# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_s3718pa
_database_code_depnum_ccdc_archive 'CCDC 912794'
_audit_update_record             
;
2012-11-27 deposited with the CCDC.
2015-02-04 downloaded from the CCDC.
;
#TrackingRef '15705_web_deposit_cif_file_3_OscarNavarro_1354013083.s3718pa.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C75 H71 Cl2 N3 Pd'
_chemical_formula_sum            'C75 H71 Cl2 N3 Pd'
_chemical_formula_weight         1191.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3155(7)
_cell_length_b                   15.9288(8)
_cell_length_c                   19.2346(10)
_cell_angle_alpha                79.609(4)
_cell_angle_beta                 87.992(4)
_cell_angle_gamma                81.295(4)
_cell_volume                     3668.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1244
_exptl_absorpt_coefficient_mu    2.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4666
_exptl_absorpt_correction_T_max  0.7537
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12394
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0985
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         6.73
_diffrn_reflns_theta_max         68.54
_reflns_number_total             12394
_reflns_number_gt                9621
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0900P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12394
_refine_ls_number_parameters     730
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0605
_refine_ls_wR_factor_ref         0.1685
_refine_ls_wR_factor_gt          0.1593
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000


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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd -0.30724(2) -0.26363(2) 1.228310(15) 0.02842(11) Uani 1 1 d . . .
Cl4 Cl -0.18990(9) -0.39086(7) 1.25914(6) 0.0396(2) Uani 1 1 d . . .
Cl5 Cl -0.41884(9) -0.13334(8) 1.20385(6) 0.0402(3) Uani 1 1 d . . .
N1 N -0.1145(3) -0.1805(2) 1.24997(17) 0.0267(7) Uani 1 1 d . . .
N2 N -0.2247(3) -0.1771(2) 1.33904(17) 0.0249(7) Uani 1 1 d . . .
N3 N -0.4095(3) -0.3310(3) 1.1724(2) 0.0448(10) Uani 1 1 d . . .
C1 C -0.2106(3) -0.2056(3) 1.27727(19) 0.0259(8) Uani 1 1 d . . .
C2 C -0.1367(3) -0.1359(3) 1.3514(2) 0.0251(8) Uani 1 1 d . . .
H2A H -0.1262 -0.1118 1.3919 0.030 Uiso 1 1 calc R . .
C3 C -0.0698(3) -0.1369(3) 1.2947(2) 0.0303(9) Uani 1 1 d . . .
H3A H -0.0040 -0.1122 1.2870 0.036 Uiso 1 1 calc R . .
C4 C -0.0667(3) -0.2005(3) 1.1841(2) 0.0281(8) Uani 1 1 d . . .
C5 C -0.0988(3) -0.1455(3) 1.1202(2) 0.0325(9) Uani 1 1 d . . .
C6 C -0.0547(4) -0.1693(3) 1.0581(2) 0.0357(10) Uani 1 1 d . . .
H6A H -0.0749 -0.1323 1.0145 0.043 Uiso 1 1 calc R . .
C7 C 0.0165(4) -0.2434(3) 1.0569(2) 0.0396(10) Uani 1 1 d . . .
C8 C 0.0516(4) -0.2945(3) 1.1212(2) 0.0364(10) Uani 1 1 d . . .
H8A H 0.1032 -0.3452 1.1210 0.044 Uiso 1 1 calc R . .
C9 C 0.0130(3) -0.2732(3) 1.1853(2) 0.0302(9) Uani 1 1 d . . .
C10 C -0.1700(3) -0.0582(3) 1.1221(2) 0.0341(9) Uani 1 1 d . . .
H10A H -0.2275 -0.0681 1.1594 0.041 Uiso 1 1 calc R . .
C11 C -0.1003(4) 0.0044(3) 1.1443(2) 0.0380(10) Uani 1 1 d . . .
C12 C 0.0095(4) -0.0003(4) 1.1317(3) 0.0519(13) Uani 1 1 d . . .
H12A H 0.0462 -0.0441 1.1081 0.062 Uiso 1 1 calc R . .
C13 C 0.0698(5) 0.0592(4) 1.1532(4) 0.0652(17) Uani 1 1 d . . .
H13A H 0.1467 0.0544 1.1446 0.078 Uiso 1 1 calc R . .
C14 C 0.0185(6) 0.1237(4) 1.1863(3) 0.0592(15) Uani 1 1 d . . .
H14A H 0.0585 0.1638 1.2011 0.071 Uiso 1 1 calc R . .
C15 C -0.0890(6) 0.1282(4) 1.1972(3) 0.0688(18) Uani 1 1 d . . .
H15A H -0.1254 0.1730 1.2199 0.083 Uiso 1 1 calc R . .
C16 C -0.1508(5) 0.0712(4) 1.1770(3) 0.0517(13) Uani 1 1 d . . .
H16A H -0.2278 0.0777 1.1854 0.062 Uiso 1 1 calc R . .
C17 C -0.2300(4) -0.0199(4) 1.0520(2) 0.0403(11) Uani 1 1 d . . .
C18 C -0.2102(5) 0.0552(4) 1.0099(3) 0.0555(14) Uani 1 1 d . . .
H18A H -0.1562 0.0860 1.0231 0.067 Uiso 1 1 calc R . .
C19 C -0.2689(6) 0.0867(6) 0.9478(3) 0.078(2) Uani 1 1 d . . .
H19A H -0.2528 0.1377 0.9179 0.094 Uiso 1 1 calc R . .
C20 C -0.3500(6) 0.0447(6) 0.9295(3) 0.088(3) Uani 1 1 d . . .
H20A H -0.3926 0.0684 0.8884 0.105 Uiso 1 1 calc R . .
C21 C -0.3696(5) -0.0303(6) 0.9697(3) 0.075(2) Uani 1 1 d . . .
H21A H -0.4235 -0.0608 0.9560 0.090 Uiso 1 1 calc R . .
C22 C -0.3098(5) -0.0627(5) 1.0315(3) 0.0598(16) Uani 1 1 d . . .
H22A H -0.3242 -0.1150 1.0601 0.072 Uiso 1 1 calc R . .
C23 C 0.0627(6) -0.2684(4) 0.9891(3) 0.0640(16) Uani 1 1 d . . .
H23A H 0.0303 -0.2261 0.9490 0.096 Uiso 1 1 calc R . .
H23B H 0.0455 -0.3256 0.9857 0.096 Uiso 1 1 calc R . .
H23C H 0.1426 -0.2699 0.9883 0.096 Uiso 1 1 calc R . .
C24 C 0.0649(3) -0.3218(3) 1.2566(2) 0.0321(9) Uani 1 1 d . . .
H24A H 0.0032 -0.3268 1.2916 0.039 Uiso 1 1 calc R . .
C25 C 0.1391(3) -0.2663(3) 1.2821(2) 0.0316(9) Uani 1 1 d . . .
C26 C 0.1461(4) -0.2685(3) 1.3543(3) 0.0446(11) Uani 1 1 d . . .
H26A H 0.1086 -0.3075 1.3861 0.053 Uiso 1 1 calc R . .
C27 C 0.2068(5) -0.2150(4) 1.3810(3) 0.0561(14) Uani 1 1 d . . .
H27A H 0.2084 -0.2165 1.4306 0.067 Uiso 1 1 calc R . .
C28 C 0.2649(5) -0.1596(4) 1.3361(3) 0.0585(15) Uani 1 1 d . . .
H28A H 0.3082 -0.1242 1.3544 0.070 Uiso 1 1 calc R . .
C29 C 0.2586(4) -0.1568(4) 1.2639(3) 0.0540(14) Uani 1 1 d . . .
H29A H 0.2976 -0.1188 1.2322 0.065 Uiso 1 1 calc R . .
C30 C 0.1957(4) -0.2093(3) 1.2374(3) 0.0413(11) Uani 1 1 d . . .
H30A H 0.1915 -0.2060 1.1877 0.050 Uiso 1 1 calc R . .
C31 C 0.1221(4) -0.4114(3) 1.2558(2) 0.0354(10) Uani 1 1 d . . .
C32 C 0.2263(4) -0.4278(3) 1.2256(3) 0.0458(12) Uani 1 1 d . . .
H32A H 0.2606 -0.3804 1.2031 0.055 Uiso 1 1 calc R . .
C33 C 0.2807(5) -0.5100(4) 1.2273(3) 0.0559(14) Uani 1 1 d . . .
H33A H 0.3497 -0.5187 1.2040 0.067 Uiso 1 1 calc R . .
C34 C 0.2350(5) -0.5813(4) 1.2633(3) 0.0576(14) Uani 1 1 d . . .
H34A H 0.2731 -0.6382 1.2658 0.069 Uiso 1 1 calc R . .
C35 C 0.1320(5) -0.5665(3) 1.2955(3) 0.0545(14) Uani 1 1 d . . .
H35A H 0.0991 -0.6138 1.3197 0.065 Uiso 1 1 calc R . .
C36 C 0.0773(4) -0.4823(3) 1.2924(3) 0.0437(11) Uani 1 1 d . . .
H36A H 0.0082 -0.4732 1.3156 0.052 Uiso 1 1 calc R . .
C37 C -0.3193(3) -0.1868(3) 1.38596(19) 0.0237(8) Uani 1 1 d . . .
C38 C -0.3229(3) -0.2666(3) 1.4300(2) 0.0271(8) Uani 1 1 d . . .
C39 C -0.4160(3) -0.2753(3) 1.4731(2) 0.0274(8) Uani 1 1 d . . .
H39A H -0.4215 -0.3295 1.5020 0.033 Uiso 1 1 calc R . .
C40 C -0.4992(3) -0.2085(3) 1.4748(2) 0.0283(8) Uani 1 1 d . . .
C41 C -0.4903(3) -0.1288(3) 1.4331(2) 0.0267(8) Uani 1 1 d . . .
H41A H -0.5470 -0.0816 1.4348 0.032 Uiso 1 1 calc R . .
C42 C -0.4000(3) -0.1167(3) 1.3888(2) 0.0252(8) Uani 1 1 d . . .
C43 C -0.2258(3) -0.3399(3) 1.4368(2) 0.0266(8) Uani 1 1 d . . .
H43A H -0.1971 -0.3448 1.3881 0.032 Uiso 1 1 calc R . .
C44 C -0.2646(3) -0.4255(3) 1.4694(2) 0.0277(8) Uani 1 1 d . . .
C45 C -0.3173(4) -0.4694(3) 1.4279(2) 0.0350(9) Uani 1 1 d . . .
H45A H -0.3229 -0.4492 1.3784 0.042 Uiso 1 1 calc R . .
C46 C -0.3624(4) -0.5433(3) 1.4582(3) 0.0407(11) Uani 1 1 d . . .
H46A H -0.3975 -0.5734 1.4293 0.049 Uiso 1 1 calc R . .
C47 C -0.3557(4) -0.5724(3) 1.5307(3) 0.0412(11) Uani 1 1 d . . .
H47A H -0.3881 -0.6215 1.5516 0.049 Uiso 1 1 calc R . .
C48 C -0.3019(4) -0.5298(3) 1.5721(2) 0.0369(10) Uani 1 1 d . . .
H48A H -0.2961 -0.5502 1.6216 0.044 Uiso 1 1 calc R . .
C49 C -0.2561(3) -0.4571(3) 1.5418(2) 0.0326(9) Uani 1 1 d . . .
H49A H -0.2185 -0.4286 1.5707 0.039 Uiso 1 1 calc R . .
C50 C -0.1322(3) -0.3217(3) 1.4797(2) 0.0288(8) Uani 1 1 d . . .
C51 C -0.1414(3) -0.2545(3) 1.5167(2) 0.0333(9) Uani 1 1 d . . .
H51A H -0.2074 -0.2147 1.5149 0.040 Uiso 1 1 calc R . .
C52 C -0.0515(4) -0.2449(3) 1.5574(3) 0.0434(11) Uani 1 1 d . . .
H52A H -0.0585 -0.1987 1.5830 0.052 Uiso 1 1 calc R . .
C53 C 0.0427(4) -0.2995(3) 1.5603(3) 0.0442(12) Uani 1 1 d . . .
H53A H 0.1025 -0.2913 1.5871 0.053 Uiso 1 1 calc R . .
C54 C 0.0527(4) -0.3680(3) 1.5242(3) 0.0417(11) Uani 1 1 d . . .
H54A H 0.1190 -0.4076 1.5272 0.050 Uiso 1 1 calc R . .
C55 C -0.0329(3) -0.3793(3) 1.4837(2) 0.0337(9) Uani 1 1 d . . .
H55A H -0.0247 -0.4261 1.4586 0.040 Uiso 1 1 calc R . .
C56 C -0.5991(4) -0.2212(3) 1.5229(2) 0.0355(9) Uani 1 1 d . . .
H56A H -0.5912 -0.2811 1.5479 0.053 Uiso 1 1 calc R . .
H56B H -0.6658 -0.2084 1.4943 0.053 Uiso 1 1 calc R . .
H56C H -0.6042 -0.1823 1.5574 0.053 Uiso 1 1 calc R . .
C57 C -0.3851(3) -0.0259(3) 1.3527(2) 0.0269(8) Uani 1 1 d . . .
H57A H -0.3493 -0.0309 1.3059 0.032 Uiso 1 1 calc R . .
C58 C -0.3055(3) 0.0103(3) 1.3952(2) 0.0279(8) Uani 1 1 d . . .
C59 C -0.2923(3) -0.0168(3) 1.4676(2) 0.0315(9) Uani 1 1 d . . .
H59A H -0.3394 -0.0540 1.4929 0.038 Uiso 1 1 calc R . .
C60 C -0.2108(4) 0.0096(3) 1.5040(3) 0.0430(11) Uani 1 1 d . . .
H60A H -0.2001 -0.0118 1.5530 0.052 Uiso 1 1 calc R . .
C61 C -0.1453(4) 0.0676(4) 1.4680(3) 0.0485(12) Uani 1 1 d . . .
H61A H -0.0908 0.0869 1.4924 0.058 Uiso 1 1 calc R . .
C62 C -0.1604(4) 0.0967(3) 1.3968(3) 0.0449(11) Uani 1 1 d . . .
H62A H -0.1161 0.1362 1.3719 0.054 Uiso 1 1 calc R . .
C63 C -0.2405(4) 0.0685(3) 1.3610(2) 0.0375(10) Uani 1 1 d . . .
H63A H -0.2505 0.0899 1.3119 0.045 Uiso 1 1 calc R . .
C64 C -0.4946(3) 0.0360(3) 1.3379(2) 0.0319(9) Uani 1 1 d . . .
C65 C -0.5635(5) 0.0250(4) 1.2872(4) 0.071(2) Uani 1 1 d . . .
H65A H -0.5438 -0.0206 1.2613 0.086 Uiso 1 1 calc R . .
C66 C -0.6628(6) 0.0803(5) 1.2731(5) 0.093(3) Uani 1 1 d . . .
H66A H -0.7088 0.0723 1.2370 0.111 Uiso 1 1 calc R . .
C67 C -0.6949(5) 0.1452(4) 1.3098(3) 0.0581(15) Uani 1 1 d . . .
H67A H -0.7623 0.1827 1.2998 0.070 Uiso 1 1 calc R . .
C68 C -0.6270(4) 0.1547(4) 1.3618(3) 0.0485(12) Uani 1 1 d . . .
H68A H -0.6471 0.1998 1.3881 0.058 Uiso 1 1 calc R . .
C69 C -0.5297(4) 0.0995(3) 1.3765(3) 0.0431(11) Uani 1 1 d . . .
H69A H -0.4859 0.1057 1.4145 0.052 Uiso 1 1 calc R . .
C70 C -0.4527(6) -0.3988(5) 1.2254(4) 0.0683(17) Uani 1 1 d . . .
H70A H -0.3906 -0.4410 1.2474 0.082 Uiso 1 1 calc R . .
H70B H -0.4995 -0.4299 1.2014 0.082 Uiso 1 1 calc R . .
C71 C -0.5206(5) -0.3583(5) 1.2834(3) 0.0615(17) Uani 1 1 d . . .
H71A H -0.5482 -0.4038 1.3175 0.092 Uiso 1 1 calc R . .
H71B H -0.5827 -0.3171 1.2617 0.092 Uiso 1 1 calc R . .
H71C H -0.4740 -0.3282 1.3076 0.092 Uiso 1 1 calc R . .
C72 C -0.3404(6) -0.3808(5) 1.1233(4) 0.079(2) Uani 1 1 d . . .
H72A H -0.3864 -0.4134 1.1002 0.095 Uiso 1 1 calc R . .
H72B H -0.2821 -0.4224 1.1502 0.095 Uiso 1 1 calc R . .
C73 C -0.2874(7) -0.3151(6) 1.0659(4) 0.088(3) Uani 1 1 d . . .
H73A H -0.2420 -0.3466 1.0334 0.132 Uiso 1 1 calc R . .
H73B H -0.2417 -0.2833 1.0892 0.132 Uiso 1 1 calc R . .
H73C H -0.3457 -0.2744 1.0394 0.132 Uiso 1 1 calc R . .
C74 C -0.5016(7) -0.2751(5) 1.1324(4) 0.076(2) Uani 1 1 d . . .
H74A H -0.4717 -0.2267 1.1020 0.091 Uiso 1 1 calc R . .
H74B H -0.5526 -0.2501 1.1667 0.091 Uiso 1 1 calc R . .
C75 C -0.5700(6) -0.3168(6) 1.0847(4) 0.091(3) Uani 1 1 d . . .
H75A H -0.6283 -0.2730 1.0615 0.136 Uiso 1 1 calc R . .
H75B H -0.6028 -0.3637 1.1140 0.136 Uiso 1 1 calc R . .
H75C H -0.5218 -0.3399 1.0489 0.136 Uiso 1 1 calc R . .


_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
Pd1 C1 1.970(4) . ?
Pd1 N3 2.194(4) . ?
Pd1 Cl5 2.2906(12) . ?
Pd1 Cl4 2.2995(12) . ?
N1 C1 1.364(5) . ?
N1 C3 1.375(5) . ?
N1 C4 1.446(5) . ?
N2 C1 1.343(5) . ?
N2 C2 1.397(5) . ?
N2 C37 1.458(5) . ?
N3 C74 1.476(8) . ?
N3 C70 1.492(7) . ?
N3 C72 1.501(8) . ?
C2 C3 1.344(6) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 C9 1.398(6) . ?
C4 C5 1.405(6) . ?
C5 C6 1.385(6) . ?
C5 C10 1.534(6) . ?
C6 C7 1.363(7) . ?
C6 H6A 0.9500 . ?
C7 C8 1.395(7) . ?
C7 C23 1.500(7) . ?
C8 C9 1.387(6) . ?
C8 H8A 0.9500 . ?
C9 C24 1.554(6) . ?
C10 C11 1.534(6) . ?
C10 C17 1.539(6) . ?
C10 H10A 1.0000 . ?
C11 C12 1.358(7) . ?
C11 C16 1.387(8) . ?
C12 C13 1.414(8) . ?
C12 H12A 0.9500 . ?
C13 C14 1.367(10) . ?
C13 H13A 0.9500 . ?
C14 C15 1.325(9) . ?
C14 H14A 0.9500 . ?
C15 C16 1.383(8) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.369(8) . ?
C17 C22 1.383(8) . ?
C18 C19 1.391(8) . ?
C18 H18A 0.9500 . ?
C19 C20 1.373(11) . ?
C19 H19A 0.9500 . ?
C20 C21 1.350(12) . ?
C20 H20A 0.9500 . ?
C21 C22 1.396(8) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C31 1.495(6) . ?
C24 C25 1.514(6) . ?
C24 H24A 1.0000 . ?
C25 C30 1.385(6) . ?
C25 C26 1.388(6) . ?
C26 C27 1.388(7) . ?
C26 H26A 0.9500 . ?
C27 C28 1.381(8) . ?
C27 H27A 0.9500 . ?
C28 C29 1.387(8) . ?
C28 H28A 0.9500 . ?
C29 C30 1.392(7) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C36 1.396(6) . ?
C31 C32 1.398(7) . ?
C32 C33 1.373(8) . ?
C32 H32A 0.9500 . ?
C33 C34 1.402(8) . ?
C33 H33A 0.9500 . ?
C34 C35 1.398(8) . ?
C34 H34A 0.9500 . ?
C35 C36 1.399(8) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C42 1.386(6) . ?
C37 C38 1.401(6) . ?
C38 C39 1.400(5) . ?
C38 C43 1.531(6) . ?
C39 C40 1.365(6) . ?
C39 H39A 0.9500 . ?
C40 C41 1.391(6) . ?
C40 C56 1.529(5) . ?
C41 C42 1.392(5) . ?
C41 H41A 0.9500 . ?
C42 C57 1.522(5) . ?
C43 C50 1.532(5) . ?
C43 C44 1.533(5) . ?
C43 H43A 1.0000 . ?
C44 C45 1.385(6) . ?
C44 C49 1.395(6) . ?
C45 C46 1.400(6) . ?
C45 H45A 0.9500 . ?
C46 C47 1.387(7) . ?
C46 H46A 0.9500 . ?
C47 C48 1.381(7) . ?
C47 H47A 0.9500 . ?
C48 C49 1.389(6) . ?
C48 H48A 0.9500 . ?
C49 H49A 0.9500 . ?
C50 C51 1.378(6) . ?
C50 C55 1.409(6) . ?
C51 C52 1.420(6) . ?
C51 H51A 0.9500 . ?
C52 C53 1.337(7) . ?
C52 H52A 0.9500 . ?
C53 C54 1.384(7) . ?
C53 H53A 0.9500 . ?
C54 C55 1.384(6) . ?
C54 H54A 0.9500 . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.535(5) . ?
C57 C64 1.548(6) . ?
C57 H57A 1.0000 . ?
C58 C63 1.380(6) . ?
C58 C59 1.390(6) . ?
C59 C60 1.400(6) . ?
C59 H59A 0.9500 . ?
C60 C61 1.392(7) . ?
C60 H60A 0.9500 . ?
C61 C62 1.373(8) . ?
C61 H61A 0.9500 . ?
C62 C63 1.393(6) . ?
C62 H62A 0.9500 . ?
C63 H63A 0.9500 . ?
C64 C65 1.367(7) . ?
C64 C69 1.370(7) . ?
C65 C66 1.398(8) . ?
C65 H65A 0.9500 . ?
C66 C67 1.358(9) . ?
C66 H66A 0.9500 . ?
C67 C68 1.368(8) . ?
C67 H67A 0.9500 . ?
C68 C69 1.379(7) . ?
C68 H68A 0.9500 . ?
C69 H69A 0.9500 . ?
C70 C71 1.546(9) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.575(10) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.560(9) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 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
C1 Pd1 N3 177.92(17) . . ?
C1 Pd1 Cl5 87.07(12) . . ?
N3 Pd1 Cl5 94.57(13) . . ?
C1 Pd1 Cl4 89.14(12) . . ?
N3 Pd1 Cl4 89.25(13) . . ?
Cl5 Pd1 Cl4 175.97(4) . . ?
C1 N1 C3 110.5(3) . . ?
C1 N1 C4 123.5(3) . . ?
C3 N1 C4 126.0(3) . . ?
C1 N2 C2 110.4(3) . . ?
C1 N2 C37 124.7(3) . . ?
C2 N2 C37 125.0(3) . . ?
C74 N3 C70 109.6(5) . . ?
C74 N3 C72 109.0(5) . . ?
C70 N3 C72 104.2(5) . . ?
C74 N3 Pd1 115.0(4) . . ?
C70 N3 Pd1 108.0(3) . . ?
C72 N3 Pd1 110.5(3) . . ?
N2 C1 N1 105.2(3) . . ?
N2 C1 Pd1 130.2(3) . . ?
N1 C1 Pd1 124.4(3) . . ?
C3 C2 N2 106.7(3) . . ?
C3 C2 H2A 126.7 . . ?
N2 C2 H2A 126.7 . . ?
C2 C3 N1 107.2(3) . . ?
C2 C3 H3A 126.4 . . ?
N1 C3 H3A 126.4 . . ?
C9 C4 C5 121.1(4) . . ?
C9 C4 N1 119.2(4) . . ?
C5 C4 N1 119.7(4) . . ?
C6 C5 C4 117.7(4) . . ?
C6 C5 C10 122.6(4) . . ?
C4 C5 C10 119.3(4) . . ?
C7 C6 C5 122.7(4) . . ?
C7 C6 H6A 118.6 . . ?
C5 C6 H6A 118.6 . . ?
C6 C7 C8 118.4(4) . . ?
C6 C7 C23 122.0(5) . . ?
C8 C7 C23 119.5(5) . . ?
C9 C8 C7 121.8(4) . . ?
C9 C8 H8A 119.1 . . ?
C7 C8 H8A 119.1 . . ?
C8 C9 C4 118.0(4) . . ?
C8 C9 C24 121.6(4) . . ?
C4 C9 C24 120.1(4) . . ?
C11 C10 C5 109.9(3) . . ?
C11 C10 C17 112.0(4) . . ?
C5 C10 C17 112.8(4) . . ?
C11 C10 H10A 107.3 . . ?
C5 C10 H10A 107.3 . . ?
C17 C10 H10A 107.3 . . ?
C12 C11 C16 117.4(5) . . ?
C12 C11 C10 123.1(5) . . ?
C16 C11 C10 119.4(4) . . ?
C11 C12 C13 120.8(6) . . ?
C11 C12 H12A 119.6 . . ?
C13 C12 H12A 119.6 . . ?
C14 C13 C12 120.6(6) . . ?
C14 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C15 C14 C13 117.8(6) . . ?
C15 C14 H14A 121.1 . . ?
C13 C14 H14A 121.1 . . ?
C14 C15 C16 123.3(6) . . ?
C14 C15 H15A 118.4 . . ?
C16 C15 H15A 118.4 . . ?
C15 C16 C11 120.0(6) . . ?
C15 C16 H16A 120.0 . . ?
C11 C16 H16A 120.0 . . ?
C18 C17 C22 118.3(5) . . ?
C18 C17 C10 123.4(5) . . ?
C22 C17 C10 118.3(4) . . ?
C17 C18 C19 120.2(6) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
C20 C19 C18 120.4(7) . . ?
C20 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
C21 C20 C19 120.2(6) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C20 C21 C22 119.4(7) . . ?
C20 C21 H21A 120.3 . . ?
C22 C21 H21A 120.3 . . ?
C17 C22 C21 121.3(6) . . ?
C17 C22 H22A 119.3 . . ?
C21 C22 H22A 119.3 . . ?
C7 C23 H23A 109.5 . . ?
C7 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C7 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C31 C24 C25 111.9(4) . . ?
C31 C24 C9 115.5(4) . . ?
C25 C24 C9 108.7(3) . . ?
C31 C24 H24A 106.8 . . ?
C25 C24 H24A 106.8 . . ?
C9 C24 H24A 106.8 . . ?
C30 C25 C26 117.7(4) . . ?
C30 C25 C24 123.7(4) . . ?
C26 C25 C24 118.5(4) . . ?
C25 C26 C27 121.4(5) . . ?
C25 C26 H26A 119.3 . . ?
C27 C26 H26A 119.3 . . ?
C28 C27 C26 120.5(5) . . ?
C28 C27 H27A 119.8 . . ?
C26 C27 H27A 119.8 . . ?
C27 C28 C29 118.7(5) . . ?
C27 C28 H28A 120.7 . . ?
C29 C28 H28A 120.7 . . ?
C28 C29 C30 120.5(5) . . ?
C28 C29 H29A 119.7 . . ?
C30 C29 H29A 119.7 . . ?
C25 C30 C29 121.2(5) . . ?
C25 C30 H30A 119.4 . . ?
C29 C30 H30A 119.4 . . ?
C36 C31 C32 117.2(5) . . ?
C36 C31 C24 120.2(4) . . ?
C32 C31 C24 122.2(4) . . ?
C33 C32 C31 122.3(5) . . ?
C33 C32 H32A 118.9 . . ?
C31 C32 H32A 118.9 . . ?
C32 C33 C34 120.4(5) . . ?
C32 C33 H33A 119.8 . . ?
C34 C33 H33A 119.8 . . ?
C35 C34 C33 118.4(5) . . ?
C35 C34 H34A 120.8 . . ?
C33 C34 H34A 120.8 . . ?
C34 C35 C36 120.4(5) . . ?
C34 C35 H35A 119.8 . . ?
C36 C35 H35A 119.8 . . ?
C31 C36 C35 121.3(5) . . ?
C31 C36 H36A 119.4 . . ?
C35 C36 H36A 119.4 . . ?
C42 C37 C38 121.6(3) . . ?
C42 C37 N2 119.9(3) . . ?
C38 C37 N2 118.5(3) . . ?
C39 C38 C37 117.5(4) . . ?
C39 C38 C43 120.0(4) . . ?
C37 C38 C43 122.3(3) . . ?
C40 C39 C38 122.2(4) . . ?
C40 C39 H39A 118.9 . . ?
C38 C39 H39A 118.9 . . ?
C39 C40 C41 118.8(4) . . ?
C39 C40 C56 120.2(4) . . ?
C41 C40 C56 121.0(4) . . ?
C40 C41 C42 121.4(4) . . ?
C40 C41 H41A 119.3 . . ?
C42 C41 H41A 119.3 . . ?
C37 C42 C41 118.3(4) . . ?
C37 C42 C57 121.7(3) . . ?
C41 C42 C57 119.5(4) . . ?
C38 C43 C50 111.7(3) . . ?
C38 C43 C44 109.9(3) . . ?
C50 C43 C44 111.1(3) . . ?
C38 C43 H43A 108.0 . . ?
C50 C43 H43A 108.0 . . ?
C44 C43 H43A 108.0 . . ?
C45 C44 C49 118.6(4) . . ?
C45 C44 C43 120.1(4) . . ?
C49 C44 C43 121.1(4) . . ?
C44 C45 C46 120.7(4) . . ?
C44 C45 H45A 119.6 . . ?
C46 C45 H45A 119.6 . . ?
C47 C46 C45 119.9(4) . . ?
C47 C46 H46A 120.1 . . ?
C45 C46 H46A 120.1 . . ?
C48 C47 C46 119.7(4) . . ?
C48 C47 H47A 120.1 . . ?
C46 C47 H47A 120.1 . . ?
C47 C48 C49 120.3(4) . . ?
C47 C48 H48A 119.9 . . ?
C49 C48 H48A 119.9 . . ?
C48 C49 C44 120.7(4) . . ?
C48 C49 H49A 119.6 . . ?
C44 C49 H49A 119.6 . . ?
C51 C50 C55 118.4(4) . . ?
C51 C50 C43 123.7(4) . . ?
C55 C50 C43 117.8(4) . . ?
C50 C51 C52 119.7(4) . . ?
C50 C51 H51A 120.2 . . ?
C52 C51 H51A 120.2 . . ?
C53 C52 C51 121.4(5) . . ?
C53 C52 H52A 119.3 . . ?
C51 C52 H52A 119.3 . . ?
C52 C53 C54 119.6(4) . . ?
C52 C53 H53A 120.2 . . ?
C54 C53 H53A 120.2 . . ?
C55 C54 C53 120.7(5) . . ?
C55 C54 H54A 119.7 . . ?
C53 C54 H54A 119.7 . . ?
C54 C55 C50 120.2(4) . . ?
C54 C55 H55A 119.9 . . ?
C50 C55 H55A 119.9 . . ?
C40 C56 H56A 109.5 . . ?
C40 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C40 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C42 C57 C58 110.0(3) . . ?
C42 C57 C64 113.6(3) . . ?
C58 C57 C64 112.0(3) . . ?
C42 C57 H57A 106.9 . . ?
C58 C57 H57A 106.9 . . ?
C64 C57 H57A 106.9 . . ?
C63 C58 C59 117.9(4) . . ?
C63 C58 C57 120.0(4) . . ?
C59 C58 C57 122.0(4) . . ?
C58 C59 C60 121.1(4) . . ?
C58 C59 H59A 119.5 . . ?
C60 C59 H59A 119.5 . . ?
C61 C60 C59 119.7(5) . . ?
C61 C60 H60A 120.2 . . ?
C59 C60 H60A 120.2 . . ?
C62 C61 C60 119.3(4) . . ?
C62 C61 H61A 120.3 . . ?
C60 C61 H61A 120.3 . . ?
C61 C62 C63 120.4(4) . . ?
C61 C62 H62A 119.8 . . ?
C63 C62 H62A 119.8 . . ?
C58 C63 C62 121.5(4) . . ?
C58 C63 H63A 119.3 . . ?
C62 C63 H63A 119.3 . . ?
C65 C64 C69 117.4(5) . . ?
C65 C64 C57 119.7(4) . . ?
C69 C64 C57 122.8(4) . . ?
C64 C65 C66 120.5(5) . . ?
C64 C65 H65A 119.7 . . ?
C66 C65 H65A 119.7 . . ?
C67 C66 C65 121.5(6) . . ?
C67 C66 H66A 119.2 . . ?
C65 C66 H66A 119.2 . . ?
C66 C67 C68 117.8(5) . . ?
C66 C67 H67A 121.1 . . ?
C68 C67 H67A 121.1 . . ?
C67 C68 C69 120.8(5) . . ?
C67 C68 H68A 119.6 . . ?
C69 C68 H68A 119.6 . . ?
C64 C69 C68 121.8(5) . . ?
C64 C69 H69A 119.1 . . ?
C68 C69 H69A 119.1 . . ?
N3 C70 C71 110.8(5) . . ?
N3 C70 H70A 109.5 . . ?
C71 C70 H70A 109.5 . . ?
N3 C70 H70B 109.5 . . ?
C71 C70 H70B 109.5 . . ?
H70A C70 H70B 108.1 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N3 C72 C73 108.5(6) . . ?
N3 C72 H72A 110.0 . . ?
C73 C72 H72A 110.0 . . ?
N3 C72 H72B 110.0 . . ?
C73 C72 H72B 110.0 . . ?
H72A C72 H72B 108.4 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N3 C74 C75 117.8(6) . . ?
N3 C74 H74A 107.9 . . ?
C75 C74 H74A 107.9 . . ?
N3 C74 H74B 107.9 . . ?
C75 C74 H74B 107.9 . . ?
H74A C74 H74B 107.2 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?


_diffrn_measured_fraction_theta_max 0.917
_diffrn_reflns_theta_full        66.60
_diffrn_measured_fraction_theta_full 0.927
_refine_diff_density_max         1.150
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.096

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.113 0.500 0.000 1009 62 ' '
2 0.078 0.021 0.352 33 1 ' '
3 0.922 0.979 0.648 33 1 ' '
_platon_squeeze_details          
;
;



####################################################################### 
# 
# 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_2014ncs0275
_database_code_depnum_ccdc_archive 'CCDC 1039375'

_audit_update_record             
;
2014-12-15 deposited with the CCDC.
2015-02-04 downloaded from the CCDC.
;
_audit_creation_date             2014-10-07
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        (IMes)PdCl2(TEA)
_chemical_formula_moiety         'C27 H39 Cl2 N3 Pd'
_chemical_formula_sum            'C27 H39 Cl2 N3 Pd'
_chemical_formula_weight         582.91
_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'
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                   35.0018(17)
_cell_length_b                   11.2158(5)
_cell_length_c                   15.2054(10)
_cell_angle_alpha                90
_cell_angle_beta                 111.789(8)
_cell_angle_gamma                90
_cell_volume                     5542.8(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    15152
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_shelx_estimated_absorpt_T_max   1.000
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
CrystalClear-SM Expert 3.1 b25 (Rigaku, 20112)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       shard
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19002
_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         27.483
_diffrn_reflns_theta_min         3.040
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Rotating Anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4556
_reflns_number_total             6344
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.901
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6344
_refine_ls_number_restraints     267
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.082
_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)+(0.0351P)²+14.0321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1121
_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. Rigid body (RIGU) restrains
 Pd1, Cl1, Cl2, N3, C22, C1B, C1C, C20, N8, N9, C18, H1BA, H1BB, C2, H1CA,
 H1CB, C1D, H20A, H20B, C14, C1E, C19, C1F, H18A, H18B, H18C, H2A, H2B, H2C,
 H1DA, H1DB, H1DC, C9, C10, H1E, C12, C16, H1F, C7, C15, C8, C17, C11, C13, C5,
 C1A, C6, H7, H15A, H15B, H15C, H8, H17A, H17B, H17C, H11A, H11B, H11C, C3, H13,
  H5, H1AA, H1AB, H1AC, C4, C1, H4A, H4B, H4C, H1A, H1B, H1C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C1B(H1BA,H1BB), C1C(H1CA,H1CB), C20(H20A,H20B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C8(H8), C13(H13), C1E(H1E), C1F(H1F)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C11(H11A,H11B,H11C),
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C1A(H1AA,H1AB,
 H1AC), C1D(H1DA,H1DB,H1DC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Pd1 Pd 0.37328(2) 0.23175(2) 0.38721(2) 0.01490(9) Uani 1 1 d . . . . .
Cl1 Cl 0.38598(3) 0.03307(8) 0.42710(7) 0.0224(2) Uani 1 1 d . . . . .
Cl2 Cl 0.35925(4) 0.42593(9) 0.33659(8) 0.0317(3) Uani 1 1 d . . . . .
C1 C 0.17349(12) 0.2197(4) 0.1267(3) 0.0251(9) Uani 1 1 d . . . . .
H1A H 0.1569 0.1751 0.0699 0.038 Uiso 1 1 calc GR . . . .
H1B H 0.1654 0.3039 0.1187 0.038 Uiso 1 1 calc GR . . . .
H1C H 0.1690 0.1872 0.1819 0.038 Uiso 1 1 calc GR . . . .
C2 C 0.38144(15) 0.2174(4) 0.6931(3) 0.0344(11) Uani 1 1 d . . . . .
H2A H 0.3578 0.2662 0.6904 0.052 Uiso 1 1 calc GR . . . .
H2B H 0.4069 0.2627 0.7240 0.052 Uiso 1 1 calc GR . . . .
H2C H 0.3822 0.1447 0.7294 0.052 Uiso 1 1 calc GR . . . .
N3 N 0.37370(11) 0.2841(3) 0.5269(2) 0.0239(8) Uani 1 1 d . . . . .
C4 C 0.56491(12) 0.2793(4) 0.5349(3) 0.0327(11) Uani 1 1 d . . . . .
H4A H 0.5585 0.3003 0.5904 0.049 Uiso 1 1 calc GR . . . .
H4B H 0.5789 0.3464 0.5183 0.049 Uiso 1 1 calc GR . . . .
H4C H 0.5829 0.2093 0.5495 0.049 Uiso 1 1 calc GR . . . .
C5 C 0.23873(12) 0.1003(3) 0.1714(3) 0.0195(8) Uani 1 1 d . . . . .
H5 H 0.2241 0.0352 0.1839 0.023 Uiso 1 1 calc R . . . .
C6 C 0.52584(11) 0.2515(4) 0.4531(3) 0.0213(9) Uani 1 1 d . . . . .
C7 C 0.51310(11) 0.1344(4) 0.4298(3) 0.0190(8) Uani 1 1 d . . . . .
H7 H 0.5303 0.0712 0.4639 0.023 Uiso 1 1 calc R . . . .
N8 N 0.40970(9) 0.1787(3) 0.2428(2) 0.0163(7) Uani 1 1 d . . . . .
N9 N 0.34358(9) 0.1711(3) 0.1804(2) 0.0157(7) Uani 1 1 d . . . . .
C3 C 0.21856(11) 0.2089(3) 0.1414(3) 0.0187(8) Uani 1 1 d . . . . .
C8 C 0.50182(12) 0.3423(4) 0.3987(3) 0.0240(9) Uani 1 1 d . . . . .
H8 H 0.5112 0.4222 0.4115 0.029 Uiso 1 1 calc R . . . .
C9 C 0.47572(11) 0.1075(4) 0.3576(3) 0.0186(8) Uani 1 1 d . . . . .
C10 C 0.46409(12) 0.3199(3) 0.3252(3) 0.0208(9) Uani 1 1 d . . . . .
C11 C 0.30156(12) 0.3947(3) 0.1036(3) 0.0230(9) Uani 1 1 d . . . . .
H11A H 0.2924 0.3974 0.0344 0.035 Uiso 1 1 calc GR . . . .
H11B H 0.3315 0.3839 0.1310 0.035 Uiso 1 1 calc GR . . . .
H11C H 0.2942 0.4695 0.1268 0.035 Uiso 1 1 calc GR . . . .
C12 C 0.28097(12) 0.2920(3) 0.1323(3) 0.0182(8) Uani 1 1 d . . . . .
C13 C 0.23979(12) 0.3016(3) 0.1222(3) 0.0197(8) Uani 1 1 d . . . . .
H13 H 0.2259 0.3752 0.1013 0.024 Uiso 1 1 calc R . . . .
C14 C 0.45084(11) 0.2023(3) 0.3109(3) 0.0179(8) Uani 1 1 d . . . . .
C15 C 0.46336(12) -0.0201(3) 0.3317(3) 0.0246(9) Uani 1 1 d . . . . .
H15A H 0.4847 -0.0732 0.3732 0.037 Uiso 1 1 calc GR . . . .
H15B H 0.4601 -0.0341 0.2657 0.037 Uiso 1 1 calc GR . . . .
H15C H 0.4372 -0.0360 0.3394 0.037 Uiso 1 1 calc GR . . . .
C16 C 0.27965(11) 0.0858(3) 0.1833(3) 0.0172(8) Uani 1 1 d . . . . .
C17 C 0.44073(13) 0.4203(4) 0.2625(3) 0.0307(11) Uani 1 1 d . . . . .
H17A H 0.4576 0.4927 0.2774 0.046 Uiso 1 1 calc GR . . . .
H17B H 0.4152 0.4348 0.2732 0.046 Uiso 1 1 calc GR . . . .
H17C H 0.4342 0.3987 0.1960 0.046 Uiso 1 1 calc GR . . . .
C18 C 0.29697(16) 0.2862(6) 0.4609(5) 0.0614(17) Uani 1 1 d . . . . .
H18A H 0.2952 0.2705 0.3961 0.092 Uiso 1 1 calc GR . . . .
H18B H 0.2731 0.3334 0.4590 0.092 Uiso 1 1 calc GR . . . .
H18C H 0.2973 0.2105 0.4933 0.092 Uiso 1 1 calc GR . . . .
C19 C 0.30054(11) 0.1845(3) 0.1656(3) 0.0164(8) Uani 1 1 d . . . . .
C1A C 0.30028(12) -0.0336(3) 0.2100(3) 0.0241(9) Uani 1 1 d . . . . .
H1AA H 0.2809 -0.0910 0.2186 0.036 Uiso 1 1 calc GR . . . .
H1AB H 0.3243 -0.0261 0.2692 0.036 Uiso 1 1 calc GR . . . .
H1AC H 0.3092 -0.0615 0.1595 0.036 Uiso 1 1 calc GR . . . .
C1B C 0.33568(16) 0.3541(5) 0.5134(4) 0.0465(13) Uani 1 1 d . . . . .
H1BA H 0.3360 0.4280 0.4781 0.056 Uiso 1 1 calc R . . . .
H1BB H 0.3357 0.3775 0.5763 0.056 Uiso 1 1 calc R . . . .
C1C C 0.37754(13) 0.1840(4) 0.5924(3) 0.0239(9) Uani 1 1 d . . . . .
H1CA H 0.4020 0.1365 0.5966 0.029 Uiso 1 1 calc R . . . .
H1CB H 0.3531 0.1320 0.5647 0.029 Uiso 1 1 calc R . . . .
C1D C 0.45053(15) 0.3062(5) 0.5861(4) 0.0455(13) Uani 1 1 d . . . . .
H1DA H 0.4499 0.2665 0.5282 0.068 Uiso 1 1 calc GR . . . .
H1DB H 0.4555 0.2469 0.6365 0.068 Uiso 1 1 calc GR . . . .
H1DC H 0.4726 0.3657 0.6058 0.068 Uiso 1 1 calc GR . . . .
C1E C 0.39948(12) 0.1471(4) 0.1488(3) 0.0217(9) Uani 1 1 d . . . . .
H1E H 0.4181 0.1319 0.1178 0.026 Uiso 1 1 calc R . . . .
C1F C 0.35817(12) 0.1419(4) 0.1100(3) 0.0204(8) Uani 1 1 d . . . . .
H1F H 0.3420 0.1219 0.0462 0.024 Uiso 1 1 calc R . . . .
C20 C 0.40982(16) 0.3669(4) 0.5675(3) 0.0389(12) Uani 1 1 d . . . . .
H20A H 0.4097 0.4006 0.6276 0.047 Uiso 1 1 calc R . . . .
H20B H 0.4067 0.4338 0.5230 0.047 Uiso 1 1 calc R . . . .
C22 C 0.37523(11) 0.1929(3) 0.2624(3) 0.0159(8) Uani 1 1 d . . . . .


_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
Pd1 Cl1 2.3088(10) . ?
Pd1 Cl2 2.3013(10) . ?
Pd1 N3 2.198(3) . ?
Pd1 C22 1.974(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C3 1.514(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C1C 1.533(6) . ?
N3 C1B 1.492(6) . ?
N3 C1C 1.474(5) . ?
N3 C20 1.504(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C6 1.501(5) . ?
C5 H5 0.9500 . ?
C5 C3 1.396(5) . ?
C5 C16 1.385(5) . ?
C6 C7 1.390(5) . ?
C6 C8 1.382(5) . ?
C7 H7 0.9500 . ?
C7 C9 1.393(5) . ?
N8 C14 1.452(4) . ?
N8 C1E 1.384(5) . ?
N8 C22 1.355(5) . ?
N9 C19 1.446(4) . ?
N9 C1F 1.386(5) . ?
N9 C22 1.347(5) . ?
C3 C13 1.371(5) . ?
C8 H8 0.9500 . ?
C8 C10 1.400(5) . ?
C9 C14 1.391(5) . ?
C9 C15 1.504(5) . ?
C10 C14 1.388(5) . ?
C10 C17 1.506(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.506(5) . ?
C12 C13 1.396(5) . ?
C12 C19 1.387(5) . ?
C13 H13 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C19 1.407(5) . ?
C16 C1A 1.504(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C1B 1.500(8) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
C1D C20 1.508(7) . ?
C1E H1E 0.9500 . ?
C1E C1F 1.345(5) . ?
C1F H1F 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?

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
Cl2 Pd1 Cl1 176.02(4) . . ?
N3 Pd1 Cl1 94.15(9) . . ?
N3 Pd1 Cl2 89.69(9) . . ?
C22 Pd1 Cl1 88.15(11) . . ?
C22 Pd1 Cl2 88.07(11) . . ?
C22 Pd1 N3 176.50(14) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1C C2 H2A 109.5 . . ?
C1C C2 H2B 109.5 . . ?
C1C C2 H2C 109.5 . . ?
C1B N3 Pd1 108.8(3) . . ?
C1B N3 C20 107.6(4) . . ?
C1C N3 Pd1 114.6(2) . . ?
C1C N3 C1B 110.2(4) . . ?
C1C N3 C20 109.9(3) . . ?
C20 N3 Pd1 105.4(3) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C4 H4A 109.5 . . ?
C6 C4 H4B 109.5 . . ?
C6 C4 H4C 109.5 . . ?
C3 C5 H5 119.4 . . ?
C16 C5 H5 119.4 . . ?
C16 C5 C3 121.2(4) . . ?
C7 C6 C4 121.0(4) . . ?
C8 C6 C4 120.5(4) . . ?
C8 C6 C7 118.5(4) . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C9 121.6(4) . . ?
C9 C7 H7 119.2 . . ?
C1E N8 C14 126.2(3) . . ?
C22 N8 C14 123.4(3) . . ?
C22 N8 C1E 110.3(3) . . ?
C1F N9 C19 124.4(3) . . ?
C22 N9 C19 125.2(3) . . ?
C22 N9 C1F 110.2(3) . . ?
C5 C3 C1 119.4(4) . . ?
C13 C3 C1 121.7(4) . . ?
C13 C3 C5 118.9(4) . . ?
C6 C8 H8 119.0 . . ?
C6 C8 C10 122.0(4) . . ?
C10 C8 H8 119.0 . . ?
C7 C9 C15 120.5(3) . . ?
C14 C9 C7 117.6(4) . . ?
C14 C9 C15 121.9(3) . . ?
C8 C10 C17 120.1(4) . . ?
C14 C10 C8 117.2(4) . . ?
C14 C10 C17 122.7(4) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
C13 C12 C11 119.7(3) . . ?
C19 C12 C11 123.1(3) . . ?
C19 C12 C13 117.2(4) . . ?
C3 C13 C12 122.5(4) . . ?
C3 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C9 C14 N8 119.5(3) . . ?
C10 C14 N8 118.0(3) . . ?
C10 C14 C9 122.5(3) . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5 C16 C19 117.9(3) . . ?
C5 C16 C1A 120.7(3) . . ?
C19 C16 C1A 121.4(3) . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
C10 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C1B C18 H18A 109.5 . . ?
C1B C18 H18B 109.5 . . ?
C1B C18 H18C 109.5 . . ?
C12 C19 N9 119.4(3) . . ?
C12 C19 C16 122.2(3) . . ?
C16 C19 N9 118.3(3) . . ?
C16 C1A H1AA 109.5 . . ?
C16 C1A H1AB 109.5 . . ?
C16 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
N3 C1B C18 112.9(4) . . ?
N3 C1B H1BA 109.0 . . ?
N3 C1B H1BB 109.0 . . ?
C18 C1B H1BA 109.0 . . ?
C18 C1B H1BB 109.0 . . ?
H1BA C1B H1BB 107.8 . . ?
C2 C1C H1CA 108.2 . . ?
C2 C1C H1CB 108.2 . . ?
N3 C1C C2 116.2(3) . . ?
N3 C1C H1CA 108.2 . . ?
N3 C1C H1CB 108.2 . . ?
H1CA C1C H1CB 107.4 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C20 C1D H1DA 109.5 . . ?
C20 C1D H1DB 109.5 . . ?
C20 C1D H1DC 109.5 . . ?
N8 C1E H1E 126.6 . . ?
C1F C1E N8 106.8(4) . . ?
C1F C1E H1E 126.6 . . ?
N9 C1F H1F 126.4 . . ?
C1E C1F N9 107.2(4) . . ?
C1E C1F H1F 126.4 . . ?
N3 C20 C1D 112.9(4) . . ?
N3 C20 H20A 109.0 . . ?
N3 C20 H20B 109.0 . . ?
C1D C20 H20A 109.0 . . ?
C1D C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
N8 C22 Pd1 126.1(3) . . ?
N9 C22 Pd1 128.3(3) . . ?
N9 C22 N8 105.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N3 C1B C18 58.4(5) . . . . ?
Pd1 N3 C1C C2 175.3(3) . . . . ?
Pd1 N3 C20 C1D -65.0(4) . . . . ?
C1 C3 C13 C12 -177.8(4) . . . . ?
C4 C6 C7 C9 176.1(4) . . . . ?
C4 C6 C8 C10 -176.4(4) . . . . ?
C5 C3 C13 C12 -0.6(6) . . . . ?
C5 C16 C19 N9 178.3(3) . . . . ?
C5 C16 C19 C12 -3.4(6) . . . . ?
C6 C7 C9 C14 -1.7(6) . . . . ?
C6 C7 C9 C15 177.9(4) . . . . ?
C6 C8 C10 C14 2.2(6) . . . . ?
C6 C8 C10 C17 -174.7(4) . . . . ?
C7 C6 C8 C10 4.1(6) . . . . ?
C7 C9 C14 N8 -173.0(3) . . . . ?
C7 C9 C14 C10 8.3(6) . . . . ?
N8 C1E C1F N9 0.4(4) . . . . ?
C3 C5 C16 C19 0.9(6) . . . . ?
C3 C5 C16 C1A -176.3(4) . . . . ?
C8 C6 C7 C9 -4.3(6) . . . . ?
C8 C10 C14 N8 172.8(4) . . . . ?
C8 C10 C14 C9 -8.6(6) . . . . ?
C11 C12 C13 C3 175.8(4) . . . . ?
C11 C12 C19 N9 4.6(6) . . . . ?
C11 C12 C19 C16 -173.7(4) . . . . ?
C13 C12 C19 N9 -177.9(3) . . . . ?
C13 C12 C19 C16 3.8(6) . . . . ?
C14 N8 C1E C1F -175.9(4) . . . . ?
C14 N8 C22 Pd1 -6.4(5) . . . . ?
C14 N8 C22 N9 175.6(3) . . . . ?
C15 C9 C14 N8 7.4(6) . . . . ?
C15 C9 C14 C10 -171.3(4) . . . . ?
C16 C5 C3 C1 178.3(4) . . . . ?
C16 C5 C3 C13 1.0(6) . . . . ?
C17 C10 C14 N8 -10.4(6) . . . . ?
C17 C10 C14 C9 168.2(4) . . . . ?
C19 N9 C1F C1E 175.2(3) . . . . ?
C19 N9 C22 Pd1 6.9(5) . . . . ?
C19 N9 C22 N8 -175.1(3) . . . . ?
C19 C12 C13 C3 -1.8(6) . . . . ?
C1A C16 C19 N9 -4.6(6) . . . . ?
C1A C16 C19 C12 173.8(4) . . . . ?
C1B N3 C1C C2 -61.6(5) . . . . ?
C1B N3 C20 C1D 179.0(4) . . . . ?
C1C N3 C1B C18 -68.0(5) . . . . ?
C1C N3 C20 C1D 59.0(5) . . . . ?
C1E N8 C14 C9 -82.9(5) . . . . ?
C1E N8 C14 C10 95.8(5) . . . . ?
C1E N8 C22 Pd1 177.5(3) . . . . ?
C1E N8 C22 N9 -0.5(4) . . . . ?
C1F N9 C19 C12 -83.6(5) . . . . ?
C1F N9 C19 C16 94.8(5) . . . . ?
C1F N9 C22 Pd1 -177.2(3) . . . . ?
C1F N9 C22 N8 0.8(4) . . . . ?
C20 N3 C1B C18 172.1(4) . . . . ?
C20 N3 C1C C2 56.8(5) . . . . ?
C22 N8 C14 C9 101.6(5) . . . . ?
C22 N8 C14 C10 -79.7(5) . . . . ?
C22 N8 C1E C1F 0.1(5) . . . . ?
C22 N9 C19 C12 91.7(5) . . . . ?
C22 N9 C19 C16 -89.9(5) . . . . ?
C22 N9 C1F C1E -0.7(4) . . . . ?
_olex2_submission_special_instructions 'No special instructions were received'
