#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:08:12 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257948 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/76/1557600.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1557600
loop_
_publ_author_name
'Li, Shuaikang'
'Xu, Guoyong'
'Dai, Shengyu'
_publ_section_title
;
 A remote nonconjugated electron effect in insertion polymerization with
 α-diimine nickel and palladium species
;
_journal_issue                   15
_journal_name_full               'Polymer Chemistry'
_journal_page_first              2692
_journal_page_last               2699
_journal_paper_doi               10.1039/D0PY00218F
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C77 H75 Cl N2 Pd'
_chemical_formula_weight         1170.24
_chemical_properties_physical    Heat-sensitive,Light-sensitive
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-01-22 deposited with the CCDC.	2020-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.509(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1908(6)
_cell_length_b                   27.7405(13)
_cell_length_c                   18.6474(7)
_cell_measurement_reflns_used    3548
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      58.1090
_cell_measurement_theta_min      3.9520
_cell_volume                     6816.9(5)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1281
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0884
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23809
_diffrn_reflns_theta_full        66.04
_diffrn_reflns_theta_max         66.04
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    2.861
_exptl_absorpt_correction_T_max  0.8702
_exptl_absorpt_correction_T_min  0.4807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         11887
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0477P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1425
_reflns_number_gt                6956
_reflns_number_total             11887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0py00218f2.cif
_cod_data_source_block           190923e
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1557600--1557601.cif.

 Adding full bibliography for 1557600--1557601.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1557600
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.58749(3) 0.266871(14) 0.204464(18) 0.05023(13) Uani 1 1 d . . .
Cl1 Cl 0.53179(13) 0.22602(6) 0.30007(7) 0.0895(5) Uani 1 1 d . . .
N1 N 0.5666(3) 0.21158(14) 0.1262(2) 0.0467(10) Uani 1 1 d . . .
N2 N 0.6363(3) 0.29862(14) 0.11169(18) 0.0454(9) Uani 1 1 d . . .
C1 C 0.5842(4) 0.19114(18) -0.0023(2) 0.0570(13) Uani 1 1 d . . .
H1A H 0.6513 0.1845 -0.0178 0.085 Uiso 1 1 calc R . .
H1B H 0.5455 0.2070 -0.0402 0.085 Uiso 1 1 calc R . .
H1C H 0.5516 0.1614 0.0096 0.085 Uiso 1 1 calc R . .
C2 C 0.5909(3) 0.22294(17) 0.0620(2) 0.0440(11) Uani 1 1 d . . .
C3 C 0.6304(3) 0.27306(19) 0.0551(2) 0.0484(12) Uani 1 1 d . . .
C4 C 0.6629(4) 0.28970(19) -0.0180(2) 0.0665(15) Uani 1 1 d . . .
H4A H 0.6795 0.3234 -0.0159 0.100 Uiso 1 1 calc R . .
H4B H 0.6085 0.2846 -0.0530 0.100 Uiso 1 1 calc R . .
H4C H 0.7213 0.2717 -0.0312 0.100 Uiso 1 1 calc R . .
C5 C 0.5329(3) 0.16368(18) 0.1441(2) 0.0477(12) Uani 1 1 d . . .
C6 C 0.4290(3) 0.15308(18) 0.1418(2) 0.0478(12) Uani 1 1 d . . .
C7 C 0.4006(4) 0.10754(19) 0.1625(3) 0.0567(14) Uani 1 1 d . . .
H7 H 0.3319 0.1000 0.1605 0.068 Uiso 1 1 calc R . .
C8 C 0.4685(4) 0.07264(18) 0.1861(3) 0.0587(14) Uani 1 1 d D A .
C9 C 0.5712(4) 0.08511(19) 0.1911(3) 0.0585(14) Uani 1 1 d . . .
H9 H 0.6185 0.0626 0.2084 0.070 Uiso 1 1 calc R . .
C10 C 0.6039(3) 0.13057(19) 0.1705(3) 0.0507(12) Uani 1 1 d . . .
C11 C 0.4348(5) 0.0233(2) 0.2079(4) 0.090(2) Uani 1 1 d DU . .
H11A H 0.4855 0.0103 0.2419 0.107 Uiso 0.609(5) 1 calc PR A 1
H11B H 0.3722 0.0266 0.2328 0.107 Uiso 0.609(5) 1 calc PR A 1
H11C H 0.4371 0.0213 0.2599 0.107 Uiso 0.391(5) 1 d PR A 2
H11D H 0.4836 0.0003 0.1910 0.107 Uiso 0.391(5) 1 d PR A 2
C12 C 0.4180(13) -0.0122(4) 0.1492(7) 0.157(5) Uani 0.609(5) 1 d PDU A 1
H12A H 0.4242 -0.0439 0.1709 0.189 Uiso 0.609(5) 1 calc PR A 1
H12B H 0.3477 -0.0088 0.1323 0.189 Uiso 0.609(5) 1 calc PR A 1
C13 C 0.4781(13) -0.0130(5) 0.0859(8) 0.192(5) Uani 0.609(5) 1 d PDU A 1
H13A H 0.5435 0.0015 0.0983 0.230 Uiso 0.609(5) 1 calc PR A 1
H13B H 0.4448 0.0072 0.0495 0.230 Uiso 0.609(5) 1 calc PR A 1
C14 C 0.4962(16) -0.0614(6) 0.0537(11) 0.290(9) Uani 0.609(5) 1 d PDU A 1
H14A H 0.4726 -0.0860 0.0851 0.435 Uiso 0.609(5) 1 calc PR A 1
H14B H 0.5675 -0.0656 0.0474 0.435 Uiso 0.609(5) 1 calc PR A 1
H14C H 0.4601 -0.0636 0.0080 0.435 Uiso 0.609(5) 1 calc PR A 1
C12' C 0.3323(12) 0.0070(6) 0.1787(13) 0.157(5) Uani 0.391(5) 1 d PD A 2
H12C H 0.3293 0.0116 0.1271 0.189 Uiso 0.391(5) 1 calc PR A 2
H12D H 0.2810 0.0277 0.1984 0.189 Uiso 0.391(5) 1 calc PR A 2
C13' C 0.3047(15) -0.0462(6) 0.1947(15) 0.192(5) Uani 0.391(5) 1 d PD A 2
H13C H 0.3293 -0.0671 0.1575 0.230 Uiso 0.391(5) 1 calc PR A 2
H13D H 0.3362 -0.0561 0.2403 0.230 Uiso 0.391(5) 1 calc PR A 2
C14' C 0.1884(16) -0.0501(10) 0.1971(18) 0.290(9) Uani 0.391(5) 1 d PD A 2
H14D H 0.1651 -0.0303 0.2353 0.435 Uiso 0.391(5) 1 calc PR A 2
H14E H 0.1697 -0.0830 0.2052 0.435 Uiso 0.391(5) 1 calc PR A 2
H14F H 0.1579 -0.0393 0.1522 0.435 Uiso 0.391(5) 1 calc PR A 2
C15 C 0.3521(3) 0.19087(18) 0.1166(2) 0.0517(12) Uani 1 1 d . . .
H15 H 0.3817 0.2222 0.1298 0.062 Uiso 1 1 calc R . .
C16 C 0.3381(4) 0.1908(2) 0.0349(3) 0.0602(14) Uani 1 1 d . . .
C17 C 0.3270(5) 0.1489(3) -0.0037(3) 0.0824(19) Uani 1 1 d . . .
H17 H 0.3251 0.1194 0.0200 0.099 Uiso 1 1 calc R . .
C18 C 0.3185(6) 0.1506(3) -0.0786(4) 0.112(3) Uani 1 1 d . . .
H18 H 0.3114 0.1221 -0.1045 0.135 Uiso 1 1 calc R . .
C19 C 0.3205(6) 0.1930(4) -0.1139(4) 0.121(3) Uani 1 1 d . . .
H19 H 0.3139 0.1936 -0.1637 0.146 Uiso 1 1 calc R . .
C20 C 0.3321(5) 0.2345(3) -0.0766(4) 0.101(2) Uani 1 1 d . . .
H20 H 0.3348 0.2636 -0.1012 0.121 Uiso 1 1 calc R . .
C21 C 0.3401(4) 0.2344(2) -0.0020(3) 0.0772(18) Uani 1 1 d . . .
H21 H 0.3467 0.2633 0.0231 0.093 Uiso 1 1 calc R . .
C22 C 0.2533(4) 0.1869(2) 0.1560(3) 0.0579(14) Uani 1 1 d . . .
C23 C 0.1707(4) 0.1608(2) 0.1304(3) 0.0772(18) Uani 1 1 d . . .
H23 H 0.1720 0.1462 0.0856 0.093 Uiso 1 1 calc R . .
C24 C 0.0859(4) 0.1561(3) 0.1709(4) 0.095(2) Uani 1 1 d . . .
H24 H 0.0318 0.1373 0.1535 0.113 Uiso 1 1 calc R . .
C25 C 0.0798(5) 0.1780(3) 0.2347(4) 0.101(3) Uani 1 1 d . . .
H25 H 0.0218 0.1748 0.2609 0.122 Uiso 1 1 calc R . .
C26 C 0.1604(6) 0.2052(3) 0.2609(3) 0.111(3) Uani 1 1 d . . .
H26 H 0.1568 0.2209 0.3047 0.133 Uiso 1 1 calc R . .
C27 C 0.2470(4) 0.2091(2) 0.2218(3) 0.086(2) Uani 1 1 d . . .
H27 H 0.3018 0.2269 0.2404 0.103 Uiso 1 1 calc R . .
C28 C 0.7161(3) 0.14397(18) 0.1758(3) 0.0542(13) Uani 1 1 d . . .
H28 H 0.7187 0.1783 0.1879 0.065 Uiso 1 1 calc R . .
C29 C 0.7643(4) 0.1392(2) 0.1041(3) 0.0587(14) Uani 1 1 d . . .
C30 C 0.8317(4) 0.1744(2) 0.0822(3) 0.0716(16) Uani 1 1 d . . .
H30 H 0.8488 0.2001 0.1123 0.086 Uiso 1 1 calc R . .
C31 C 0.8738(5) 0.1708(3) 0.0146(4) 0.095(2) Uani 1 1 d . . .
H31 H 0.9190 0.1943 0.0004 0.114 Uiso 1 1 calc R . .
C32 C 0.8499(6) 0.1338(3) -0.0303(4) 0.113(3) Uani 1 1 d . . .
H32 H 0.8774 0.1321 -0.0753 0.135 Uiso 1 1 calc R . .
C33 C 0.7838(5) 0.0983(3) -0.0082(4) 0.105(2) Uani 1 1 d . . .
H33 H 0.7683 0.0723 -0.0384 0.126 Uiso 1 1 calc R . .
C34 C 0.7407(4) 0.1009(2) 0.0579(3) 0.0836(19) Uani 1 1 d . . .
H34 H 0.6959 0.0771 0.0716 0.100 Uiso 1 1 calc R . .
C35 C 0.7731(4) 0.1180(2) 0.2372(3) 0.0603(14) Uani 1 1 d . . .
C36 C 0.7443(4) 0.1266(2) 0.3061(3) 0.0783(18) Uani 1 1 d . . .
H36 H 0.6918 0.1482 0.3134 0.094 Uiso 1 1 calc R . .
C37 C 0.7913(5) 0.1042(3) 0.3649(4) 0.093(2) Uani 1 1 d . . .
H37 H 0.7697 0.1097 0.4110 0.112 Uiso 1 1 calc R . .
C38 C 0.8700(6) 0.0737(3) 0.3533(4) 0.100(2) Uani 1 1 d . . .
H38 H 0.9028 0.0589 0.3926 0.120 Uiso 1 1 calc R . .
C39 C 0.9024(5) 0.0640(3) 0.2864(5) 0.101(2) Uani 1 1 d . . .
H39 H 0.9559 0.0429 0.2800 0.121 Uiso 1 1 calc R . .
C40 C 0.8525(4) 0.0871(2) 0.2267(4) 0.0854(19) Uani 1 1 d . . .
H40 H 0.8735 0.0812 0.1805 0.102 Uiso 1 1 calc R . .
C41 C 0.6776(4) 0.34760(18) 0.1109(2) 0.0488(12) Uani 1 1 d . . .
C42 C 0.6105(4) 0.38629(19) 0.1050(3) 0.0582(14) Uani 1 1 d . . .
C43 C 0.6510(4) 0.4320(2) 0.1104(3) 0.0773(18) Uani 1 1 d . . .
H43 H 0.6070 0.4582 0.1068 0.093 Uiso 1 1 calc R . .
C44 C 0.7532(5) 0.4409(2) 0.1207(4) 0.090(2) Uani 1 1 d DU . .
C45 C 0.8161(4) 0.4012(2) 0.1291(3) 0.0794(18) Uani 1 1 d . . .
H45 H 0.8851 0.4063 0.1384 0.095 Uiso 1 1 calc R . .
C46 C 0.7810(4) 0.35440(19) 0.1244(3) 0.0559(13) Uani 1 1 d . . .
C47 C 0.7982(6) 0.4923(2) 0.1160(5) 0.132(3) Uani 1 1 d DU . .
H47A H 0.8628 0.4935 0.1429 0.159 Uiso 1 1 calc R . .
H47B H 0.7528 0.5152 0.1373 0.159 Uiso 1 1 calc R . .
C48 C 0.8144(6) 0.5070(3) 0.0340(4) 0.123(3) Uani 1 1 d DU . .
H48A H 0.8516 0.4813 0.0118 0.147 Uiso 1 1 calc R . .
H48B H 0.7482 0.5088 0.0093 0.147 Uiso 1 1 calc R . .
C49 C 0.8676(7) 0.5523(3) 0.0214(5) 0.153(3) Uani 1 1 d DU . .
H49A H 0.9340 0.5506 0.0457 0.183 Uiso 1 1 calc R . .
H49B H 0.8305 0.5782 0.0434 0.183 Uiso 1 1 calc R . .
C50 C 0.8812(8) 0.5650(4) -0.0553(5) 0.195(5) Uani 1 1 d DU . .
H50A H 0.9206 0.5404 -0.0774 0.292 Uiso 1 1 calc R . .
H50B H 0.9159 0.5954 -0.0579 0.292 Uiso 1 1 calc R . .
H50C H 0.8161 0.5674 -0.0800 0.292 Uiso 1 1 calc R . .
C51 C 0.4973(3) 0.37832(19) 0.0895(3) 0.0588(14) Uani 1 1 d . . .
H51 H 0.4840 0.3451 0.1043 0.071 Uiso 1 1 calc R . .
C52 C 0.4299(4) 0.4099(2) 0.1346(3) 0.0620(14) Uani 1 1 d . . .
C53 C 0.3889(5) 0.3927(3) 0.1949(3) 0.092(2) Uani 1 1 d . . .
H53 H 0.4051 0.3616 0.2100 0.111 Uiso 1 1 calc R . .
C54 C 0.3243(6) 0.4198(4) 0.2344(4) 0.120(3) Uani 1 1 d . . .
H54 H 0.2966 0.4066 0.2750 0.144 Uiso 1 1 calc R . .
C55 C 0.3010(6) 0.4647(4) 0.2149(4) 0.116(3) Uani 1 1 d . . .
H55 H 0.2571 0.4827 0.2419 0.139 Uiso 1 1 calc R . .
C56 C 0.3410(5) 0.4841(3) 0.1559(4) 0.094(2) Uani 1 1 d . . .
H56 H 0.3258 0.5158 0.1429 0.113 Uiso 1 1 calc R . .
C57 C 0.4055(4) 0.4564(2) 0.1144(3) 0.0747(17) Uani 1 1 d . . .
H57 H 0.4317 0.4694 0.0732 0.090 Uiso 1 1 calc R . .
C58 C 0.4638(4) 0.3809(2) 0.0105(3) 0.0625(15) Uani 1 1 d . . .
C59 C 0.3684(5) 0.3652(2) -0.0102(4) 0.0844(19) Uani 1 1 d . . .
H59 H 0.3259 0.3530 0.0239 0.101 Uiso 1 1 calc R . .
C60 C 0.3346(6) 0.3674(3) -0.0821(4) 0.103(2) Uani 1 1 d . . .
H60 H 0.2696 0.3568 -0.0953 0.124 Uiso 1 1 calc R . .
C61 C 0.3948(7) 0.3845(3) -0.1326(4) 0.102(2) Uani 1 1 d . . .
H61 H 0.3726 0.3841 -0.1806 0.122 Uiso 1 1 calc R . .
C62 C 0.4862(6) 0.4020(3) -0.1137(4) 0.102(2) Uani 1 1 d . . .
H62 H 0.5265 0.4156 -0.1482 0.122 Uiso 1 1 calc R . .
C63 C 0.5212(5) 0.4000(2) -0.0423(4) 0.0856(19) Uani 1 1 d . . .
H63 H 0.5855 0.4119 -0.0299 0.103 Uiso 1 1 calc R . .
C64 C 0.8550(4) 0.31265(19) 0.1355(3) 0.0593(14) Uani 1 1 d . . .
H64 H 0.8141 0.2832 0.1326 0.071 Uiso 1 1 calc R . .
C65 C 0.9332(4) 0.30834(19) 0.0766(3) 0.0570(13) Uani 1 1 d . . .
C66 C 0.9249(4) 0.3329(2) 0.0133(3) 0.0742(17) Uani 1 1 d . . .
H66 H 0.8713 0.3543 0.0053 0.089 Uiso 1 1 calc R . .
C67 C 0.9949(5) 0.3267(2) -0.0398(3) 0.088(2) Uani 1 1 d . . .
H67 H 0.9882 0.3442 -0.0822 0.106 Uiso 1 1 calc R . .
C68 C 1.0735(5) 0.2949(3) -0.0294(3) 0.0864(19) Uani 1 1 d . . .
H68 H 1.1203 0.2904 -0.0646 0.104 Uiso 1 1 calc R . .
C69 C 1.0816(5) 0.2701(3) 0.0335(4) 0.096(2) Uani 1 1 d . . .
H69 H 1.1351 0.2486 0.0413 0.115 Uiso 1 1 calc R . .
C70 C 1.0123(4) 0.2762(2) 0.0855(3) 0.0816(19) Uani 1 1 d . . .
H70 H 1.0189 0.2582 0.1275 0.098 Uiso 1 1 calc R . .
C71 C 0.9090(5) 0.3124(2) 0.2098(3) 0.0722(17) Uani 1 1 d . . .
C72 C 0.8735(5) 0.2815(3) 0.2622(4) 0.090(2) Uani 1 1 d . . .
H72 H 0.8160 0.2629 0.2524 0.108 Uiso 1 1 calc R . .
C73 C 0.9246(7) 0.2786(4) 0.3297(4) 0.124(3) Uani 1 1 d . . .
H73 H 0.9024 0.2576 0.3645 0.149 Uiso 1 1 calc R . .
C74 C 1.0080(8) 0.3074(4) 0.3435(4) 0.130(4) Uani 1 1 d . . .
H74 H 1.0413 0.3061 0.3884 0.156 Uiso 1 1 calc R . .
C75 C 1.0426(6) 0.3375(3) 0.2932(4) 0.117(3) Uani 1 1 d . . .
H75 H 1.0991 0.3566 0.3039 0.141 Uiso 1 1 calc R . .
C76 C 0.9950(5) 0.3399(3) 0.2265(4) 0.095(2) Uani 1 1 d . . .
H76 H 1.0204 0.3603 0.1920 0.114 Uiso 1 1 calc R . .
C77 C 0.6116(3) 0.32389(15) 0.2749(2) 0.0424(11) Uani 1 1 d . . .
H77A H 0.6671 0.3431 0.2595 0.064 Uiso 1 1 calc R . .
H77B H 0.6274 0.3116 0.3222 0.064 Uiso 1 1 calc R . .
H77C H 0.5515 0.3433 0.2756 0.064 Uiso 1 1 calc R . .
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pd1 C77 99.22(16) . . ?
N2 Pd1 N1 76.63(15) . . ?
C77 Pd1 N1 175.85(15) . . ?
N2 Pd1 Cl1 174.84(12) . . ?
C77 Pd1 Cl1 85.93(13) . . ?
N1 Pd1 Cl1 98.22(11) . . ?
C2 N1 C5 122.0(4) . . ?
C2 N1 Pd1 115.5(3) . . ?
C5 N1 Pd1 122.4(3) . . ?
C3 N2 C41 121.2(4) . . ?
C3 N2 Pd1 116.5(3) . . ?
C41 N2 Pd1 122.2(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 126.4(4) . . ?
N1 C2 C3 114.2(4) . . ?
C1 C2 C3 119.4(4) . . ?
N2 C3 C2 117.2(4) . . ?
N2 C3 C4 124.5(5) . . ?
C2 C3 C4 118.3(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 C6 121.1(5) . . ?
C10 C5 N1 118.8(4) . . ?
C6 C5 N1 119.8(4) . . ?
C7 C6 C5 117.5(5) . . ?
C7 C6 C15 122.3(4) . . ?
C5 C6 C15 120.3(4) . . ?
C8 C7 C6 123.6(5) . . ?
C8 C7 H7 118.2 . . ?
C6 C7 H7 118.2 . . ?
C7 C8 C9 117.5(5) . . ?
C7 C8 C11 122.1(5) . . ?
C9 C8 C11 120.3(5) . . ?
C10 C9 C8 121.1(5) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C5 C10 C9 119.0(4) . . ?
C5 C10 C28 120.0(4) . . ?
C9 C10 C28 121.0(5) . . ?
C12 C11 C8 116.2(7) . . ?
C12 C11 C12' 55.2(10) . . ?
C8 C11 C12' 116.6(8) . . ?
C12 C11 H11A 108.2 . . ?
C8 C11 H11A 108.2 . . ?
C12' C11 H11A 135.0 . . ?
C12 C11 H11B 108.2 . . ?
C8 C11 H11B 108.2 . . ?
C12' C11 H11B 55.3 . . ?
H11A C11 H11B 107.4 . . ?
C12 C11 H11C 134.2 . . ?
C8 C11 H11C 109.1 . . ?
C12' C11 H11C 109.4 . . ?
H11A C11 H11C 48.3 . . ?
H11B C11 H11C 61.1 . . ?
C12 C11 H11D 53.3 . . ?
C8 C11 H11D 107.8 . . ?
C12' C11 H11D 106.5 . . ?
H11A C11 H11D 61.3 . . ?
H11B C11 H11D 144.0 . . ?
H11C C11 H11D 107.1 . . ?
C13 C12 C11 122.8(11) . . ?
C13 C12 H11D 97.4 . . ?
C11 C12 H11D 40.7 . . ?
C13 C12 H12A 106.6 . . ?
C11 C12 H12A 106.6 . . ?
H11D C12 H12A 86.7 . . ?
C13 C12 H12B 106.6 . . ?
C11 C12 H12B 106.6 . . ?
H11D C12 H12B 147.3 . . ?
H12A C12 H12B 106.6 . . ?
C12 C13 C14 116.3(12) . . ?
C12 C13 H13A 108.2 . . ?
C14 C13 H13A 108.2 . . ?
C12 C13 H13B 108.2 . . ?
C14 C13 H13B 108.2 . . ?
H13A C13 H13B 107.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C12' C13' 115.5(12) . . ?
C11 C12' H12C 108.4 . . ?
C13' C12' H12C 108.4 . . ?
C11 C12' H12D 108.4 . . ?
C13' C12' H12D 108.4 . . ?
H12C C12' H12D 107.5 . . ?
C14' C13' C12' 108.2(13) . . ?
C14' C13' H13C 110.1 . . ?
C12' C13' H13C 110.1 . . ?
C14' C13' H13D 110.1 . . ?
C12' C13' H13D 110.1 . . ?
H13C C13' H13D 108.4 . . ?
C13' C14' H14D 109.5 . . ?
C13' C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C13' C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C6 C15 C16 111.0(4) . . ?
C6 C15 C22 112.0(4) . . ?
C16 C15 C22 114.3(4) . . ?
C6 C15 H15 106.3 . . ?
C16 C15 H15 106.3 . . ?
C22 C15 H15 106.3 . . ?
C17 C16 C21 118.8(5) . . ?
C17 C16 C15 121.9(5) . . ?
C21 C16 C15 119.3(5) . . ?
C16 C17 C18 119.8(7) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 121.0(8) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 119.7(7) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C21 121.0(8) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C16 119.6(7) . . ?
C20 C21 H21 120.2 . . ?
C16 C21 H21 120.2 . . ?
C23 C22 C27 117.7(5) . . ?
C23 C22 C15 123.3(5) . . ?
C27 C22 C15 118.9(5) . . ?
C22 C23 C24 120.5(6) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 121.5(7) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C26 119.2(7) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C25 C26 C27 119.9(7) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C22 C27 C26 121.1(6) . . ?
C22 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C29 C28 C35 114.2(4) . . ?
C29 C28 C10 111.5(4) . . ?
C35 C28 C10 112.3(4) . . ?
C29 C28 H28 106.1 . . ?
C35 C28 H28 106.1 . . ?
C10 C28 H28 106.1 . . ?
C34 C29 C30 118.7(5) . . ?
C34 C29 C28 121.5(5) . . ?
C30 C29 C28 119.8(5) . . ?
C29 C30 C31 119.8(6) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 121.2(7) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C33 119.2(7) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C34 C33 C32 120.9(7) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C29 120.2(6) . . ?
C33 C34 H34 119.9 . . ?
C29 C34 H34 119.9 . . ?
C40 C35 C36 119.0(6) . . ?
C40 C35 C28 122.8(5) . . ?
C36 C35 C28 118.2(5) . . ?
C35 C36 C37 122.0(6) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C38 C37 C36 118.1(7) . . ?
C38 C37 H37 120.9 . . ?
C36 C37 H37 120.9 . . ?
C39 C38 C37 122.6(7) . . ?
C39 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
C38 C39 C40 118.5(7) . . ?
C38 C39 H39 120.8 . . ?
C40 C39 H39 120.8 . . ?
C35 C40 C39 119.9(6) . . ?
C35 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C46 C41 C42 121.7(5) . . ?
C46 C41 N2 119.1(4) . . ?
C42 C41 N2 118.7(4) . . ?
C43 C42 C41 117.4(5) . . ?
C43 C42 C51 121.4(5) . . ?
C41 C42 C51 121.1(5) . . ?
C44 C43 C42 123.4(5) . . ?
C44 C43 H43 118.3 . . ?
C42 C43 H43 118.3 . . ?
C43 C44 C45 116.8(5) . . ?
C43 C44 C47 122.3(6) . . ?
C45 C44 C47 120.6(6) . . ?
C46 C45 C44 123.0(5) . . ?
C46 C45 H45 118.5 . . ?
C44 C45 H45 118.5 . . ?
C45 C46 C41 117.6(5) . . ?
C45 C46 C64 119.7(5) . . ?
C41 C46 C64 122.6(5) . . ?
C44 C47 C48 110.8(6) . . ?
C44 C47 H47A 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
C49 C48 C47 117.1(7) . . ?
C49 C48 H48A 108.0 . . ?
C47 C48 H48A 108.0 . . ?
C49 C48 H48B 108.0 . . ?
C47 C48 H48B 108.0 . . ?
H48A C48 H48B 107.3 . . ?
C48 C49 C50 115.8(9) . . ?
C48 C49 H49A 108.3 . . ?
C50 C49 H49A 108.3 . . ?
C48 C49 H49B 108.3 . . ?
C50 C49 H49B 108.3 . . ?
H49A C49 H49B 107.4 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C58 C51 C42 114.6(4) . . ?
C58 C51 C52 110.8(4) . . ?
C42 C51 C52 113.7(4) . . ?
C58 C51 H51 105.6 . . ?
C42 C51 H51 105.6 . . ?
C52 C51 H51 105.6 . . ?
C53 C52 C57 117.4(6) . . ?
C53 C52 C51 121.1(6) . . ?
C57 C52 C51 121.5(5) . . ?
C52 C53 C54 122.1(7) . . ?
C52 C53 H53 119.0 . . ?
C54 C53 H53 119.0 . . ?
C55 C54 C53 120.4(8) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C56 120.1(8) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C57 119.8(7) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C52 C57 C56 120.2(6) . . ?
C52 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C59 C58 C63 116.6(6) . . ?
C59 C58 C51 118.8(5) . . ?
C63 C58 C51 124.5(5) . . ?
C58 C59 C60 120.5(6) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 H59 119.7 . . ?
C61 C60 C59 121.0(7) . . ?
C61 C60 H60 119.5 . . ?
C59 C60 H60 119.5 . . ?
C62 C61 C60 120.0(7) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C62 C63 119.7(7) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 H62 120.1 . . ?
C58 C63 C62 122.1(6) . . ?
C58 C63 H63 119.0 . . ?
C62 C63 H63 119.0 . . ?
C46 C64 C71 113.4(5) . . ?
C46 C64 C65 114.0(4) . . ?
C71 C64 C65 110.1(4) . . ?
C46 C64 H64 106.2 . . ?
C71 C64 H64 106.2 . . ?
C65 C64 H64 106.2 . . ?
C66 C65 C70 117.3(5) . . ?
C66 C65 C64 123.1(5) . . ?
C70 C65 C64 119.5(5) . . ?
C65 C66 C67 121.5(5) . . ?
C65 C66 H66 119.2 . . ?
C67 C66 H66 119.2 . . ?
C68 C67 C66 120.1(6) . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C69 C68 C67 118.6(6) . . ?
C69 C68 H68 120.7 . . ?
C67 C68 H68 120.7 . . ?
C68 C69 C70 121.2(6) . . ?
C68 C69 H69 119.4 . . ?
C70 C69 H69 119.4 . . ?
C69 C70 C65 121.3(6) . . ?
C69 C70 H70 119.3 . . ?
C65 C70 H70 119.3 . . ?
C76 C71 C72 118.4(6) . . ?
C76 C71 C64 122.9(6) . . ?
C72 C71 C64 118.7(6) . . ?
C71 C72 C73 120.0(7) . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C74 C73 C72 118.9(8) . . ?
C74 C73 H73 120.6 . . ?
C72 C73 H73 120.6 . . ?
C75 C74 C73 121.5(9) . . ?
C75 C74 H74 119.2 . . ?
C73 C74 H74 119.2 . . ?
C74 C75 C76 120.3(9) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 H75 119.8 . . ?
C75 C76 C71 120.8(8) . . ?
C75 C76 H76 119.6 . . ?
C71 C76 H76 119.6 . . ?
Pd1 C77 H77A 109.5 . . ?
Pd1 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
Pd1 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N2 2.069(3) . ?
Pd1 C77 2.072(4) . ?
Pd1 N1 2.127(4) . ?
Pd1 Cl1 2.2620(14) . ?
N1 C2 1.291(5) . ?
N1 C5 1.445(6) . ?
N2 C3 1.271(5) . ?
N2 C41 1.464(6) . ?
C1 C2 1.489(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.493(6) . ?
C3 C4 1.518(6) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C10 1.387(6) . ?
C5 C6 1.400(6) . ?
C6 C7 1.377(6) . ?
C6 C15 1.519(6) . ?
C7 C8 1.377(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.398(6) . ?
C8 C11 1.500(6) . ?
C9 C10 1.392(6) . ?
C9 H9 0.9300 . ?
C10 C28 1.525(6) . ?
C11 C12 1.483(8) . ?
C11 C12' 1.506(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C11 H11D 0.9700 . ?
C12 C13 1.450(9) . ?
C12 H11D 1.1917 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.494(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C12' C13' 1.554(10) . ?
C12' H12C 0.9700 . ?
C12' H12D 0.9700 . ?
C13' C14' 1.541(10) . ?
C13' H13C 0.9700 . ?
C13' H13D 0.9700 . ?
C14' H14D 0.9600 . ?
C14' H14E 0.9600 . ?
C14' H14F 0.9600 . ?
C15 C16 1.527(6) . ?
C15 C22 1.527(6) . ?
C15 H15 0.9800 . ?
C16 C17 1.373(7) . ?
C16 C21 1.392(7) . ?
C17 C18 1.397(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.348(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.350(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.389(8) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.376(7) . ?
C22 C27 1.378(7) . ?
C23 C24 1.384(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.341(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.376(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.385(8) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.512(7) . ?
C28 C35 1.523(7) . ?
C28 H28 0.9800 . ?
C29 C34 1.393(7) . ?
C29 C30 1.393(7) . ?
C30 C31 1.403(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.354(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.390(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.382(8) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C40 1.375(7) . ?
C35 C36 1.376(7) . ?
C36 C37 1.383(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.363(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.362(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.421(8) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C46 1.389(6) . ?
C41 C42 1.393(6) . ?
C42 C43 1.378(7) . ?
C42 C51 1.524(6) . ?
C43 C44 1.375(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.385(7) . ?
C44 C47 1.548(7) . ?
C45 C46 1.379(7) . ?
C45 H45 0.9300 . ?
C46 C64 1.522(6) . ?
C47 C48 1.607(7) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.462(7) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.492(8) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C58 1.521(7) . ?
C51 C52 1.528(7) . ?
C51 H51 0.9800 . ?
C52 C53 1.355(7) . ?
C52 C57 1.377(7) . ?
C53 C54 1.374(9) . ?
C53 H53 0.9300 . ?
C54 C55 1.329(10) . ?
C54 H54 0.9300 . ?
C55 C56 1.354(9) . ?
C55 H55 0.9300 . ?
C56 C57 1.403(8) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 C59 1.371(7) . ?
C58 C63 1.374(7) . ?
C59 C60 1.396(8) . ?
C59 H59 0.9300 . ?
C60 C61 1.343(9) . ?
C60 H60 0.9300 . ?
C61 C62 1.334(9) . ?
C61 H61 0.9300 . ?
C62 C63 1.392(8) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 C71 1.530(7) . ?
C64 C65 1.544(6) . ?
C64 H64 0.9800 . ?
C65 C66 1.365(7) . ?
C65 C70 1.378(7) . ?
C66 C67 1.393(7) . ?
C66 H66 0.9300 . ?
C67 C68 1.369(8) . ?
C67 H67 0.9300 . ?
C68 C69 1.360(8) . ?
C68 H68 0.9300 . ?
C69 C70 1.372(7) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
C71 C76 1.391(8) . ?
C71 C72 1.395(8) . ?
C72 C73 1.404(9) . ?
C72 H72 0.9300 . ?
C73 C74 1.374(11) . ?
C73 H73 0.9300 . ?
C74 C75 1.349(11) . ?
C74 H74 0.9300 . ?
C75 C76 1.371(8) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
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
1 0.000 0.000 0.000 426.1 29.6
2 0.000 0.500 0.500 426.1 29.7
3 0.245 0.181 0.646 34.5 -1.5
4 0.245 0.319 0.146 34.6 -1.3
5 0.755 0.681 0.854 34.5 -1.5
6 0.755 0.819 0.354 34.6 -1.6
