#------------------------------------------------------------------------------
#$Date: 2020-12-02 08:07:17 +0200 (Wed, 02 Dec 2020) $
#$Revision: 259465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/96/1559694.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_1559694
loop_
_publ_author_name
'Li, Shuaikang'
'Dai, Shengyu'
_publ_section_title
;
 8-Arylnaphthyl substituent retarding chain transfer in insertion
 polymerization with unsymmetrical α-diimine systems
;
_journal_issue                   45
_journal_name_full               'Polymer Chemistry'
_journal_page_first              7199
_journal_page_last               7206
_journal_paper_doi               10.1039/D0PY01231A
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C50 H61 Cl N2 Pd'
_chemical_formula_weight         831.86
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-08-05 deposited with the CCDC.	2020-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                105.570(3)
_cell_angle_beta                 113.860(5)
_cell_angle_gamma                103.220(3)
_cell_formula_units_Z            2
_cell_length_a                   12.9300(11)
_cell_length_b                   14.8499(13)
_cell_length_c                   15.1301(14)
_cell_measurement_reflns_used    5009
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.673
_cell_measurement_theta_min      2.726
_cell_volume                     2364.4(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11969
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  0.8535
_exptl_absorpt_correction_T_min  0.8308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_meas      1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.990
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         8209
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1113P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1715
_refine_ls_wR_factor_ref         0.1827
_reflns_number_gt                6283
_reflns_number_total             8209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0py01231a2.cif
_cod_data_source_block           200110e
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1559694
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd2 Pd 0.16324(3) 0.18505(3) 0.11824(3) 0.05173(17) Uani 1 1 d . . .
Cl1 Cl 0.0293(2) 0.13287(18) 0.1784(2) 0.0606(5) Uani 0.717(4) 1 d P A 1
Cl1' Cl 0.1390(7) 0.3305(5) 0.1487(6) 0.0606(5) Uani 0.283(4) 1 d P A 2
N1 N 0.2751(3) 0.2188(2) 0.0555(2) 0.0431(8) Uani 1 1 d . A .
N2 N 0.2037(4) 0.0553(3) 0.0862(3) 0.0587(10) Uani 1 1 d . A .
C1 C 0.3907(4) 0.1559(4) -0.0280(4) 0.0547(11) Uani 1 1 d . A .
H1A H 0.4135 0.2219 -0.0286 0.082 Uiso 1 1 calc R . .
H1B H 0.3465 0.1054 -0.0991 0.082 Uiso 1 1 calc R . .
H1C H 0.4630 0.1456 0.0122 0.082 Uiso 1 1 calc R . .
C2 C 0.3107(4) 0.1478(3) 0.0218(3) 0.0480(10) Uani 1 1 d . . .
C3 C 0.2689(5) 0.0537(4) 0.0393(4) 0.0603(12) Uani 1 1 d . A .
C4 C 0.3091(7) -0.0309(4) 0.0053(6) 0.097(2) Uani 1 1 d . . .
H4A H 0.2688 -0.0885 0.0133 0.145 Uiso 1 1 calc R A .
H4B H 0.3961 -0.0088 0.0484 0.145 Uiso 1 1 calc R . .
H4C H 0.2879 -0.0491 -0.0675 0.145 Uiso 1 1 calc R . .
C5 C 0.3164(3) 0.3160(3) 0.0498(3) 0.0372(8) Uani 1 1 d . . .
C6 C 0.4203(4) 0.3948(3) 0.1422(3) 0.0403(9) Uani 1 1 d . A .
C7 C 0.4567(4) 0.4900(3) 0.1388(3) 0.0418(9) Uani 1 1 d . . .
H7 H 0.5260 0.5425 0.1975 0.050 Uiso 1 1 calc R A .
C8 C 0.3925(4) 0.5089(3) 0.0500(3) 0.0424(9) Uani 1 1 d . A .
C9 C 0.2881(4) 0.4303(3) -0.0380(3) 0.0436(9) Uani 1 1 d . . .
H9 H 0.2442 0.4426 -0.0965 0.052 Uiso 1 1 calc R A .
C10 C 0.2480(3) 0.3330(3) -0.0400(3) 0.0406(9) Uani 1 1 d . A .
C11 C 0.4334(4) 0.6138(3) 0.0512(4) 0.0534(11) Uani 1 1 d . . .
H11A H 0.4837 0.6630 0.1230 0.080 Uiso 1 1 calc R A .
H11B H 0.3629 0.6286 0.0164 0.080 Uiso 1 1 calc R . .
H11C H 0.4794 0.6162 0.0149 0.080 Uiso 1 1 calc R . .
C12 C 0.4876(4) 0.3758(3) 0.2433(3) 0.0442(9) Uani 1 1 d . . .
H12 H 0.4239 0.3307 0.2484 0.053 Uiso 1 1 calc R A .
C13 C 0.5573(4) 0.4734(3) 0.3474(3) 0.0475(10) Uani 1 1 d . A .
C14 C 0.6840(4) 0.5075(3) 0.4166(3) 0.0558(11) Uani 1 1 d . . .
H14 H 0.7283 0.4715 0.3997 0.067 Uiso 1 1 calc R A .
C15 C 0.7446(4) 0.5955(4) 0.5112(4) 0.0591(12) Uani 1 1 d . A .
C16 C 0.6761(5) 0.6464(4) 0.5341(4) 0.0643(13) Uani 1 1 d . . .
H16 H 0.7150 0.7037 0.5970 0.077 Uiso 1 1 calc R A .
C17 C 0.5486(5) 0.6153(4) 0.4659(4) 0.0594(12) Uani 1 1 d . A .
C18 C 0.4915(4) 0.5294(3) 0.3730(3) 0.0523(11) Uani 1 1 d . . .
H18 H 0.4082 0.5083 0.3267 0.063 Uiso 1 1 calc R A .
C19 C 0.8820(5) 0.6310(5) 0.5854(5) 0.093(2) Uani 1 1 d . . .
H19A H 0.9106 0.6960 0.6407 0.139 Uiso 1 1 calc R A .
H19B H 0.9244 0.6361 0.5463 0.139 Uiso 1 1 calc R . .
H19C H 0.8975 0.5832 0.6158 0.139 Uiso 1 1 calc R . .
C20 C 0.4783(6) 0.6759(5) 0.4927(4) 0.0808(17) Uani 1 1 d . . .
H20A H 0.4500 0.7044 0.4419 0.121 Uiso 1 1 calc R A .
H20B H 0.5308 0.7293 0.5620 0.121 Uiso 1 1 calc R . .
H20C H 0.4095 0.6325 0.4912 0.121 Uiso 1 1 calc R . .
C21 C 0.5711(4) 0.3197(3) 0.2335(3) 0.0501(11) Uani 1 1 d . A .
C22 C 0.6581(4) 0.3542(4) 0.2057(3) 0.0568(12) Uani 1 1 d . . .
H22 H 0.6619 0.4102 0.1888 0.068 Uiso 1 1 calc R A .
C23 C 0.7412(5) 0.3071(5) 0.2021(4) 0.0688(15) Uani 1 1 d . A .
C24 C 0.7324(5) 0.2232(5) 0.2292(4) 0.0792(18) Uani 1 1 d . . .
H24 H 0.7865 0.1915 0.2287 0.095 Uiso 1 1 calc R A .
C25 C 0.6465(5) 0.1857(4) 0.2565(4) 0.0721(15) Uani 1 1 d . A .
C26 C 0.5653(5) 0.2343(4) 0.2592(4) 0.0582(12) Uani 1 1 d . . .
H26 H 0.5077 0.2102 0.2779 0.070 Uiso 1 1 calc R A .
C27 C 0.8335(5) 0.3461(6) 0.1709(5) 0.099(2) Uani 1 1 d . . .
H27A H 0.8731 0.4184 0.2080 0.149 Uiso 1 1 calc R A .
H27B H 0.7928 0.3284 0.0961 0.149 Uiso 1 1 calc R . .
H27C H 0.8936 0.3164 0.1888 0.149 Uiso 1 1 calc R . .
C28 C 0.6395(7) 0.0951(5) 0.2869(6) 0.112(3) Uani 1 1 d . . .
H28A H 0.6662 0.0508 0.2503 0.169 Uiso 1 1 calc R A .
H28B H 0.5566 0.0591 0.2677 0.169 Uiso 1 1 calc R . .
H28C H 0.6914 0.1185 0.3618 0.169 Uiso 1 1 calc R . .
C29 C 0.1281(4) 0.2485(3) -0.1377(3) 0.0454(10) Uani 1 1 d . . .
H29 H 0.0914 0.2045 -0.1114 0.055 Uiso 1 1 calc R A .
C30 C 0.0333(4) 0.2918(3) -0.1907(3) 0.0489(10) Uani 1 1 d . A .
C31 C -0.0242(4) 0.3297(4) -0.1364(4) 0.0620(13) Uani 1 1 d . . .
H31 H -0.0065 0.3250 -0.0721 0.074 Uiso 1 1 calc R A .
C32 C -0.1075(5) 0.3745(4) -0.1759(5) 0.0749(16) Uani 1 1 d . A .
C33 C -0.1332(5) 0.3812(5) -0.2730(5) 0.0855(19) Uani 1 1 d . . .
H33 H -0.1881 0.4106 -0.2999 0.103 Uiso 1 1 calc R A .
C34 C -0.0785(5) 0.3448(5) -0.3310(4) 0.0804(17) Uani 1 1 d . A .
C35 C 0.0045(4) 0.2998(4) -0.2879(4) 0.0625(13) Uani 1 1 d . . .
H35 H 0.0412 0.2749 -0.3251 0.075 Uiso 1 1 calc R A .
C36 C -0.1713(7) 0.4116(6) -0.1174(6) 0.120(3) Uani 1 1 d . . .
H36A H -0.2471 0.3581 -0.1420 0.179 Uiso 1 1 calc R A .
H36B H -0.1874 0.4682 -0.1303 0.179 Uiso 1 1 calc R . .
H36C H -0.1197 0.4321 -0.0430 0.179 Uiso 1 1 calc R . .
C37 C -0.1089(8) 0.3520(7) -0.4372(5) 0.127(3) Uani 1 1 d . . .
H37A H -0.1957 0.3202 -0.4842 0.191 Uiso 1 1 calc R A .
H37B H -0.0686 0.3185 -0.4677 0.191 Uiso 1 1 calc R . .
H37C H -0.0812 0.4218 -0.4263 0.191 Uiso 1 1 calc R . .
C38 C 0.1524(3) 0.1814(3) -0.2179(3) 0.0427(9) Uani 1 1 d . A .
C39 C 0.2322(4) 0.2210(3) -0.2508(3) 0.0481(10) Uani 1 1 d . . .
H39 H 0.2757 0.2906 -0.2203 0.058 Uiso 1 1 calc R A .
C40 C 0.2492(4) 0.1596(4) -0.3286(4) 0.0537(11) Uani 1 1 d . A .
C41 C 0.1794(5) 0.0563(4) -0.3749(4) 0.0584(12) Uani 1 1 d . . .
H41 H 0.1871 0.0144 -0.4278 0.070 Uiso 1 1 calc R A .
C42 C 0.0981(4) 0.0132(3) -0.3450(3) 0.0534(11) Uani 1 1 d . A .
C43 C 0.0853(4) 0.0768(3) -0.2651(3) 0.0491(10) Uani 1 1 d . . .
H43 H 0.0322 0.0490 -0.2438 0.059 Uiso 1 1 calc R A .
C44 C 0.3350(6) 0.2041(5) -0.3638(5) 0.0804(16) Uani 1 1 d . . .
H44A H 0.3349 0.2694 -0.3611 0.121 Uiso 1 1 calc R A .
H44B H 0.3084 0.1602 -0.4349 0.121 Uiso 1 1 calc R . .
H44C H 0.4164 0.2109 -0.3178 0.121 Uiso 1 1 calc R . .
C45 C 0.0223(5) -0.0994(4) -0.3956(4) 0.0731(15) Uani 1 1 d . . .
H45A H 0.0676 -0.1324 -0.3577 0.110 Uiso 1 1 calc R A .
H45B H 0.0037 -0.1267 -0.4678 0.110 Uiso 1 1 calc R . .
H45C H -0.0525 -0.1104 -0.3932 0.110 Uiso 1 1 calc R . .
C46 C 0.1660(6) -0.0291(4) 0.1169(5) 0.0892(18) Uani 1 1 d DU . .
H46A H 0.1624 -0.0911 0.0712 0.107 Uiso 1 1 calc R A .
H46B H 0.0854 -0.0400 0.1092 0.107 Uiso 1 1 calc R . .
C47 C 0.2616(8) -0.0007(7) 0.2347(7) 0.150(3) Uani 1 1 d DU A .
H47A H 0.3425 0.0192 0.2419 0.180 Uiso 1 1 calc R . .
H47B H 0.2584 0.0584 0.2787 0.180 Uiso 1 1 calc R . .
C48 C 0.2494(10) -0.0782(8) 0.2783(9) 0.200(5) Uani 1 1 d DU . .
H48A H 0.2495 -0.1392 0.2344 0.240 Uiso 1 1 calc R A .
H48B H 0.1725 -0.0949 0.2786 0.240 Uiso 1 1 calc R . .
C49 C 0.3538(12) -0.0381(12) 0.3885(10) 0.294(9) Uani 1 1 d DU A .
H49A H 0.4217 -0.0526 0.3865 0.441 Uiso 1 1 calc R . .
H49B H 0.3289 -0.0699 0.4281 0.441 Uiso 1 1 calc R . .
H49C H 0.3778 0.0337 0.4217 0.441 Uiso 1 1 calc R . .
C50 C 0.1163(12) 0.3128(8) 0.1361(10) 0.0606(5) Uani 0.717(4) 1 d P A 1
H50A H 0.1370 0.3462 0.2082 0.091 Uiso 0.717(4) 1 calc PR A 1
H50B H 0.0300 0.2920 0.0907 0.091 Uiso 0.717(4) 1 calc PR A 1
H50C H 0.1606 0.3585 0.1176 0.091 Uiso 0.717(4) 1 calc PR A 1
C50' C 0.056(3) 0.115(2) 0.182(3) 0.0606(5) Uani 0.283(4) 1 d P A 2
H50D H 0.1106 0.1169 0.2489 0.091 Uiso 0.283(4) 1 calc PR A 2
H50E H 0.0044 0.0458 0.1334 0.091 Uiso 0.283(4) 1 calc PR A 2
H50F H 0.0060 0.1515 0.1911 0.091 Uiso 0.283(4) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
N1 Pd2 N2 78.19(14) . . ?
N1 Pd2 C50 99.1(3) . . ?
N2 Pd2 C50 174.9(3) . . ?
N1 Pd2 Cl1' 94.91(17) . . ?
N2 Pd2 Cl1' 172.93(18) . . ?
C50 Pd2 Cl1' 7.2(5) . . ?
N1 Pd2 C50' 165.5(7) . . ?
N2 Pd2 C50' 87.4(7) . . ?
C50 Pd2 C50' 95.5(8) . . ?
Cl1' Pd2 C50' 99.5(7) . . ?
N1 Pd2 Cl1 175.16(11) . . ?
N2 Pd2 Cl1 98.05(12) . . ?
C50 Pd2 Cl1 84.5(3) . . ?
Cl1' Pd2 Cl1 88.92(16) . . ?
C50' Pd2 Cl1 11.6(8) . . ?
C2 N1 C5 120.1(3) . . ?
C2 N1 Pd2 116.2(3) . . ?
C5 N1 Pd2 123.7(2) . . ?
C3 N2 C46 121.1(4) . . ?
C3 N2 Pd2 114.9(3) . . ?
C46 N2 Pd2 124.0(4) . . ?
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 124.9(4) . . ?
N1 C2 C3 114.8(4) . . ?
C1 C2 C3 120.2(4) . . ?
N2 C3 C4 126.1(5) . . ?
N2 C3 C2 115.7(4) . . ?
C4 C3 C2 118.1(5) . . ?
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 121.9(3) . . ?
C10 C5 N1 121.1(3) . . ?
C6 C5 N1 116.7(3) . . ?
C7 C6 C5 116.8(3) . . ?
C7 C6 C12 122.4(3) . . ?
C5 C6 C12 120.8(3) . . ?
C6 C7 C8 122.6(4) . . ?
C6 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C9 C8 C7 118.8(4) . . ?
C9 C8 C11 120.5(4) . . ?
C7 C8 C11 120.7(4) . . ?
C8 C9 C10 121.3(4) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C5 118.5(3) . . ?
C9 C10 C29 119.8(4) . . ?
C5 C10 C29 121.7(4) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C21 C12 C13 111.5(3) . . ?
C21 C12 C6 111.9(3) . . ?
C13 C12 C6 113.4(3) . . ?
C21 C12 H12 106.5 . . ?
C13 C12 H12 106.5 . . ?
C6 C12 H12 106.5 . . ?
C14 C13 C18 119.0(4) . . ?
C14 C13 C12 122.2(4) . . ?
C18 C13 C12 118.8(4) . . ?
C13 C14 C15 121.0(4) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 117.9(4) . . ?
C16 C15 C19 121.9(4) . . ?
C14 C15 C19 120.2(5) . . ?
C15 C16 C17 122.9(4) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C18 C17 C16 118.1(4) . . ?
C18 C17 C20 121.0(5) . . ?
C16 C17 C20 120.8(4) . . ?
C17 C18 C13 121.1(4) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 118.7(4) . . ?
C22 C21 C12 121.5(4) . . ?
C26 C21 C12 119.7(4) . . ?
C21 C22 C23 122.5(5) . . ?
C21 C22 H22 118.7 . . ?
C23 C22 H22 118.7 . . ?
C24 C23 C22 116.5(5) . . ?
C24 C23 C27 122.4(5) . . ?
C22 C23 C27 121.0(5) . . ?
C25 C24 C23 122.9(5) . . ?
C25 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C24 C25 C26 119.0(5) . . ?
C24 C25 C28 122.0(5) . . ?
C26 C25 C28 119.0(6) . . ?
C25 C26 C21 120.3(5) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C38 C29 C30 111.7(3) . . ?
C38 C29 C10 112.5(3) . . ?
C30 C29 C10 112.0(3) . . ?
C38 C29 H29 106.7 . . ?
C30 C29 H29 106.7 . . ?
C10 C29 H29 106.7 . . ?
C31 C30 C35 117.6(4) . . ?
C31 C30 C29 118.0(4) . . ?
C35 C30 C29 124.3(4) . . ?
C32 C31 C30 122.2(5) . . ?
C32 C31 H31 118.9 . . ?
C30 C31 H31 118.9 . . ?
C33 C32 C31 118.2(5) . . ?
C33 C32 C36 120.7(5) . . ?
C31 C32 C36 121.1(6) . . ?
C32 C33 C34 122.2(5) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C33 C34 C35 117.4(5) . . ?
C33 C34 C37 121.3(5) . . ?
C35 C34 C37 121.3(5) . . ?
C30 C35 C34 122.4(5) . . ?
C30 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 118.8(4) . . ?
C39 C38 C29 122.7(4) . . ?
C43 C38 C29 118.4(4) . . ?
C38 C39 C40 122.6(4) . . ?
C38 C39 H39 118.7 . . ?
C40 C39 H39 118.7 . . ?
C41 C40 C39 116.9(4) . . ?
C41 C40 C44 121.3(4) . . ?
C39 C40 C44 121.8(4) . . ?
C40 C41 C42 122.6(4) . . ?
C40 C41 H41 118.7 . . ?
C42 C41 H41 118.7 . . ?
C41 C42 C43 118.9(4) . . ?
C41 C42 C45 122.5(4) . . ?
C43 C42 C45 118.7(4) . . ?
C38 C43 C42 120.2(4) . . ?
C38 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N2 C46 C47 109.0(5) . . ?
N2 C46 H46A 109.9 . . ?
C47 C46 H46A 109.9 . . ?
N2 C46 H46B 109.9 . . ?
C47 C46 H46B 109.9 . . ?
H46A C46 H46B 108.3 . . ?
C48 C47 C46 118.1(7) . . ?
C48 C47 H47A 107.8 . . ?
C46 C47 H47A 107.8 . . ?
C48 C47 H47B 107.8 . . ?
C46 C47 H47B 107.8 . . ?
H47A C47 H47B 107.1 . . ?
C47 C48 C49 109.4(9) . . ?
C47 C48 H48A 109.8 . . ?
C49 C48 H48A 109.8 . . ?
C47 C48 H48B 109.8 . . ?
C49 C48 H48B 109.8 . . ?
H48A C48 H48B 108.2 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Pd2 C50 H50A 109.5 . . ?
Pd2 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Pd2 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Pd2 C50' H50D 109.5 . . ?
Pd2 C50' H50E 109.5 . . ?
H50D C50' H50E 109.5 . . ?
Pd2 C50' H50F 109.5 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 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
Pd2 N1 2.068(3) . ?
Pd2 N2 2.095(4) . ?
Pd2 C50 2.103(14) . ?
Pd2 Cl1' 2.207(9) . ?
Pd2 C50' 2.21(3) . ?
Pd2 Cl1 2.338(2) . ?
N1 C2 1.307(5) . ?
N1 C5 1.459(5) . ?
N2 C3 1.303(6) . ?
N2 C46 1.496(6) . ?
C1 C2 1.508(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.511(6) . ?
C3 C4 1.510(7) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C10 1.417(5) . ?
C5 C6 1.418(5) . ?
C6 C7 1.407(6) . ?
C6 C12 1.563(5) . ?
C7 C8 1.407(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.396(5) . ?
C8 C11 1.519(6) . ?
C9 C10 1.407(6) . ?
C9 H9 0.9300 . ?
C10 C29 1.558(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C21 1.535(6) . ?
C12 C13 1.555(5) . ?
C12 H12 0.9800 . ?
C13 C14 1.408(6) . ?
C13 C18 1.409(6) . ?
C14 C15 1.411(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.374(7) . ?
C15 C19 1.528(7) . ?
C16 C17 1.420(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.384(6) . ?
C17 C20 1.509(7) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.393(7) . ?
C21 C26 1.418(6) . ?
C22 C23 1.420(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.407(9) . ?
C23 C27 1.506(8) . ?
C24 C25 1.389(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.410(7) . ?
C25 C28 1.530(8) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C38 1.538(6) . ?
C29 C30 1.549(6) . ?
C29 H29 0.9800 . ?
C30 C31 1.409(6) . ?
C30 C35 1.409(6) . ?
C31 C32 1.408(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.406(9) . ?
C32 C36 1.518(8) . ?
C33 C34 1.408(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.420(7) . ?
C34 C37 1.533(9) . ?
C35 H35 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.398(6) . ?
C38 C43 1.401(6) . ?
C39 C40 1.410(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.392(7) . ?
C40 C44 1.511(7) . ?
C41 C42 1.397(7) . ?
C41 H41 0.9300 . ?
C42 C43 1.414(6) . ?
C42 C45 1.516(6) . ?
C43 H43 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.568(7) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.481(8) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.495(8) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C50' H50D 0.9600 . ?
C50' H50E 0.9600 . ?
C50' H50F 0.9600 . ?
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
N2 Pd2 N1 C2 3.7(3) . . . . ?
C50 Pd2 N1 C2 -172.0(5) . . . . ?
Cl1' Pd2 N1 C2 -177.9(3) . . . . ?
C50' Pd2 N1 C2 9(4) . . . . ?
Cl1 Pd2 N1 C2 -35.7(14) . . . . ?
N2 Pd2 N1 C5 -175.0(3) . . . . ?
C50 Pd2 N1 C5 9.3(5) . . . . ?
Cl1' Pd2 N1 C5 3.4(3) . . . . ?
C50' Pd2 N1 C5 -170(4) . . . . ?
Cl1 Pd2 N1 C5 145.7(11) . . . . ?
N1 Pd2 N2 C3 -3.9(3) . . . . ?
C50 Pd2 N2 C3 54(4) . . . . ?
Cl1' Pd2 N2 C3 -17(2) . . . . ?
C50' Pd2 N2 C3 177.5(10) . . . . ?
Cl1 Pd2 N2 C3 173.0(3) . . . . ?
N1 Pd2 N2 C46 174.1(4) . . . . ?
C50 Pd2 N2 C46 -128(3) . . . . ?
Cl1' Pd2 N2 C46 161.1(18) . . . . ?
C50' Pd2 N2 C46 -4.5(10) . . . . ?
Cl1 Pd2 N2 C46 -9.0(4) . . . . ?
C5 N1 C2 C1 -2.2(6) . . . . ?
Pd2 N1 C2 C1 179.1(3) . . . . ?
C5 N1 C2 C3 175.8(3) . . . . ?
Pd2 N1 C2 C3 -2.9(5) . . . . ?
C46 N2 C3 C4 3.2(8) . . . . ?
Pd2 N2 C3 C4 -178.8(5) . . . . ?
C46 N2 C3 C2 -174.5(4) . . . . ?
Pd2 N2 C3 C2 3.5(5) . . . . ?
N1 C2 C3 N2 -0.5(6) . . . . ?
C1 C2 C3 N2 177.6(4) . . . . ?
N1 C2 C3 C4 -178.3(4) . . . . ?
C1 C2 C3 C4 -0.3(7) . . . . ?
C2 N1 C5 C10 90.8(5) . . . . ?
Pd2 N1 C5 C10 -90.5(4) . . . . ?
C2 N1 C5 C6 -95.5(4) . . . . ?
Pd2 N1 C5 C6 83.1(4) . . . . ?
C10 C5 C6 C7 -3.3(5) . . . . ?
N1 C5 C6 C7 -176.9(3) . . . . ?
C10 C5 C6 C12 175.0(3) . . . . ?
N1 C5 C6 C12 1.4(5) . . . . ?
C5 C6 C7 C8 1.9(6) . . . . ?
C12 C6 C7 C8 -176.4(4) . . . . ?
C6 C7 C8 C9 0.3(6) . . . . ?
C6 C7 C8 C11 178.3(4) . . . . ?
C7 C8 C9 C10 -1.2(6) . . . . ?
C11 C8 C9 C10 -179.3(4) . . . . ?
C8 C9 C10 C5 -0.1(6) . . . . ?
C8 C9 C10 C29 177.4(3) . . . . ?
C6 C5 C10 C9 2.5(5) . . . . ?
N1 C5 C10 C9 175.8(3) . . . . ?
C6 C5 C10 C29 -175.0(3) . . . . ?
N1 C5 C10 C29 -1.7(5) . . . . ?
C7 C6 C12 C21 -103.5(4) . . . . ?
C5 C6 C12 C21 78.3(5) . . . . ?
C7 C6 C12 C13 23.8(5) . . . . ?
C5 C6 C12 C13 -154.4(4) . . . . ?
C21 C12 C13 C14 5.3(6) . . . . ?
C6 C12 C13 C14 -122.2(4) . . . . ?
C21 C12 C13 C18 -174.8(4) . . . . ?
C6 C12 C13 C18 57.7(5) . . . . ?
C18 C13 C14 C15 1.0(7) . . . . ?
C12 C13 C14 C15 -179.1(4) . . . . ?
C13 C14 C15 C16 0.5(7) . . . . ?
C13 C14 C15 C19 179.8(5) . . . . ?
C14 C15 C16 C17 -1.3(8) . . . . ?
C19 C15 C16 C17 179.4(5) . . . . ?
C15 C16 C17 C18 0.6(7) . . . . ?
C15 C16 C17 C20 -177.7(5) . . . . ?
C16 C17 C18 C13 0.9(7) . . . . ?
C20 C17 C18 C13 179.3(5) . . . . ?
C14 C13 C18 C17 -1.7(7) . . . . ?
C12 C13 C18 C17 178.4(4) . . . . ?
C13 C12 C21 C22 -76.0(5) . . . . ?
C6 C12 C21 C22 52.3(5) . . . . ?
C13 C12 C21 C26 100.2(5) . . . . ?
C6 C12 C21 C26 -131.5(4) . . . . ?
C26 C21 C22 C23 0.0(6) . . . . ?
C12 C21 C22 C23 176.2(4) . . . . ?
C21 C22 C23 C24 -0.5(7) . . . . ?
C21 C22 C23 C27 179.6(5) . . . . ?
C22 C23 C24 C25 1.1(8) . . . . ?
C27 C23 C24 C25 -179.0(5) . . . . ?
C23 C24 C25 C26 -1.1(8) . . . . ?
C23 C24 C25 C28 -179.3(5) . . . . ?
C24 C25 C26 C21 0.5(7) . . . . ?
C28 C25 C26 C21 178.7(5) . . . . ?
C22 C21 C26 C25 0.1(7) . . . . ?
C12 C21 C26 C25 -176.3(4) . . . . ?
C9 C10 C29 C38 95.3(4) . . . . ?
C5 C10 C29 C38 -87.3(4) . . . . ?
C9 C10 C29 C30 -31.6(5) . . . . ?
C5 C10 C29 C30 145.9(4) . . . . ?
C38 C29 C30 C31 162.2(4) . . . . ?
C10 C29 C30 C31 -70.5(5) . . . . ?
C38 C29 C30 C35 -20.7(6) . . . . ?
C10 C29 C30 C35 106.6(5) . . . . ?
C35 C30 C31 C32 -0.1(7) . . . . ?
C29 C30 C31 C32 177.2(4) . . . . ?
C30 C31 C32 C33 -0.1(8) . . . . ?
C30 C31 C32 C36 178.0(5) . . . . ?
C31 C32 C33 C34 0.0(9) . . . . ?
C36 C32 C33 C34 -178.1(7) . . . . ?
C32 C33 C34 C35 0.3(10) . . . . ?
C32 C33 C34 C37 179.4(7) . . . . ?
C31 C30 C35 C34 0.4(7) . . . . ?
C29 C30 C35 C34 -176.7(5) . . . . ?
C33 C34 C35 C30 -0.5(9) . . . . ?
C37 C34 C35 C30 -179.6(6) . . . . ?
C30 C29 C38 C39 81.1(5) . . . . ?
C10 C29 C38 C39 -45.9(5) . . . . ?
C30 C29 C38 C43 -94.4(5) . . . . ?
C10 C29 C38 C43 138.6(4) . . . . ?
C43 C38 C39 C40 -1.0(6) . . . . ?
C29 C38 C39 C40 -176.5(4) . . . . ?
C38 C39 C40 C41 2.1(7) . . . . ?
C38 C39 C40 C44 179.4(4) . . . . ?
C39 C40 C41 C42 -1.8(7) . . . . ?
C44 C40 C41 C42 -179.2(5) . . . . ?
C40 C41 C42 C43 0.5(7) . . . . ?
C40 C41 C42 C45 -179.9(5) . . . . ?
C39 C38 C43 C42 -0.4(6) . . . . ?
C29 C38 C43 C42 175.3(4) . . . . ?
C41 C42 C43 C38 0.7(6) . . . . ?
C45 C42 C43 C38 -178.9(4) . . . . ?
C3 N2 C46 C47 94.4(7) . . . . ?
Pd2 N2 C46 C47 -83.5(7) . . . . ?
N2 C46 C47 C48 -173.7(10) . . . . ?
C46 C47 C48 C49 176.3(11) . . . . ?
