C10' 178.5(14) . . . . ?
C5' C6' C17' C18' -104.8(8) . . . . ?
C5' C6' C17' C22' 73.4(9) . . . . ?
C6' N7' C8' O23' 169.2(10) . . . . ?
C6' N7' C8' C9' -13.1(15) . . . . ?
C6' C17' C22' C21' -178.2(8) . . . . ?
C8' N7' C6' C5' 42.1(13) . . . . ?
C8' N7' C6' C17' 165.1(9) . . . . ?
C8' C9' C10' N1' -177.4(16) . . . . ?
C9' C4' C5' C6' 30.8(12) . . . . ?
C10' N1' C2' N3' -2(3) . . . . ?
C10' N1' C2' C11' 176.6(17) . . . . ?
C16' C15' C14' C13' 0.0 . . . . ?
C15' C16' C11' C2' 173.6(12) . . . . ?
C15' C16' C11' C12' 0.0 . . . . ?
C15' C14' C13' C12' 0.0 . . . . ?
C14' C13' C12' C11' 0.0 . . . . ?
C13' C12' C11' C2' -173.4(13) . . . . ?
C13' C12' C11' C16' 0.0 . . . . ?
C11' C16' C15' C14' 0.0 . . . . ?
C20' C19' C18' C17' 0.0 . . . . ?
C19' C20' C21' C22' 0.0 . . . . ?
C19' C18' C17' C6' 178.2(8) . . . . ?
C19' C18' C17' C22' 0.0 . . . . ?
C18' C17' C22' C21' 0.0 . . . . ?
C17' C22' C21' C20' 0.0 . . . . ?
C21' C20' C19' C18' 0.0 . . . . ?

_smtbx_masks_special_details     ?
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 0.026 0.250 326.7 118.5 '2 CDCl3'
2 0.000 -0.026 0.750 326.7 118.5 '2 CDCl3'
3 0.500 0.526 0.250 326.7 118.5 '2 CDCl3'
4 0.500 0.474 0.750 326.7 118.5 '2 CDCl3'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
