#------------------------------------------------------------------------------
#$Date: 2015-08-05 20:19:17 +0200 (Wed 05 de Aug de 2015) $
#$Revision: 152814 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/34/4343482.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_4343482
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-m-BrArNO)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_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 99.112(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.130(2)
_cell_length_b                   24.738(4)
_cell_length_c                   12.783(2)
_cell_measurement_reflns_used    4486
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.19
_cell_measurement_theta_min      2.31
_cell_volume                     3787.4(11)
_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 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26911
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.075
_diffrn_reflns_theta_min         1.646
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.351
_exptl_absorpt_correction_T_max  0.8768
_exptl_absorpt_correction_T_min  0.7646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.292
_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         1.323
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         7450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0554
_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)+(0.0635P)²+4.5563P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1466
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4816
_reflns_number_total             7450
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b01252_si_002.cif
_cod_data_source_block           jfig379
_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_original_cell_volume        3787.3(11)
_cod_database_code               4343482
_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   0.765
_shelx_estimated_absorpt_t_max   0.877
_shelxl_version_number           2014/6
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
Br1 Br 1.18193(6) 0.02103(3) 0.49560(4) 0.0526(2) Uani 1 1 d . . .
C1 C 0.9670(4) 0.0790(2) 0.9993(3) 0.0243(11) Uani 1 1 d . . .
C2 C 0.9308(3) 0.18120(17) 0.9977(3) 0.0168(9) Uani 1 1 d . . .
C3 C 0.9557(4) 0.21112(18) 0.9112(3) 0.0191(10) Uani 1 1 d . . .
C4 C 0.9347(4) 0.26667(19) 0.9120(3) 0.0233(10) Uani 1 1 d . . .
H4 H 0.9500 0.2884 0.8548 0.028 Uiso 1 1 calc R U .
C5 C 0.8916(4) 0.29047(19) 0.9954(3) 0.0256(11) Uani 1 1 d . . .
H5 H 0.8776 0.3283 0.9947 0.031 Uiso 1 1 calc R U .
C6 C 0.8691(4) 0.25940(18) 1.0792(3) 0.0235(10) Uani 1 1 d . . .
H6 H 0.8396 0.2763 1.1355 0.028 Uiso 1 1 calc R U .
C7 C 0.8884(4) 0.20422(18) 1.0833(3) 0.0203(10) Uani 1 1 d . . .
C8 C 0.8647(4) 0.17081(17) 1.1753(3) 0.0192(10) Uani 1 1 d . . .
C9 C 0.9500(4) 0.16119(18) 1.2594(3) 0.0225(10) Uani 1 1 d . . .
C10 C 0.9249(4) 0.13133(19) 1.3449(3) 0.0263(11) Uani 1 1 d . . .
H10 H 0.9821 0.1237 1.4028 0.032 Uiso 1 1 calc R U .
C11 C 0.8180(4) 0.11270(19) 1.3466(3) 0.0277(11) Uani 1 1 d . . .
H11 H 0.8020 0.0931 1.4064 0.033 Uiso 1 1 calc R U .
C12 C 0.7348(4) 0.12217(19) 1.2631(3) 0.0270(11) Uani 1 1 d . . .
H12 H 0.6622 0.1081 1.2647 0.032 Uiso 1 1 calc R U .
C13 C 0.7549(4) 0.15212(19) 1.1756(3) 0.0234(10) Uani 1 1 d . . .
C14 C 1.0006(4) 0.18560(18) 0.8213(3) 0.0209(10) Uani 1 1 d . . .
C15 C 0.9264(4) 0.16671(18) 0.7338(3) 0.0232(10) Uani 1 1 d . . .
C16 C 0.9695(4) 0.14686(19) 0.6469(3) 0.0291(11) Uani 1 1 d . . .
H16 H 0.9201 0.1345 0.5866 0.035 Uiso 1 1 calc R U .
C17 C 1.0833(4) 0.1449(2) 0.6475(4) 0.0307(12) Uani 1 1 d . . .
H17 H 1.1115 0.1318 0.5871 0.037 Uiso 1 1 calc R U .
C18 C 1.1562(4) 0.16196(19) 0.7349(4) 0.0278(11) Uani 1 1 d . . .
H18 H 1.2343 0.1590 0.7350 0.033 Uiso 1 1 calc R U .
C19 C 1.1176(4) 0.18342(18) 0.8232(3) 0.0226(10) Uani 1 1 d . . .
C20 C 0.6604(4) 0.1633(2) 1.0844(4) 0.0297(12) Uani 1 1 d . . .
H20 H 0.6883 0.1904 1.0368 0.036 Uiso 1 1 calc R U .
C21 C 0.5586(4) 0.1875(2) 1.1228(4) 0.0421(14) Uani 1 1 d . . .
H21A H 0.5022 0.1967 1.0617 0.063 Uiso 1 1 calc R U .
H21B H 0.5805 0.2203 1.1640 0.063 Uiso 1 1 calc R U .
H21C H 0.5275 0.1612 1.1675 0.063 Uiso 1 1 calc R U .
C22 C 0.6291(5) 0.1125(3) 1.0195(4) 0.0532(17) Uani 1 1 d . . .
H22A H 0.6949 0.0987 0.9924 0.080 Uiso 1 1 calc R U .
H22B H 0.5703 0.1210 0.9600 0.080 Uiso 1 1 calc R U .
H22C H 0.6020 0.0849 1.0644 0.080 Uiso 1 1 calc R U .
C23 C 1.0677(4) 0.1835(2) 1.2624(3) 0.0268(11) Uani 1 1 d . . .
H23 H 1.0718 0.1993 1.1911 0.032 Uiso 1 1 calc R U .
C24 C 1.1571(4) 0.1394(2) 1.2832(4) 0.0372(13) Uani 1 1 d . . .
H24A H 1.1626 0.1267 1.3565 0.056 Uiso 1 1 calc R U .
H24B H 1.2292 0.1542 1.2719 0.056 Uiso 1 1 calc R U .
H24C H 1.1366 0.1091 1.2346 0.056 Uiso 1 1 calc R U .
C25 C 1.0908(4) 0.2289(2) 1.3428(4) 0.0364(13) Uani 1 1 d . . .
H25A H 1.0370 0.2582 1.3237 0.055 Uiso 1 1 calc R U .
H25B H 1.1667 0.2426 1.3434 0.055 Uiso 1 1 calc R U .
H25C H 1.0837 0.2152 1.4134 0.055 Uiso 1 1 calc R U .
C26 C 0.7997(4) 0.1668(2) 0.7323(3) 0.0274(11) Uani 1 1 d . . .
H26 H 0.7857 0.1827 0.8008 0.033 Uiso 1 1 calc R U .
C27 C 0.7538(4) 0.1093(2) 0.7265(4) 0.0394(13) Uani 1 1 d . . .
H27A H 0.6739 0.1102 0.7312 0.059 Uiso 1 1 calc R U .
H27B H 0.7934 0.0880 0.7853 0.059 Uiso 1 1 calc R U .
H27C H 0.7644 0.0928 0.6591 0.059 Uiso 1 1 calc R U .
C28 C 0.7392(5) 0.2020(2) 0.6434(4) 0.0381(13) Uani 1 1 d . . .
H28A H 0.7694 0.2388 0.6505 0.057 Uiso 1 1 calc R U .
H28B H 0.6593 0.2028 0.6478 0.057 Uiso 1 1 calc R U .
H28C H 0.7501 0.1870 0.5748 0.057 Uiso 1 1 calc R U .
C29 C 1.1987(4) 0.20230(19) 0.9184(3) 0.0266(11) Uani 1 1 d . . .
H29 H 1.1571 0.2269 0.9604 0.032 Uiso 1 1 calc R U .
C30 C 1.2423(4) 0.1547(2) 0.9902(4) 0.0390(13) Uani 1 1 d . . .
H30A H 1.1791 0.1353 1.0117 0.059 Uiso 1 1 calc R U .
H30B H 1.2909 0.1684 1.0532 0.059 Uiso 1 1 calc R U .
H30C H 1.2847 0.1301 0.9515 0.059 Uiso 1 1 calc R U .
C31 C 1.2964(4) 0.2342(2) 0.8880(4) 0.0352(13) Uani 1 1 d . . .
H31A H 1.3444 0.2099 0.8546 0.053 Uiso 1 1 calc R U .
H31B H 1.3397 0.2502 0.9517 0.053 Uiso 1 1 calc R U .
H31C H 1.2680 0.2629 0.8381 0.053 Uiso 1 1 calc R U .
C32 C 1.0982(4) 0.01112(18) 0.7974(4) 0.0284(11) Uani 1 1 d . . .
C33 C 1.0932(5) 0.01215(19) 0.6869(4) 0.0340(13) Uani 1 1 d . . .
H33 H 1.0241 0.0073 0.6412 0.041 Uiso 1 1 calc R U .
C34 C 1.1904(5) 0.0203(2) 0.6460(4) 0.0388(14) Uani 1 1 d . . .
C35 C 1.2923(5) 0.0270(2) 0.7088(4) 0.0437(15) Uani 1 1 d . . .
H35 H 1.3581 0.0319 0.6782 0.052 Uiso 1 1 calc R U .
C36 C 1.2969(5) 0.0265(2) 0.8186(5) 0.0464(15) Uani 1 1 d . . .
H36 H 1.3662 0.0319 0.8636 0.056 Uiso 1 1 calc R U .
C37 C 1.2005(4) 0.0180(2) 0.8624(4) 0.0367(13) Uani 1 1 d . . .
H37 H 1.2045 0.0170 0.9372 0.044 Uiso 1 1 calc R U .
C1S C 0.5466(5) 0.9347(3) 0.5927(5) 0.0563(17) Uani 1 1 d . . .
H1SA H 0.6100 0.9099 0.5893 0.068 Uiso 1 1 calc R U .
H1SB H 0.5631 0.9693 0.5595 0.068 Uiso 1 1 calc R U .
C2S C 0.4437(5) 0.9111(3) 0.5327(5) 0.0540(17) Uani 1 1 d . . .
H2SA H 0.4272 0.8768 0.5654 0.081 Uiso 1 1 calc R U .
H2SB H 0.4542 0.9046 0.4593 0.081 Uiso 1 1 calc R U .
H2SC H 0.3814 0.9362 0.5337 0.081 Uiso 1 1 calc R U .
C3S C 0.6270(6) 0.9708(3) 0.7532(6) 0.069(2) Uani 1 1 d . . .
H3SA H 0.6360 1.0057 0.7177 0.083 Uiso 1 1 calc R U .
H3SB H 0.6953 0.9492 0.7509 0.083 Uiso 1 1 calc R U .
C4S C 0.6169(7) 0.9808(4) 0.8608(6) 0.099(3) Uani 1 1 d . . .
H4SA H 0.5515 1.0036 0.8639 0.149 Uiso 1 1 calc R U .
H4SB H 0.6842 0.9993 0.8960 0.149 Uiso 1 1 calc R U .
H4SC H 0.6082 0.9464 0.8967 0.149 Uiso 1 1 calc R U .
N1 N 1.0027(3) 0.00242(15) 0.8427(3) 0.0259(9) Uani 1 1 d . . .
N2 N 0.9499(3) 0.12531(16) 0.9991(3) 0.0199(8) Uani 1 1 d . . .
O1 O 0.9094(3) -0.00488(14) 0.7818(3) 0.0361(8) Uani 1 1 d . . .
O1S O 0.5365(3) 0.94370(19) 0.6976(3) 0.0614(12) Uani 1 1 d . . .
Pd1 Pd 1.0000 0.0000 1.0000 0.02109(14) 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 178.7(4) . .
C7 C2 N2 118.1(4) . .
C7 C2 C3 123.5(4) . .
N2 C2 C3 118.4(4) . .
C4 C3 C2 116.8(4) . .
C4 C3 C14 120.8(4) . .
C2 C3 C14 122.4(4) . .
C5 C4 C3 120.9(4) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C6 C5 C4 120.3(4) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C5 C6 C7 121.7(4) . .
C5 C6 H6 119.2 . .
C7 C6 H6 119.2 . .
C6 C7 C2 116.9(4) . .
C6 C7 C8 121.3(4) . .
C2 C7 C8 121.8(4) . .
C9 C8 C13 122.0(4) . .
C9 C8 C7 119.2(4) . .
C13 C8 C7 118.7(4) . .
C8 C9 C10 118.0(4) . .
C8 C9 C23 122.5(4) . .
C10 C9 C23 119.5(4) . .
C11 C10 C9 120.9(4) . .
C11 C10 H10 119.6 . .
C9 C10 H10 119.6 . .
C12 C11 C10 120.6(4) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C11 C12 C13 121.0(4) . .
C11 C12 H12 119.5 . .
C13 C12 H12 119.5 . .
C12 C13 C8 117.5(4) . .
C12 C13 C20 120.3(4) . .
C8 C13 C20 122.3(4) . .
C15 C14 C19 121.1(4) . .
C15 C14 C3 119.4(4) . .
C19 C14 C3 119.4(4) . .
C16 C15 C14 118.7(4) . .
C16 C15 C26 119.6(4) . .
C14 C15 C26 121.7(4) . .
C17 C16 C15 120.7(4) . .
C17 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
C18 C17 C16 120.5(4) . .
C18 C17 H17 119.8 . .
C16 C17 H17 119.8 . .
C17 C18 C19 121.2(4) . .
C17 C18 H18 119.4 . .
C19 C18 H18 119.4 . .
C18 C19 C14 117.7(4) . .
C18 C19 C29 120.6(4) . .
C14 C19 C29 121.6(4) . .
C22 C20 C21 110.8(4) . .
C22 C20 C13 111.0(4) . .
C21 C20 C13 112.0(4) . .
C22 C20 H20 107.6 . .
C21 C20 H20 107.6 . .
C13 C20 H20 107.6 . .
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 C9 110.9(4) . .
C25 C23 C24 111.1(4) . .
C9 C23 C24 112.3(4) . .
C25 C23 H23 107.4 . .
C9 C23 H23 107.4 . .
C24 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 . .
C28 C26 C27 111.6(4) . .
C28 C26 C15 111.9(4) . .
C27 C26 C15 111.0(4) . .
C28 C26 H26 107.4 . .
C27 C26 H26 107.4 . .
C15 C26 H26 107.4 . .
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 . .
C19 C29 C31 112.8(4) . .
C19 C29 C30 111.3(4) . .
C31 C29 C30 109.9(4) . .
C19 C29 H29 107.5 . .
C31 C29 H29 107.5 . .
C30 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 . .
C37 C32 N1 119.6(4) . .
C37 C32 C33 119.4(5) . .
N1 C32 C33 121.0(5) . .
C34 C33 C32 118.8(5) . .
C34 C33 H33 120.6 . .
C32 C33 H33 120.6 . .
C35 C34 C33 122.8(5) . .
C35 C34 Br1 119.1(4) . .
C33 C34 Br1 118.1(5) . .
C34 C35 C36 118.4(5) . .
C34 C35 H35 120.8 . .
C36 C35 H35 120.8 . .
C37 C36 C35 120.2(6) . .
C37 C36 H36 119.9 . .
C35 C36 H36 119.9 . .
C36 C37 C32 120.5(5) . .
C36 C37 H37 119.8 . .
C32 C37 H37 119.8 . .
O1S C1S C2S 111.6(5) . .
O1S C1S H1SA 109.3 . .
C2S C1S H1SA 109.3 . .
O1S C1S H1SB 109.3 . .
C2S C1S H1SB 109.3 . .
H1SA C1S H1SB 108.0 . .
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 113.5(7) . .
O1S C3S H3SA 108.9 . .
C4S C3S H3SA 108.9 . .
O1S C3S H3SB 108.9 . .
C4S C3S H3SB 108.9 . .
H3SA C3S H3SB 107.7 . .
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 118.8(4) . .
O1 N1 Pd1 116.8(3) . .
C32 N1 Pd1 124.4(3) . .
C1 N2 C2 179.0(4) . .
C3S O1S C1S 113.0(5) . .
C1 Pd1 C1 180.0 3_757 .
C1 Pd1 N1 89.90(15) 3_757 .
C1 Pd1 N1 90.09(15) . .
C1 Pd1 N1 90.09(15) 3_757 3_757
C1 Pd1 N1 89.91(15) . 3_757
N1 Pd1 N1 180.0 . 3_757
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C34 1.909(5) .
C1 N2 1.164(6) .
C1 Pd1 1.995(5) .
C2 C7 1.401(5) .
C2 N2 1.401(6) .
C2 C3 1.403(5) .
C3 C4 1.398(6) .
C3 C14 1.488(5) .
C4 C5 1.390(6) .
C4 H4 0.9500 .
C5 C6 1.381(6) .
C5 H5 0.9500 .
C6 C7 1.384(6) .
C6 H6 0.9500 .
C7 C8 1.502(6) .
C8 C9 1.389(6) .
C8 C13 1.411(6) .
C9 C10 1.392(6) .
C9 C23 1.526(6) .
C10 C11 1.380(6) .
C10 H10 0.9500 .
C11 C12 1.369(6) .
C11 H11 0.9500 .
C12 C13 1.395(6) .
C12 H12 0.9500 .
C13 C20 1.525(6) .
C14 C15 1.400(6) .
C14 C19 1.417(6) .
C15 C16 1.389(6) .
C15 C26 1.534(6) .
C16 C17 1.380(7) .
C16 H16 0.9500 .
C17 C18 1.377(7) .
C17 H17 0.9500 .
C18 C19 1.394(6) .
C18 H18 0.9500 .
C19 C29 1.512(6) .
C20 C22 1.522(7) .
C20 C21 1.523(7) .
C20 H20 1.0000 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C25 1.518(7) .
C23 C24 1.531(7) .
C23 H23 1.0000 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C28 1.524(6) .
C26 C27 1.525(7) .
C26 H26 1.0000 .
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 C31 1.524(6) .
C29 C30 1.534(7) .
C29 H29 1.0000 .
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 C37 1.390(7) .
C32 N1 1.391(6) .
C32 C33 1.405(7) .
C33 C34 1.378(7) .
C33 H33 0.9500 .
C34 C35 1.373(8) .
C35 C36 1.397(8) .
C35 H35 0.9500 .
C36 C37 1.390(7) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C1S O1S 1.384(7) .
C1S C2S 1.478(8) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
C3S O1S 1.382(7) .
C3S C4S 1.422(9) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C4S H4SA 0.9800 .
C4S H4SB 0.9800 .
C4S H4SC 0.9800 .
N1 O1 1.280(5) .
N1 Pd1 2.017(4) .
Pd1 C1 1.995(5) 3_757
Pd1 N1 2.017(4) 3_757
