#------------------------------------------------------------------------------
#$Date: 2015-08-05 21:19:17 +0300 (Wed, 05 Aug 2015) $
#$Revision: 152814 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/34/4343490.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_4343490
loop_
_publ_author_name
'Barnett, Brandon R.'
'Labios, Liezel A.'
'Moore, Curtis E.'
'England, Jason'
'Rheingold, Arnold L.'
'Wieghardt, Karl'
'Figueroa, Joshua S.'
_publ_section_title
;
 Solution Dynamics of Redox Noninnocent Nitrosoarene Ligands: Mapping the
 Electronic Criteria for the Formation of Persistent Metal-Coordinated
 Nitroxide Radicals.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7110
_journal_page_last               7121
_journal_paper_doi               10.1021/acs.inorgchem.5b01252
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C76 H82 N6 O2 Pd, 3(C4 H10 O)'
_chemical_formula_sum            'C88 H112 N6 O5 Pd'
_chemical_formula_weight         1440.30
_chemical_name_common            Pd(k1-N-p-CNC6H4NO)2(CNArDipp2)2
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-04-08
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 112.810(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.7020(14)
_cell_length_b                   16.9580(15)
_cell_length_c                   16.2845(15)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      2.67
_cell_volume                     3742.5(6)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27772
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.532
_diffrn_reflns_theta_min         1.587
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0409 before and 0.0376 after correction.
The Ratio of minimum to maximum transmission is 0.9572.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0891P)²+2.6714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1542
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5555
_reflns_number_total             6947
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b01252_si_002.cif
_cod_data_source_block           jfig704_0m_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4343481--4343500.cif.
;
_cod_database_code               4343490
_shelxl_version_number           2014/6
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14), C17(H17), C26(H26), C29(H29)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C22(H22), C23(H23),
 C24(H24), C33(H33), C34(H34), C36(H36), C37(H37)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.3880(2) 0.42375(17) 0.4506(2) 0.0198(6) Uani 1 1 d . . .
C2 C 0.2474(2) 0.32586(17) 0.38061(19) 0.0173(6) Uani 1 1 d . . .
C3 C 0.2659(2) 0.25999(17) 0.33781(19) 0.0170(6) Uani 1 1 d . . .
C4 C 0.1883(2) 0.20768(17) 0.29852(19) 0.0192(6) Uani 1 1 d . . .
H4 H 0.1982 0.1619 0.2695 0.023 Uiso 1 1 calc R . .
C5 C 0.0975(2) 0.22142(18) 0.3012(2) 0.0207(7) Uani 1 1 d . . .
H5 H 0.0450 0.1854 0.2734 0.025 Uiso 1 1 calc R . .
C6 C 0.0817(2) 0.28746(18) 0.3441(2) 0.0200(6) Uani 1 1 d . . .
H6 H 0.0184 0.2962 0.3453 0.024 Uiso 1 1 calc R . .
C7 C 0.1570(2) 0.34100(16) 0.38541(19) 0.0176(6) Uani 1 1 d . . .
C8 C 0.1410(2) 0.41267(17) 0.4311(2) 0.0186(6) Uani 1 1 d . . .
C9 C 0.1111(2) 0.48285(18) 0.3828(2) 0.0234(7) Uani 1 1 d . . .
C10 C 0.0944(2) 0.54898(19) 0.4263(2) 0.0286(8) Uani 1 1 d . . .
H10 H 0.0741 0.5971 0.3947 0.034 Uiso 1 1 calc R . .
C11 C 0.1070(2) 0.5451(2) 0.5140(2) 0.0299(8) Uani 1 1 d . . .
H11 H 0.0945 0.5903 0.5424 0.036 Uiso 1 1 calc R . .
C12 C 0.1377(2) 0.4760(2) 0.5615(2) 0.0276(7) Uani 1 1 d . . .
H12 H 0.1469 0.4745 0.6225 0.033 Uiso 1 1 calc R . .
C13 C 0.1552(2) 0.40877(18) 0.5214(2) 0.0225(7) Uani 1 1 d . . .
C14 C 0.0958(3) 0.48830(19) 0.2854(2) 0.0309(8) Uani 1 1 d . . .
H14 H 0.1120 0.4358 0.2667 0.037 Uiso 1 1 calc R . .
C15 C 0.1638(3) 0.5494(2) 0.2704(3) 0.0375(9) Uani 1 1 d . . .
H15A H 0.1469 0.6019 0.2853 0.056 Uiso 1 1 calc GR . .
H15B H 0.1558 0.5484 0.2078 0.056 Uiso 1 1 calc GR . .
H15C H 0.2324 0.5371 0.3085 0.056 Uiso 1 1 calc GR . .
C16 C -0.0124(3) 0.5067(2) 0.2280(3) 0.0413(10) Uani 1 1 d . . .
H16A H -0.0309 0.5567 0.2472 0.062 Uiso 1 1 calc GR . .
H16B H -0.0544 0.4643 0.2347 0.062 Uiso 1 1 calc GR . .
H16C H -0.0210 0.5106 0.1654 0.062 Uiso 1 1 calc GR . .
C17 C 0.1905(2) 0.3335(2) 0.5749(2) 0.0264(7) Uani 1 1 d . . .
H17 H 0.1883 0.2904 0.5322 0.032 Uiso 1 1 calc R . .
C18 C 0.2980(3) 0.3421(3) 0.6410(3) 0.0432(10) Uani 1 1 d . . .
H18A H 0.3389 0.3591 0.6090 0.065 Uiso 1 1 calc GR . .
H18B H 0.3219 0.2912 0.6698 0.065 Uiso 1 1 calc GR . .
H18C H 0.3016 0.3814 0.6863 0.065 Uiso 1 1 calc GR . .
C19 C 0.1246(3) 0.3092(2) 0.6228(3) 0.0366(9) Uani 1 1 d . . .
H19A H 0.1286 0.3489 0.6678 0.055 Uiso 1 1 calc GR . .
H19B H 0.1465 0.2581 0.6519 0.055 Uiso 1 1 calc GR . .
H19C H 0.0563 0.3049 0.5797 0.055 Uiso 1 1 calc GR . .
C20 C 0.3647(2) 0.24693(17) 0.3340(2) 0.0199(7) Uani 1 1 d . . .
C21 C 0.4396(2) 0.21199(19) 0.4063(2) 0.0271(7) Uani 1 1 d . . .
C22 C 0.5292(3) 0.1973(2) 0.3997(3) 0.0369(9) Uani 1 1 d . . .
H22 H 0.5803 0.1719 0.4475 0.044 Uiso 1 1 calc R . .
C23 C 0.5451(3) 0.2189(2) 0.3249(3) 0.0354(9) Uani 1 1 d . . .
H23 H 0.6075 0.2092 0.3220 0.042 Uiso 1 1 calc R . .
C24 C 0.4713(3) 0.2547(2) 0.2541(2) 0.0312(8) Uani 1 1 d . . .
H24 H 0.4835 0.2698 0.2031 0.037 Uiso 1 1 calc R . .
C25 C 0.3797(2) 0.26858(19) 0.2568(2) 0.0232(7) Uani 1 1 d . . .
C26 C 0.2981(3) 0.3044(2) 0.1765(2) 0.0308(8) Uani 1 1 d . . .
H26 H 0.2359 0.3010 0.1875 0.037 Uiso 1 1 calc R . .
C27 C 0.3163(4) 0.3904(3) 0.1650(4) 0.086(2) Uani 1 1 d . . .
H27A H 0.2608 0.4117 0.1139 0.129 Uiso 1 1 calc GR . .
H27B H 0.3773 0.3960 0.1545 0.129 Uiso 1 1 calc GR . .
H27C H 0.3225 0.4194 0.2189 0.129 Uiso 1 1 calc GR . .
C28 C 0.2820(4) 0.2564(3) 0.0925(3) 0.0705(16) Uani 1 1 d . . .
H28A H 0.3432 0.2555 0.0818 0.106 Uiso 1 1 calc GR . .
H28B H 0.2294 0.2807 0.0415 0.106 Uiso 1 1 calc GR . .
H28C H 0.2632 0.2024 0.1004 0.106 Uiso 1 1 calc GR . .
C29 C 0.4235(3) 0.1874(2) 0.4895(2) 0.0352(9) Uani 1 1 d . . .
H29 H 0.3608 0.2125 0.4863 0.042 Uiso 1 1 calc R . .
C30 C 0.5050(4) 0.2156(4) 0.5750(3) 0.0723(17) Uani 1 1 d . . .
H30A H 0.5658 0.1864 0.5846 0.108 Uiso 1 1 calc GR . .
H30B H 0.4853 0.2066 0.6252 0.108 Uiso 1 1 calc GR . .
H30C H 0.5163 0.2721 0.5702 0.108 Uiso 1 1 calc GR . .
C31 C 0.4094(5) 0.0984(3) 0.4906(3) 0.0778(18) Uani 1 1 d . . .
H31A H 0.4701 0.0717 0.4949 0.117 Uiso 1 1 calc GR . .
H31B H 0.3550 0.0822 0.4356 0.117 Uiso 1 1 calc GR . .
H31C H 0.3937 0.0841 0.5420 0.117 Uiso 1 1 calc GR . .
C32 C 0.4465(2) 0.52409(19) 0.6583(2) 0.0257(7) Uani 1 1 d . . .
C33 C 0.3812(2) 0.5809(2) 0.6057(2) 0.0300(8) Uani 1 1 d . . .
H33 H 0.3817 0.5942 0.5491 0.036 Uiso 1 1 calc R . .
C34 C 0.3165(3) 0.6176(2) 0.6351(3) 0.0373(9) Uani 1 1 d . . .
H34 H 0.2723 0.6565 0.5993 0.045 Uiso 1 1 calc R . .
C35 C 0.3160(3) 0.5979(2) 0.7170(3) 0.0402(10) Uani 1 1 d . . .
C36 C 0.3831(3) 0.5434(3) 0.7715(3) 0.0421(10) Uani 1 1 d . . .
H36 H 0.3834 0.5317 0.8286 0.050 Uiso 1 1 calc R . .
C37 C 0.4488(3) 0.5066(2) 0.7433(3) 0.0350(9) Uani 1 1 d . . .
H37 H 0.4951 0.4697 0.7807 0.042 Uiso 1 1 calc R . .
C38 C 0.2403(3) 0.6305(2) 0.7428(3) 0.0488(11) Uani 1 1 d . . .
N1 N 0.32476(18) 0.38014(14) 0.42002(16) 0.0172(5) Uani 1 1 d . . .
N2 N 0.5068(2) 0.48422(15) 0.62483(19) 0.0228(6) Uani 1 1 d . . .
N3 N 0.1787(3) 0.6550(2) 0.7608(3) 0.0692(13) Uani 1 1 d . . .
O1 O 0.56756(18) 0.43294(14) 0.67287(16) 0.0345(6) Uani 1 1 d . . .
Pd1 Pd 0.5000 0.5000 0.5000 0.01706(13) Uani 1 2 d S T P
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'
O O 0.0106 0.0060 '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
N1 C1 Pd1 177.8(3) . .
C3 C2 N1 118.1(3) . .
C7 C2 C3 123.5(3) . .
C7 C2 N1 118.4(3) . .
C2 C3 C20 121.3(3) . .
C4 C3 C2 117.1(3) . .
C4 C3 C20 121.6(3) . .
C3 C4 H4 119.6 . .
C5 C4 C3 120.8(3) . .
C5 C4 H4 119.6 . .
C4 C5 H5 119.7 . .
C4 C5 C6 120.5(3) . .
C6 C5 H5 119.7 . .
C5 C6 H6 119.5 . .
C5 C6 C7 121.0(3) . .
C7 C6 H6 119.5 . .
C2 C7 C6 117.0(3) . .
C2 C7 C8 121.3(3) . .
C6 C7 C8 121.7(3) . .
C9 C8 C7 119.2(3) . .
C9 C8 C13 121.0(3) . .
C13 C8 C7 119.8(3) . .
C8 C9 C14 121.8(3) . .
C10 C9 C8 118.4(3) . .
C10 C9 C14 119.8(3) . .
C9 C10 H10 119.7 . .
C11 C10 C9 120.7(3) . .
C11 C10 H10 119.7 . .
C10 C11 H11 119.7 . .
C10 C11 C12 120.6(3) . .
C12 C11 H11 119.7 . .
C11 C12 H12 119.6 . .
C11 C12 C13 120.9(3) . .
C13 C12 H12 119.6 . .
C8 C13 C17 121.2(3) . .
C12 C13 C8 118.4(3) . .
C12 C13 C17 120.4(3) . .
C9 C14 H14 108.0 . .
C9 C14 C15 111.6(3) . .
C9 C14 C16 110.4(3) . .
C15 C14 H14 108.0 . .
C15 C14 C16 110.8(3) . .
C16 C14 H14 108.0 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C13 C17 H17 107.7 . .
C13 C17 C18 110.6(3) . .
C18 C17 H17 107.7 . .
C19 C17 C13 112.3(3) . .
C19 C17 H17 107.7 . .
C19 C17 C18 110.7(3) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 C20 C3 119.4(3) . .
C21 C20 C25 121.3(3) . .
C25 C20 C3 119.3(3) . .
C20 C21 C29 121.6(3) . .
C22 C21 C20 118.3(3) . .
C22 C21 C29 120.0(3) . .
C21 C22 H22 119.5 . .
C23 C22 C21 120.9(3) . .
C23 C22 H22 119.5 . .
C22 C23 H23 119.7 . .
C22 C23 C24 120.5(3) . .
C24 C23 H23 119.7 . .
C23 C24 H24 119.7 . .
C23 C24 C25 120.5(3) . .
C25 C24 H24 119.7 . .
C20 C25 C26 122.0(3) . .
C24 C25 C20 118.3(3) . .
C24 C25 C26 119.6(3) . .
C25 C26 H26 107.2 . .
C25 C26 C28 110.8(3) . .
C27 C26 C25 112.1(3) . .
C27 C26 H26 107.2 . .
C27 C26 C28 112.1(4) . .
C28 C26 H26 107.2 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C21 C29 H29 107.2 . .
C21 C29 C31 110.6(3) . .
C30 C29 C21 113.0(4) . .
C30 C29 H29 107.2 . .
C30 C29 C31 111.4(4) . .
C31 C29 H29 107.2 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C33 C32 C37 120.0(3) . .
N2 C32 C33 119.3(3) . .
N2 C32 C37 120.7(3) . .
C32 C33 H33 119.8 . .
C34 C33 C32 120.3(4) . .
C34 C33 H33 119.8 . .
C33 C34 H34 120.2 . .
C33 C34 C35 119.5(4) . .
C35 C34 H34 120.2 . .
C34 C35 C36 120.7(4) . .
C34 C35 C38 118.8(4) . .
C36 C35 C38 120.4(4) . .
C35 C36 H36 119.7 . .
C37 C36 C35 120.5(4) . .
C37 C36 H36 119.7 . .
C32 C37 H37 120.6 . .
C36 C37 C32 118.9(4) . .
C36 C37 H37 120.6 . .
N3 C38 C35 177.9(5) . .
C1 N1 C2 178.6(3) . .
C32 N2 Pd1 123.0(2) . .
O1 N2 C32 119.7(3) . .
O1 N2 Pd1 117.3(2) . .
C1 Pd1 C1 180.00(13) 3_666 .
C1 Pd1 N2 91.78(12) . .
C1 Pd1 N2 88.22(12) . 3_666
C1 Pd1 N2 91.78(12) 3_666 3_666
C1 Pd1 N2 88.22(12) 3_666 .
N2 Pd1 N2 180.0 . 3_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.140(4) .
C1 Pd1 2.001(3) .
C2 C3 1.398(4) .
C2 C7 1.386(4) .
C2 N1 1.409(4) .
C3 C4 1.390(4) .
C3 C20 1.494(4) .
C4 H4 0.9500 .
C4 C5 1.372(4) .
C5 H5 0.9500 .
C5 C6 1.387(4) .
C6 H6 0.9500 .
C6 C7 1.387(4) .
C7 C8 1.491(4) .
C8 C9 1.400(4) .
C8 C13 1.404(4) .
C9 C10 1.398(5) .
C9 C14 1.517(5) .
C10 H10 0.9500 .
C10 C11 1.367(5) .
C11 H11 0.9500 .
C11 C12 1.380(5) .
C12 H12 0.9500 .
C12 C13 1.386(5) .
C13 C17 1.519(4) .
C14 H14 1.0000 .
C14 C15 1.523(5) .
C14 C16 1.532(5) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17 1.0000 .
C17 C18 1.536(5) .
C17 C19 1.517(5) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.394(4) .
C20 C25 1.408(4) .
C21 C22 1.385(5) .
C21 C29 1.520(5) .
C22 H22 0.9500 .
C22 C23 1.377(6) .
C23 H23 0.9500 .
C23 C24 1.380(5) .
C24 H24 0.9500 .
C24 C25 1.386(5) .
C25 C26 1.516(5) .
C26 H26 1.0000 .
C26 C27 1.508(6) .
C26 C28 1.528(6) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29 1.0000 .
C29 C30 1.520(5) .
C29 C31 1.523(6) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.395(5) .
C32 C37 1.404(5) .
C32 N2 1.383(5) .
C33 H33 0.9500 .
C33 C34 1.371(5) .
C34 H34 0.9500 .
C34 C35 1.378(6) .
C35 C36 1.391(6) .
C35 C38 1.442(6) .
C36 H36 0.9500 .
C36 C37 1.370(6) .
C37 H37 0.9500 .
C38 N3 1.134(5) .
N2 O1 1.275(3) .
N2 Pd1 2.014(3) .
Pd1 C1 2.001(3) 3_666
Pd1 N2 2.014(3) 3_666
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
C2 C3 C4 C5 0.8(4)
C2 C3 C20 C21 82.8(4)
C2 C3 C20 C25 -98.6(3)
C2 C7 C8 C9 87.8(4)
C2 C7 C8 C13 -92.8(4)
C3 C2 C7 C6 -0.7(4)
C3 C2 C7 C8 -179.3(3)
C3 C4 C5 C6 -0.7(4)
C3 C20 C21 C22 177.2(3)
C3 C20 C21 C29 -0.5(5)
C3 C20 C25 C24 -178.9(3)
C3 C20 C25 C26 -0.5(4)
C4 C3 C20 C21 -97.7(3)
C4 C3 C20 C25 81.0(4)
C4 C5 C6 C7 -0.1(4)
C5 C6 C7 C2 0.8(4)
C5 C6 C7 C8 179.4(3)
C6 C7 C8 C9 -90.7(4)
C6 C7 C8 C13 88.7(4)
C7 C2 C3 C4 -0.1(4)
C7 C2 C3 C20 179.5(3)
C7 C8 C9 C10 178.6(3)
C7 C8 C9 C14 -0.9(5)
C7 C8 C13 C12 -178.6(3)
C7 C8 C13 C17 2.4(4)
C8 C9 C10 C11 0.0(5)
C8 C9 C14 C15 -119.7(3)
C8 C9 C14 C16 116.7(3)
C8 C13 C17 C18 107.6(3)
C8 C13 C17 C19 -128.2(3)
C9 C8 C13 C12 0.8(4)
C9 C8 C13 C17 -178.2(3)
C9 C10 C11 C12 0.8(5)
C10 C9 C14 C15 60.9(4)
C10 C9 C14 C16 -62.8(4)
C10 C11 C12 C13 -0.8(5)
C11 C12 C13 C8 0.0(5)
C11 C12 C13 C17 179.0(3)
C12 C13 C17 C18 -71.4(4)
C12 C13 C17 C19 52.8(4)
C13 C8 C9 C10 -0.8(5)
C13 C8 C9 C14 179.7(3)
C14 C9 C10 C11 179.5(3)
C20 C3 C4 C5 -178.8(3)
C20 C21 C22 C23 2.1(5)
C20 C21 C29 C30 -131.4(4)
C20 C21 C29 C31 103.0(4)
C20 C25 C26 C27 109.4(4)
C20 C25 C26 C28 -124.5(4)
C21 C20 C25 C24 -0.3(5)
C21 C20 C25 C26 178.1(3)
C21 C22 C23 C24 -1.1(5)
C22 C21 C29 C30 51.0(5)
C22 C21 C29 C31 -74.6(5)
C22 C23 C24 C25 -0.7(5)
C23 C24 C25 C20 1.3(5)
C23 C24 C25 C26 -177.1(3)
C24 C25 C26 C27 -72.2(5)
C24 C25 C26 C28 53.9(5)
C25 C20 C21 C22 -1.4(5)
C25 C20 C21 C29 -179.1(3)
C29 C21 C22 C23 179.8(3)
C32 C33 C34 C35 -0.3(5)
C33 C32 C37 C36 2.9(5)
C33 C32 N2 O1 179.1(3)
C33 C32 N2 Pd1 -3.4(4)
C33 C34 C35 C36 2.6(5)
C33 C34 C35 C38 -173.2(3)
C34 C35 C36 C37 -2.2(6)
C35 C36 C37 C32 -0.6(6)
C37 C32 C33 C34 -2.5(5)
C37 C32 N2 O1 -2.5(5)
C37 C32 N2 Pd1 175.0(2)
C38 C35 C36 C37 173.5(4)
N1 C2 C3 C4 -179.3(3)
N1 C2 C3 C20 0.3(4)
N1 C2 C7 C6 178.5(3)
N1 C2 C7 C8 -0.1(4)
N2 C32 C33 C34 175.9(3)
N2 C32 C37 C36 -175.5(3)
