#------------------------------------------------------------------------------
#$Date: 2015-08-05 21:19:17 +0300 (Wed, 05 Aug 2015) $
#$Revision: 152814 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/34/4343484.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_4343484
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         'C74 H82 Br2 N4 O2 Pd, 2(C4 H10 O)'
_chemical_formula_sum            'C82 H102 Br2 N4 O4 Pd'
_chemical_formula_weight         1473.89
_chemical_name_common            Pd(k1-N-p-BrArNO)2(CNArDipp2)2
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 114.0900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.1466(14)
_cell_length_b                   17.5910(18)
_cell_length_c                   17.0139(18)
_cell_measurement_temperature    100(2)
_cell_volume                     3865.2(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_laue_measured_fraction_full 0.995
_diffrn_reflns_laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36558
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.691
_diffrn_reflns_theta_min         1.577
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.323
_exptl_absorpt_correction_T_max  0.8790
_exptl_absorpt_correction_T_min  0.7685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         7289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0422
_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)+(0.0605P)²+4.1635P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1237
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5391
_reflns_number_total             7289
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b01252_si_002.cif
_cod_data_source_block           jfig384
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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               4343484
_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.
;
_shelx_estimated_absorpt_t_min   0.769
_shelx_estimated_absorpt_t_max   0.879
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Br1 Br -0.01537(4) 0.66415(3) 0.27220(3) 0.07040(18) Uani 1 1 d . . .
C1 C 0.5495(2) 0.58245(18) 0.44497(19) 0.0265(7) Uani 1 1 d . . .
C2 C 0.6171(2) 0.68201(17) 0.37046(18) 0.0248(7) Uani 1 1 d . . .
C3 C 0.5579(2) 0.74671(17) 0.33214(18) 0.0251(7) Uani 1 1 d . . .
C4 C 0.6000(3) 0.79687(18) 0.2914(2) 0.0285(7) Uani 1 1 d . . .
H4 H 0.5631 0.8402 0.2649 0.034 Uiso 1 1 calc R U .
C5 C 0.6955(3) 0.78332(19) 0.2895(2) 0.0302(7) Uani 1 1 d . . .
H5 H 0.7218 0.8172 0.2615 0.036 Uiso 1 1 calc R U .
C6 C 0.7521(3) 0.71931(18) 0.3293(2) 0.0299(7) Uani 1 1 d . . .
H6 H 0.8167 0.7114 0.3286 0.036 Uiso 1 1 calc R U .
C7 C 0.7141(3) 0.66658(18) 0.37043(19) 0.0270(7) Uani 1 1 d . . .
C8 C 0.7742(3) 0.59716(18) 0.4137(2) 0.0287(7) Uani 1 1 d . . .
C9 C 0.8445(3) 0.60130(19) 0.5007(2) 0.0322(7) Uani 1 1 d . . .
C10 C 0.8977(3) 0.5355(2) 0.5400(2) 0.0412(9) Uani 1 1 d . . .
H10 H 0.9435 0.5365 0.5977 0.049 Uiso 1 1 calc R U .
C11 C 0.8827(3) 0.4685(2) 0.4934(3) 0.0438(9) Uani 1 1 d . . .
H11 H 0.9191 0.4251 0.5203 0.053 Uiso 1 1 calc R U .
C12 C 0.8156(3) 0.4651(2) 0.4092(3) 0.0420(9) Uani 1 1 d . . .
H12 H 0.8072 0.4197 0.3791 0.050 Uiso 1 1 calc R U .
C13 C 0.7587(3) 0.5295(2) 0.3668(2) 0.0372(8) Uani 1 1 d . . .
C14 C 0.4561(3) 0.76251(18) 0.3355(2) 0.0278(7) Uani 1 1 d . . .
C15 C 0.3632(3) 0.7470(2) 0.2645(2) 0.0338(8) Uani 1 1 d . . .
C16 C 0.2696(3) 0.7649(2) 0.2688(3) 0.0434(9) Uani 1 1 d . . .
H16 H 0.2076 0.7535 0.2225 0.052 Uiso 1 1 calc R U .
C17 C 0.2681(3) 0.7996(2) 0.3412(3) 0.0498(10) Uani 1 1 d . . .
H17 H 0.2051 0.8121 0.3430 0.060 Uiso 1 1 calc R U .
C18 C 0.3587(3) 0.8155(2) 0.4103(3) 0.0474(10) Uani 1 1 d . . .
H18 H 0.3563 0.8393 0.4583 0.057 Uiso 1 1 calc R U .
C19 C 0.4546(3) 0.7970(2) 0.4103(2) 0.0369(8) Uani 1 1 d . . .
C20 C 0.5537(3) 0.8178(2) 0.4867(2) 0.0453(10) Uani 1 1 d . . .
H20 H 0.6107 0.7929 0.4781 0.054 Uiso 1 1 calc R U .
C21 C 0.5559(4) 0.7888(4) 0.5722(3) 0.0860(18) Uani 1 1 d . . .
H21A H 0.5072 0.8170 0.5867 0.129 Uiso 1 1 calc R U .
H21B H 0.6242 0.7952 0.6166 0.129 Uiso 1 1 calc R U .
H21C H 0.5377 0.7359 0.5668 0.129 Uiso 1 1 calc R U .
C22 C 0.5734(5) 0.9022(3) 0.4897(4) 0.094(2) Uani 1 1 d . . .
H22A H 0.5746 0.9183 0.4362 0.141 Uiso 1 1 calc R U .
H22B H 0.6388 0.9134 0.5360 0.141 Uiso 1 1 calc R U .
H22C H 0.5192 0.9286 0.4988 0.141 Uiso 1 1 calc R U .
C23 C 0.3635(3) 0.7108(2) 0.1829(2) 0.0380(8) Uani 1 1 d . . .
H23 H 0.4335 0.7164 0.1853 0.046 Uiso 1 1 calc R U .
C24 C 0.2901(4) 0.7505(3) 0.1021(3) 0.0741(15) Uani 1 1 d . . .
H24A H 0.2941 0.7270 0.0526 0.111 Uiso 1 1 calc R U .
H24B H 0.3090 0.8031 0.1042 0.111 Uiso 1 1 calc R U .
H24C H 0.2206 0.7466 0.0982 0.111 Uiso 1 1 calc R U .
C25 C 0.3406(5) 0.6266(3) 0.1799(3) 0.0756(15) Uani 1 1 d . . .
H25A H 0.3889 0.6028 0.2314 0.113 Uiso 1 1 calc R U .
H25B H 0.3469 0.6044 0.1307 0.113 Uiso 1 1 calc R U .
H25C H 0.2714 0.6192 0.1756 0.113 Uiso 1 1 calc R U .
C26 C 0.6847(4) 0.5237(2) 0.2726(3) 0.0540(11) Uani 1 1 d . . .
H26 H 0.6522 0.5736 0.2546 0.065 Uiso 1 1 calc R U .
C27 C 0.7411(5) 0.5047(3) 0.2166(3) 0.0777(16) Uani 1 1 d . . .
H27A H 0.7907 0.5438 0.2221 0.117 Uiso 1 1 calc R U .
H27B H 0.6923 0.5012 0.1576 0.117 Uiso 1 1 calc R U .
H27C H 0.7762 0.4569 0.2344 0.117 Uiso 1 1 calc R U .
C28 C 0.5975(4) 0.4655(3) 0.2602(3) 0.0688(14) Uani 1 1 d . . .
H28A H 0.6265 0.4154 0.2727 0.103 Uiso 1 1 calc R U .
H28B H 0.5469 0.4675 0.2017 0.103 Uiso 1 1 calc R U .
H28C H 0.5650 0.4777 0.2983 0.103 Uiso 1 1 calc R U .
C29 C 0.8645(3) 0.6748(2) 0.5510(2) 0.0362(8) Uani 1 1 d . . .
H29 H 0.8251 0.7148 0.5110 0.043 Uiso 1 1 calc R U .
C30 C 0.9787(3) 0.6971(3) 0.5867(3) 0.0625(12) Uani 1 1 d . . .
H30A H 1.0191 0.6600 0.6282 0.094 Uiso 1 1 calc R U .
H30B H 0.9877 0.7460 0.6138 0.094 Uiso 1 1 calc R U .
H30C H 1.0011 0.6993 0.5405 0.094 Uiso 1 1 calc R U .
C31 C 0.8262(4) 0.6711(3) 0.6235(3) 0.0548(11) Uani 1 1 d . . .
H31A H 0.7547 0.6562 0.6000 0.082 Uiso 1 1 calc R U .
H31B H 0.8335 0.7201 0.6500 0.082 Uiso 1 1 calc R U .
H31C H 0.8666 0.6345 0.6658 0.082 Uiso 1 1 calc R U .
C32 C 0.2898(3) 0.52359(19) 0.3568(2) 0.0304(7) Uani 1 1 d . . .
C33 C 0.2047(3) 0.5069(2) 0.2787(2) 0.0365(8) Uani 1 1 d . . .
H33 H 0.2094 0.4671 0.2444 0.044 Uiso 1 1 calc R U .
C34 C 0.1150(3) 0.5488(2) 0.2529(2) 0.0446(9) Uani 1 1 d . . .
H34 H 0.0589 0.5376 0.2017 0.053 Uiso 1 1 calc R U .
C35 C 0.1099(3) 0.6081(2) 0.3045(2) 0.0430(9) Uani 1 1 d . . .
C36 C 0.1928(3) 0.6273(2) 0.3802(2) 0.0407(9) Uani 1 1 d . . .
H36 H 0.1882 0.6681 0.4130 0.049 Uiso 1 1 calc R U .
C37 C 0.2826(3) 0.58486(19) 0.4062(2) 0.0343(8) Uani 1 1 d . . .
H37 H 0.3387 0.5972 0.4570 0.041 Uiso 1 1 calc R U .
C1S C 0.9090(4) 0.4064(3) 0.0476(4) 0.0833(17) Uani 1 1 d . . .
H1SA H 0.9175 0.3957 -0.0050 0.100 Uiso 1 1 calc R U .
H1SB H 0.8411 0.3885 0.0405 0.100 Uiso 1 1 calc R U .
C2S C 0.9897(5) 0.3661(4) 0.1204(4) 0.111(2) Uani 1 1 d . . .
H2SA H 1.0569 0.3808 0.1244 0.166 Uiso 1 1 calc R U .
H2SB H 0.9810 0.3122 0.1112 0.166 Uiso 1 1 calc R U .
H2SC H 0.9836 0.3791 0.1730 0.166 Uiso 1 1 calc R U .
C3S C 0.8405(5) 0.5264(3) -0.0048(4) 0.0885(18) Uani 1 1 d . . .
H3SA H 0.7720 0.5085 -0.0138 0.106 Uiso 1 1 calc R U .
H3SB H 0.8499 0.5183 -0.0576 0.106 Uiso 1 1 calc R U .
C4S C 0.8496(6) 0.6089(3) 0.0164(4) 0.106(2) Uani 1 1 d . . .
H4SA H 0.8427 0.6165 0.0697 0.160 Uiso 1 1 calc R U .
H4SB H 0.7960 0.6363 -0.0288 0.160 Uiso 1 1 calc R U .
H4SC H 0.9161 0.6271 0.0220 0.160 Uiso 1 1 calc R U .
N1 N 0.3780(2) 0.48045(15) 0.38375(18) 0.0301(6) Uani 1 1 d . . .
N2 N 0.5768(2) 0.62914(14) 0.41115(15) 0.0243(6) Uani 1 1 d . . .
O1 O 0.3875(2) 0.42505(15) 0.34102(16) 0.0450(6) Uani 1 1 d . . .
O1S O 0.9160(3) 0.48518(19) 0.0628(2) 0.0727(10) Uani 1 1 d . . .
Pd1 Pd 0.5000 0.5000 0.5000 0.02299(11) Uani 1 2 d S . 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'
Br Br -0.2901 2.4595 '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
N2 C1 Pd1 178.2(3) . .
C7 C2 C3 123.8(3) . .
C7 C2 N2 117.7(3) . .
C3 C2 N2 118.5(3) . .
C4 C3 C2 116.6(3) . .
C4 C3 C14 121.0(3) . .
C2 C3 C14 122.4(3) . .
C5 C4 C3 121.3(3) . .
C5 C4 H4 119.3 . .
C3 C4 H4 119.3 . .
C4 C5 C6 120.1(3) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C5 C6 C7 121.4(3) . .
C5 C6 H6 119.3 . .
C7 C6 H6 119.3 . .
C6 C7 C2 116.7(3) . .
C6 C7 C8 122.1(3) . .
C2 C7 C8 121.2(3) . .
C13 C8 C9 121.4(3) . .
C13 C8 C7 119.2(3) . .
C9 C8 C7 119.3(3) . .
C10 C9 C8 118.2(3) . .
C10 C9 C29 119.9(3) . .
C8 C9 C29 121.9(3) . .
C11 C10 C9 120.3(3) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C12 C11 C10 121.1(3) . .
C12 C11 H11 119.4 . .
C10 C11 H11 119.4 . .
C11 C12 C13 120.9(4) . .
C11 C12 H12 119.6 . .
C13 C12 H12 119.6 . .
C8 C13 C12 118.0(3) . .
C8 C13 C26 122.6(3) . .
C12 C13 C26 119.4(3) . .
C15 C14 C19 120.3(3) . .
C15 C14 C3 120.7(3) . .
C19 C14 C3 118.9(3) . .
C16 C15 C14 119.2(3) . .
C16 C15 C23 119.8(3) . .
C14 C15 C23 121.0(3) . .
C17 C16 C15 120.5(4) . .
C17 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
C18 C17 C16 120.4(4) . .
C18 C17 H17 119.8 . .
C16 C17 H17 119.8 . .
C17 C18 C19 121.5(4) . .
C17 C18 H18 119.3 . .
C19 C18 H18 119.3 . .
C18 C19 C14 118.1(3) . .
C18 C19 C20 120.1(3) . .
C14 C19 C20 121.7(3) . .
C22 C20 C19 111.1(3) . .
C22 C20 C21 111.4(4) . .
C19 C20 C21 112.8(4) . .
C22 C20 H20 107.1 . .
C19 C20 H20 107.1 . .
C21 C20 H20 107.1 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C25 C23 C24 111.3(4) . .
C25 C23 C15 111.0(3) . .
C24 C23 C15 112.2(3) . .
C25 C23 H23 107.4 . .
C24 C23 H23 107.4 . .
C15 C23 H23 107.4 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C27 C26 C13 111.5(4) . .
C27 C26 C28 111.3(4) . .
C13 C26 C28 110.9(4) . .
C27 C26 H26 107.7 . .
C13 C26 H26 107.7 . .
C28 C26 H26 107.7 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C9 C29 C30 111.6(3) . .
C9 C29 C31 111.9(3) . .
C30 C29 C31 110.7(3) . .
C9 C29 H29 107.5 . .
C30 C29 H29 107.5 . .
C31 C29 H29 107.5 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N1 C32 C37 120.5(3) . .
N1 C32 C33 120.6(3) . .
C37 C32 C33 118.9(3) . .
C34 C33 C32 120.6(3) . .
C34 C33 H33 119.7 . .
C32 C33 H33 119.7 . .
C33 C34 C35 118.8(3) . .
C33 C34 H34 120.6 . .
C35 C34 H34 120.6 . .
C36 C35 C34 122.0(4) . .
C36 C35 Br1 118.6(3) . .
C34 C35 Br1 119.4(3) . .
C37 C36 C35 119.1(4) . .
C37 C36 H36 120.4 . .
C35 C36 H36 120.4 . .
C36 C37 C32 120.5(3) . .
C36 C37 H37 119.7 . .
C32 C37 H37 119.7 . .
O1S C1S C2S 110.3(5) . .
O1S C1S H1SA 109.6 . .
C2S C1S H1SA 109.6 . .
O1S C1S H1SB 109.6 . .
C2S C1S H1SB 109.6 . .
H1SA C1S H1SB 108.1 . .
C1S C2S H2SA 109.5 . .
C1S C2S H2SB 109.5 . .
H2SA C2S H2SB 109.5 . .
C1S C2S H2SC 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
O1S C3S C4S 110.0(5) . .
O1S C3S H3SA 109.7 . .
C4S C3S H3SA 109.7 . .
O1S C3S H3SB 109.7 . .
C4S C3S H3SB 109.7 . .
H3SA C3S H3SB 108.2 . .
C3S C4S H4SA 109.5 . .
C3S C4S H4SB 109.5 . .
H4SA C4S H4SB 109.5 . .
C3S C4S H4SC 109.5 . .
H4SA C4S H4SC 109.5 . .
H4SB C4S H4SC 109.5 . .
O1 N1 C32 122.3(3) . .
O1 N1 Pd1 116.1(2) . .
C32 N1 Pd1 121.5(2) . .
C1 N2 C2 175.1(3) . .
C1S O1S C3S 112.6(4) . .
C1 Pd1 C1 180.0 . 3_666
C1 Pd1 N1 89.31(11) . .
C1 Pd1 N1 90.69(11) 3_666 .
C1 Pd1 N1 90.69(11) . 3_666
C1 Pd1 N1 89.31(11) 3_666 3_666
N1 Pd1 N1 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
Br1 C35 1.903(4) .
C1 N2 1.156(4) .
C1 Pd1 2.002(3) .
C2 C7 1.399(5) .
C2 C3 1.406(4) .
C2 N2 1.411(4) .
C3 C4 1.397(4) .
C3 C14 1.491(4) .
C4 C5 1.385(5) .
C4 H4 0.9300 .
C5 C6 1.387(5) .
C5 H5 0.9300 .
C6 C7 1.395(4) .
C6 H6 0.9300 .
C7 C8 1.498(4) .
C8 C13 1.399(5) .
C8 C9 1.408(5) .
C9 C10 1.394(5) .
C9 C29 1.512(5) .
C10 C11 1.388(6) .
C10 H10 0.9300 .
C11 C12 1.359(6) .
C11 H11 0.9300 .
C12 C13 1.405(5) .
C12 H12 0.9300 .
C13 C26 1.519(5) .
C14 C15 1.402(5) .
C14 C19 1.417(5) .
C15 C16 1.392(5) .
C15 C23 1.528(5) .
C16 C17 1.384(6) .
C16 H16 0.9300 .
C17 C18 1.368(6) .
C17 H17 0.9300 .
C18 C19 1.395(5) .
C18 H18 0.9300 .
C19 C20 1.518(5) .
C20 C22 1.508(6) .
C20 C21 1.529(6) .
C20 H20 0.9800 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 C25 1.512(6) .
C23 C24 1.513(5) .
C23 H23 0.9800 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 C27 1.510(7) .
C26 C28 1.549(7) .
C26 H26 0.9800 .
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 C30 1.527(5) .
C29 C31 1.539(5) .
C29 H29 0.9800 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 N1 1.369(4) .
C32 C37 1.396(5) .
C32 C33 1.412(5) .
C33 C34 1.376(5) .
C33 H33 0.9300 .
C34 C35 1.384(5) .
C34 H34 0.9300 .
C35 C36 1.383(5) .
C36 C37 1.380(5) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C1S O1S 1.405(6) .
C1S C2S 1.479(7) .
C1S H1SA 0.9700 .
C1S H1SB 0.9700 .
C2S H2SA 0.9600 .
C2S H2SB 0.9600 .
C2S H2SC 0.9600 .
C3S O1S 1.409(6) .
C3S C4S 1.488(8) .
C3S H3SA 0.9700 .
C3S H3SB 0.9700 .
C4S H4SA 0.9600 .
C4S H4SB 0.9600 .
C4S H4SC 0.9600 .
N1 O1 1.256(3) .
N1 Pd1 2.055(3) .
Pd1 C1 2.002(3) 3_666
Pd1 N1 2.055(3) 3_666
