#------------------------------------------------------------------------------
#$Date: 2015-08-05 21:19:17 +0300 (Wed, 05 Aug 2015) $
#$Revision: 152814 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/34/4343489.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_4343489
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 H84 N4 O4 Pd'
_chemical_formula_sum            'C76 H84 N4 O4 Pd'
_chemical_formula_weight         1223.87
_chemical_name_common            Pd(k1-N-p-COHC6H4NO)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                 113.702(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.3005(9)
_cell_length_b                   17.1080(11)
_cell_length_c                   16.6238(11)
_cell_measurement_reflns_used    8530
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      2.73
_cell_volume                     3724.0(4)
_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      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.978
_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  0.0475
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_laue_measured_fraction_full 0.981
_diffrn_reflns_laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21167
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.375
_diffrn_reflns_theta_min         2.381
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_T_max  0.9711
_exptl_absorpt_correction_T_min  0.9406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
SQUEEZE/PLATON located two sizeable solvent-accessible voids in the unit cell, 
however each is estimated to contain only 28 electrons. As removing this electon
density from the unit cell did not result in a change in the final R1 value upon
further refinement, these voids are assumed to be either empty or contain 
solvent molecules at low occupancy.
;
_refine_diff_density_max         1.099
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0559
_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)+(0.1021P)²+0.8457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1662
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4791
_reflns_number_total             6685
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b01252_si_002.cif
_cod_data_source_block           jfig668
_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               4343489
_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. Uiso/Uaniso restraints and constraints
Uanis(C38) = Uanis(O2) = Uanis(O2B) = Uanis(C38B)
3. Others
 Fixed Sof: C38(0.65) H38(0.65) O2(0.65) O2B(0.35) C38B(0.35) H38B(0.35)
4.a Ternary CH refined with riding coordinates:
 C20(H20), C23(H23), C26(H26), C29(H29)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C16(H16), C17(H17),
 C18(H18), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C38B(H38B)
4.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C)
;
_platon_squeeze_void_probe_radius 1.20
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6085(3) 0.4182(2) 0.5508(2) 0.0280(8) Uani 1 1 d . . . . .
C2 C 0.7502(3) 0.3181(2) 0.6228(2) 0.0268(8) Uani 1 1 d . . . . .
C3 C 0.7307(3) 0.2524(2) 0.6640(2) 0.0285(8) Uani 1 1 d . . . . .
C4 C 0.8110(3) 0.2008(2) 0.7030(2) 0.0309(8) Uani 1 1 d . . . . .
H4 H 0.8007 0.1552 0.7311 0.037 Uiso 1 1 calc R . . . .
C5 C 0.9059(3) 0.2143(2) 0.7018(3) 0.0337(9) Uani 1 1 d . . . . .
H5 H 0.9600 0.1784 0.7299 0.040 Uiso 1 1 calc R . . . .
C6 C 0.9227(3) 0.2791(2) 0.6603(2) 0.0312(8) Uani 1 1 d . . . . .
H6 H 0.9882 0.2875 0.6599 0.037 Uiso 1 1 calc R . . . .
C7 C 0.8442(3) 0.3329(2) 0.6188(2) 0.0277(8) Uani 1 1 d . . . . .
C8 C 0.8603(3) 0.4037(2) 0.5738(2) 0.0277(8) Uani 1 1 d . . . . .
C9 C 0.8927(3) 0.4731(2) 0.6208(3) 0.0328(8) Uani 1 1 d . . . . .
C10 C 0.9073(3) 0.5383(2) 0.5770(3) 0.0397(10) Uani 1 1 d . . . . .
H10 H 0.9303 0.5858 0.6084 0.048 Uiso 1 1 calc R . . . .
C11 C 0.8891(3) 0.5355(3) 0.4891(3) 0.0407(10) Uani 1 1 d . . . . .
H11 H 0.8997 0.5804 0.4602 0.049 Uiso 1 1 calc R . . . .
C12 C 0.8556(3) 0.4671(3) 0.4440(3) 0.0388(9) Uani 1 1 d . . . . .
H12 H 0.8420 0.4656 0.3832 0.047 Uiso 1 1 calc R . . . .
C13 C 0.8409(3) 0.4002(2) 0.4840(2) 0.0308(8) Uani 1 1 d . . . . .
C14 C 0.6268(3) 0.2373(2) 0.6631(3) 0.0319(8) Uani 1 1 d . . . . .
C15 C 0.6079(3) 0.2570(2) 0.7377(3) 0.0356(9) Uani 1 1 d . . . . .
C16 C 0.5112(3) 0.2400(3) 0.7351(3) 0.0457(11) Uani 1 1 d . . . . .
H16 H 0.4953 0.2535 0.7836 0.055 Uiso 1 1 calc R . . . .
C17 C 0.4385(3) 0.2038(3) 0.6628(3) 0.0548(13) Uani 1 1 d . . . . .
H17 H 0.3735 0.1921 0.6626 0.066 Uiso 1 1 calc R . . . .
C18 C 0.4585(3) 0.1843(3) 0.5909(3) 0.0517(12) Uani 1 1 d . . . . .
H18 H 0.4076 0.1587 0.5423 0.062 Uiso 1 1 calc R . . . .
C19 C 0.5523(3) 0.2018(2) 0.5888(3) 0.0404(10) Uani 1 1 d . . . . .
C20 C 0.5741(3) 0.1797(3) 0.5090(3) 0.0534(12) Uani 1 1 d . . . . .
H20 H 0.6337 0.2123 0.5125 0.064 Uiso 1 1 calc R . . . .
C21 C 0.6090(7) 0.0950(4) 0.5146(5) 0.103(2) Uani 1 1 d . . . . .
H21A H 0.6652 0.0858 0.5718 0.155 Uiso 1 1 calc GR . . . .
H21B H 0.6322 0.0844 0.4677 0.155 Uiso 1 1 calc GR . . . .
H21C H 0.5518 0.0602 0.5080 0.155 Uiso 1 1 calc GR . . . .
C22 C 0.4892(5) 0.1985(4) 0.4220(3) 0.092(2) Uani 1 1 d . . . . .
H22A H 0.4303 0.1649 0.4130 0.139 Uiso 1 1 calc GR . . . .
H22B H 0.5125 0.1895 0.3748 0.139 Uiso 1 1 calc GR . . . .
H22C H 0.4694 0.2534 0.4214 0.139 Uiso 1 1 calc GR . . . .
C23 C 0.6884(3) 0.2937(2) 0.8167(3) 0.0400(10) Uani 1 1 d . . . . .
H23 H 0.7555 0.2854 0.8123 0.048 Uiso 1 1 calc R . . . .
C24 C 0.6949(5) 0.2548(4) 0.9006(4) 0.102(2) Uani 1 1 d . . . . .
H24A H 0.6302 0.2619 0.9069 0.154 Uiso 1 1 calc GR . . . .
H24B H 0.7504 0.2784 0.9509 0.154 Uiso 1 1 calc GR . . . .
H24C H 0.7082 0.1988 0.8982 0.154 Uiso 1 1 calc GR . . . .
C25 C 0.6730(5) 0.3809(3) 0.8199(5) 0.0902(19) Uani 1 1 d . . . . .
H25A H 0.6767 0.4055 0.7680 0.135 Uiso 1 1 calc GR . . . .
H25B H 0.7265 0.4025 0.8731 0.135 Uiso 1 1 calc GR . . . .
H25C H 0.6059 0.3911 0.8206 0.135 Uiso 1 1 calc GR . . . .
C26 C 0.9150(4) 0.4781(3) 0.7183(3) 0.0483(11) Uani 1 1 d . . . . .
H26 H 0.8995 0.4260 0.7372 0.058 Uiso 1 1 calc R . . . .
C27 C 0.8453(4) 0.5392(3) 0.7350(3) 0.0618(14) Uani 1 1 d . . . . .
H27A H 0.8598 0.5911 0.7178 0.093 Uiso 1 1 calc GR . . . .
H27B H 0.8583 0.5394 0.7975 0.093 Uiso 1 1 calc GR . . . .
H27C H 0.7737 0.5258 0.7003 0.093 Uiso 1 1 calc GR . . . .
C28 C 1.0273(4) 0.4959(3) 0.7724(3) 0.0632(14) Uani 1 1 d . . . . .
H28A H 1.0693 0.4532 0.7657 0.095 Uiso 1 1 calc GR . . . .
H28B H 1.0391 0.5012 0.8344 0.095 Uiso 1 1 calc GR . . . .
H28C H 1.0458 0.5449 0.7518 0.095 Uiso 1 1 calc GR . . . .
C29 C 0.8063(3) 0.3246(2) 0.4319(3) 0.0372(9) Uani 1 1 d . . . . .
H29 H 0.8029 0.2834 0.4734 0.045 Uiso 1 1 calc R . . . .
C30 C 0.8826(4) 0.2976(3) 0.3956(4) 0.0632(14) Uani 1 1 d . . . . .
H30A H 0.8817 0.3337 0.3495 0.095 Uiso 1 1 calc GR . . . .
H30B H 0.8642 0.2450 0.3708 0.095 Uiso 1 1 calc GR . . . .
H30C H 0.9511 0.2966 0.4429 0.095 Uiso 1 1 calc GR . . . .
C31 C 0.6992(3) 0.3325(3) 0.3586(3) 0.0613(14) Uani 1 1 d . . . . .
H31A H 0.7006 0.3712 0.3157 0.092 Uiso 1 1 calc GR . . . .
H31B H 0.6513 0.3494 0.3838 0.092 Uiso 1 1 calc GR . . . .
H31C H 0.6774 0.2819 0.3295 0.092 Uiso 1 1 calc GR . . . .
C32 C 0.5653(3) 0.5309(2) 0.3514(3) 0.0338(9) Uani 1 1 d . . . . .
C33 C 0.6259(3) 0.5894(2) 0.4065(3) 0.0355(9) Uani 1 1 d . . . . .
H33 H 0.6221 0.5995 0.4614 0.043 Uiso 1 1 calc R . . . .
C34 C 0.6912(3) 0.6325(3) 0.3811(3) 0.0465(11) Uani 1 1 d . . . . .
H34 H 0.7315 0.6729 0.4182 0.056 Uiso 1 1 calc R . . . .
C35 C 0.6982(3) 0.6175(3) 0.3026(3) 0.0512(12) Uani 1 1 d . . . . .
C36 C 0.6374(4) 0.5609(3) 0.2474(3) 0.0570(14) Uani 1 1 d . . . . .
H36 H 0.6413 0.5520 0.1924 0.068 Uiso 1 1 calc R . . . .
C37 C 0.5702(4) 0.5163(2) 0.2704(3) 0.0430(11) Uani 1 1 d . . . . .
H37 H 0.5288 0.4771 0.2321 0.052 Uiso 1 1 calc R . . . .
N1 N 0.5032(2) 0.48740(17) 0.3801(2) 0.0311(7) Uani 1 1 d . . . . .
N2 N 0.6706(2) 0.37168(17) 0.58254(19) 0.0265(7) Uani 1 1 d . . . . .
O1 O 0.4472(2) 0.43364(17) 0.3312(2) 0.0485(8) Uani 1 1 d . . . . .
Pd1 Pd 0.5000 0.5000 0.5000 0.02433(15) Uani 1 2 d S T P . .
C38 C 0.7766(10) 0.6652(7) 0.2841(11) 0.066(2) Uani 0.65 1 d . . . A 1
H38 H 0.7816 0.6558 0.2297 0.079 Uiso 0.65 1 calc R . . A 1
O2 O 0.8337(6) 0.7141(4) 0.3314(6) 0.066(2) Uani 0.65 1 d . . . A 1
O2B O 0.8347(13) 0.6846(9) 0.3060(13) 0.066(2) Uani 0.35 1 d . . . A 2
C38B C 0.7652(18) 0.6447(15) 0.266(2) 0.066(2) Uani 0.35 1 d . . . A 2
H38B H 0.7538 0.6303 0.2078 0.079 Uiso 0.35 1 calc R . . 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'
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
N2 C1 Pd1 177.8(3) . .
C3 C2 N2 118.3(3) . .
C7 C2 C3 123.6(3) . .
C7 C2 N2 118.1(3) . .
C2 C3 C14 121.5(3) . .
C4 C3 C2 116.7(3) . .
C4 C3 C14 121.7(3) . .
C3 C4 H4 119.4 . .
C5 C4 C3 121.3(3) . .
C5 C4 H4 119.4 . .
C4 C5 H5 119.6 . .
C6 C5 C4 120.7(3) . .
C6 C5 H5 119.6 . .
C5 C6 H6 119.7 . .
C5 C6 C7 120.6(3) . .
C7 C6 H6 119.7 . .
C2 C7 C6 117.1(3) . .
C2 C7 C8 121.2(3) . .
C6 C7 C8 121.7(3) . .
C9 C8 C7 119.6(3) . .
C9 C8 C13 120.7(3) . .
C13 C8 C7 119.6(3) . .
C8 C9 C26 121.6(3) . .
C10 C9 C8 118.3(4) . .
C10 C9 C26 120.0(4) . .
C9 C10 H10 119.2 . .
C11 C10 C9 121.5(4) . .
C11 C10 H10 119.2 . .
C10 C11 H11 120.5 . .
C12 C11 C10 119.0(4) . .
C12 C11 H11 120.5 . .
C11 C12 H12 118.9 . .
C11 C12 C13 122.2(4) . .
C13 C12 H12 118.9 . .
C8 C13 C29 121.3(3) . .
C12 C13 C8 118.1(4) . .
C12 C13 C29 120.5(3) . .
C15 C14 C3 119.1(3) . .
C19 C14 C3 118.8(3) . .
C19 C14 C15 122.1(3) . .
C14 C15 C23 121.4(3) . .
C16 C15 C14 117.3(4) . .
C16 C15 C23 121.2(4) . .
C15 C16 H16 119.7 . .
C17 C16 C15 120.7(4) . .
C17 C16 H16 119.7 . .
C16 C17 H17 119.4 . .
C18 C17 C16 121.2(4) . .
C18 C17 H17 119.4 . .
C17 C18 H18 119.7 . .
C17 C18 C19 120.7(5) . .
C19 C18 H18 119.7 . .
C14 C19 C20 121.6(3) . .
C18 C19 C14 118.0(4) . .
C18 C19 C20 120.4(4) . .
C19 C20 H20 106.1 . .
C21 C20 C19 110.9(4) . .
C21 C20 H20 106.1 . .
C22 C20 C19 114.5(4) . .
C22 C20 H20 106.1 . .
C22 C20 C21 112.4(5) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C15 C23 H23 107.4 . .
C15 C23 C24 111.5(4) . .
C15 C23 C25 111.9(4) . .
C24 C23 H23 107.4 . .
C25 C23 H23 107.4 . .
C25 C23 C24 110.9(5) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C9 C26 H26 107.9 . .
C9 C26 C27 110.9(4) . .
C9 C26 C28 111.0(4) . .
C27 C26 H26 107.9 . .
C28 C26 H26 107.9 . .
C28 C26 C27 111.2(4) . .
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 . .
C13 C29 H29 107.5 . .
C13 C29 C31 111.7(3) . .
C30 C29 C13 111.3(3) . .
C30 C29 H29 107.5 . .
C30 C29 C31 111.1(4) . .
C31 C29 H29 107.5 . .
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 . .
C37 C32 C33 120.1(4) . .
N1 C32 C33 118.2(3) . .
N1 C32 C37 121.7(4) . .
C32 C33 H33 120.1 . .
C34 C33 C32 119.8(4) . .
C34 C33 H33 120.1 . .
C33 C34 H34 119.8 . .
C35 C34 C33 120.5(5) . .
C35 C34 H34 119.8 . .
C34 C35 C36 119.9(4) . .
C34 C35 C38 115.7(7) . .
C34 C35 C38B 132.2(13) . .
C36 C35 C38 124.4(7) . .
C36 C35 C38B 107.7(12) . .
C35 C36 H36 119.3 . .
C35 C36 C37 121.5(4) . .
C37 C36 H36 119.3 . .
C32 C37 H37 120.9 . .
C36 C37 C32 118.2(4) . .
C36 C37 H37 120.9 . .
C32 N1 Pd1 123.7(3) . .
O1 N1 C32 119.5(3) . .
O1 N1 Pd1 116.6(2) . .
C1 N2 C2 177.0(4) . .
C1 Pd1 C1 180.00(14) 3_666 .
C1 Pd1 N1 91.18(13) 3_666 3_666
C1 Pd1 N1 88.82(13) . 3_666
C1 Pd1 N1 91.18(13) . .
C1 Pd1 N1 88.82(13) 3_666 .
N1 Pd1 N1 180.00(17) . 3_666
C35 C38 H38 116.5 . .
O2 C38 C35 127.0(12) . .
O2 C38 H38 116.5 . .
C35 C38B H38B 119.3 . .
O2B C38B C35 121(2) . .
O2B C38B H38B 119.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.150(4) .
C1 Pd1 2.007(4) .
C2 C3 1.401(5) .
C2 C7 1.395(4) .
C2 N2 1.403(4) .
C3 C4 1.387(5) .
C3 C14 1.502(5) .
C4 H4 0.9500 .
C4 C5 1.385(5) .
C5 H5 0.9500 .
C5 C6 1.378(5) .
C6 H6 0.9500 .
C6 C7 1.400(5) .
C7 C8 1.490(5) .
C8 C9 1.395(5) .
C8 C13 1.406(5) .
C9 C10 1.393(6) .
C9 C26 1.523(6) .
C10 H10 0.9500 .
C10 C11 1.379(6) .
C11 H11 0.9500 .
C11 C12 1.368(6) .
C12 H12 0.9500 .
C12 C13 1.382(5) .
C13 C29 1.523(5) .
C14 C15 1.412(5) .
C14 C19 1.404(6) .
C15 C16 1.397(5) .
C15 C23 1.492(6) .
C16 H16 0.9500 .
C16 C17 1.380(7) .
C17 H17 0.9500 .
C17 C18 1.376(7) .
C18 H18 0.9500 .
C18 C19 1.389(5) .
C19 C20 1.527(6) .
C20 H20 1.0000 .
C20 C21 1.524(7) .
C20 C22 1.502(7) .
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 H23 1.0000 .
C23 C24 1.514(6) .
C23 C25 1.512(7) .
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 H26 1.0000 .
C26 C27 1.543(6) .
C26 C28 1.524(7) .
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 1.517(5) .
C29 C31 1.531(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 1.399(6) .
C32 C37 1.397(5) .
C32 N1 1.383(5) .
C33 H33 0.9500 .
C33 C34 1.384(5) .
C34 H34 0.9500 .
C34 C35 1.373(6) .
C35 C36 1.375(7) .
C35 C38 1.515(12) .
C35 C38B 1.40(2) .
C36 H36 0.9500 .
C36 C37 1.396(6) .
C37 H37 0.9500 .
N1 O1 1.275(4) .
N1 Pd1 2.023(3) .
Pd1 C1 2.007(4) 3_666
Pd1 N1 2.023(3) 3_666
C38 H38 0.9500 .
C38 O2 1.212(12) .
O2B C38B 1.17(2) .
C38B H38B 0.9500 .
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 0.7(5)
C2 C3 C14 C15 -100.0(4)
C2 C3 C14 C19 81.9(5)
C2 C7 C8 C9 88.6(4)
C2 C7 C8 C13 -90.3(4)
C3 C2 C7 C6 -1.4(5)
C3 C2 C7 C8 179.8(3)
C3 C4 C5 C6 -1.1(6)
C3 C14 C15 C16 -178.2(3)
C3 C14 C15 C23 1.0(5)
C3 C14 C19 C18 176.5(4)
C3 C14 C19 C20 -1.1(6)
C4 C3 C14 C15 82.4(5)
C4 C3 C14 C19 -95.8(4)
C4 C5 C6 C7 0.3(6)
C5 C6 C7 C2 0.9(5)
C5 C6 C7 C8 179.7(3)
C6 C7 C8 C9 -90.2(4)
C6 C7 C8 C13 90.9(4)
C7 C2 C3 C4 0.6(5)
C7 C2 C3 C14 -177.2(3)
C7 C8 C9 C10 179.9(3)
C7 C8 C9 C26 1.6(5)
C7 C8 C13 C12 179.3(3)
C7 C8 C13 C29 -1.7(5)
C8 C9 C10 C11 0.8(6)
C8 C9 C26 C27 -119.9(4)
C8 C9 C26 C28 115.9(4)
C8 C13 C29 C30 -118.5(4)
C8 C13 C29 C31 116.7(4)
C9 C8 C13 C12 0.5(5)
C9 C8 C13 C29 179.5(3)
C9 C10 C11 C12 0.3(6)
C10 C9 C26 C27 61.8(5)
C10 C9 C26 C28 -62.4(5)
C10 C11 C12 C13 -1.1(6)
C11 C12 C13 C8 0.7(5)
C11 C12 C13 C29 -178.3(3)
C12 C13 C29 C30 60.4(5)
C12 C13 C29 C31 -64.4(4)
C13 C8 C9 C10 -1.3(5)
C13 C8 C9 C26 -179.6(3)
C14 C3 C4 C5 178.5(3)
C14 C15 C16 C17 1.4(6)
C14 C15 C23 C24 -133.9(5)
C14 C15 C23 C25 101.2(5)
C14 C19 C20 C21 94.1(6)
C14 C19 C20 C22 -137.4(5)
C15 C14 C19 C18 -1.6(6)
C15 C14 C19 C20 -179.2(4)
C15 C16 C17 C18 -0.9(7)
C16 C15 C23 C24 45.3(6)
C16 C15 C23 C25 -79.6(5)
C16 C17 C18 C19 -0.9(7)
C17 C18 C19 C14 2.1(6)
C17 C18 C19 C20 179.7(4)
C18 C19 C20 C21 -83.5(6)
C18 C19 C20 C22 45.0(6)
C19 C14 C15 C16 -0.1(5)
C19 C14 C15 C23 179.1(4)
C23 C15 C16 C17 -177.8(4)
C26 C9 C10 C11 179.2(4)
C32 C33 C34 C35 -1.0(6)
C33 C32 C37 C36 0.7(6)
C33 C32 N1 O1 -180.0(3)
C33 C32 N1 Pd1 -3.2(5)
C33 C34 C35 C36 2.2(6)
C33 C34 C35 C38 -176.6(7)
C33 C34 C35 C38B -171.1(17)
C34 C35 C36 C37 -1.9(7)
C34 C35 C38 O2 0.8(16)
C34 C35 C38B O2B 5(3)
C35 C36 C37 C32 0.5(6)
C36 C35 C38 O2 -178.0(9)
C36 C35 C38B O2B -168.7(18)
C37 C32 C33 C34 -0.5(6)
C37 C32 N1 O1 -1.4(5)
C37 C32 N1 Pd1 175.4(3)
N1 C32 C33 C34 178.1(3)
N1 C32 C37 C36 -177.8(4)
N2 C2 C3 C4 179.9(3)
N2 C2 C3 C14 2.1(5)
N2 C2 C7 C6 179.3(3)
N2 C2 C7 C8 0.4(5)
C38 C35 C36 C37 176.8(8)
C38B C35 C36 C37 172.8(13)
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
_platon_squeeze_void_content
1 0.000 1.000 0.500 291 28 ' '
2 0.500 0.500 1.000 291 28 ' '
