#------------------------------------------------------------------------------
#$Date: 2020-10-18 02:12:58 +0300 (Sun, 18 Oct 2020) $
#$Revision: 258453 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/88/4038897.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_4038897
loop_
_publ_author_name
'Kumar, Anuj'
'Kumar, Manoj'
'Verma, Akhilesh K.'
_publ_section_title
;
 Well-Defined Palladium N-Heterocyclic Carbene Complexes: Direct C--H Bond
 Arylation of Heteroarenes
;
_journal_name_full               'The Journal of Organic Chemistry'
_journal_paper_doi               10.1021/acs.joc.0c02024
_journal_year                    2020
_chemical_formula_moiety         'C38 H36 Cl3 N3 Pd'
_chemical_formula_sum            'C38 H36 Cl3 N3 Pd'
_chemical_formula_weight         747.45
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-12-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 111.614(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.7121(8)
_cell_length_b                   21.2886(8)
_cell_length_c                   16.5409(7)
_cell_measurement_reflns_used    9689
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.04
_cell_measurement_theta_min      2.33
_cell_volume                     7108.0(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298.0
_diffrn_detector                 'Bruker APEX2 area detector'
_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       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            308396
_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         28.400
_diffrn_reflns_theta_min         2.161
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       needle
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.022
_exptl_crystal_size_min          0.018
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     819
_refine_ls_number_reflns         17729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0468
_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)+(0.0490P)²+7.6234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1241
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11421
_reflns_number_total             17729
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c02024_si_002.cif
_cod_data_source_block           av_ak_1_23a
_cod_database_code               4038897
_shelx_shelxl_version_number     2018/3
_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_max   0.986
_shelx_estimated_absorpt_t_min   0.977
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H37C(0.5) H37D(0.5) H37A(0.5) H37B(0.5) C38B(0.5) H38A(0.5)
 H38B(0.5) H38C(0.5) H69C(0.5) H69D(0.5) H69A(0.5) H69B(0.5) C70B(0.5)
 H70A(0.5) H70B(0.5) H70C(0.5) C38A(0.5) H38D(0.5) H38E(0.5) H38F(0.5)
 C70A(0.5) H70D(0.5) H70E(0.5) H70F(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C27(H27A,H27B), C31(H31A,H31B), C37(H37C,H37D), C37(H37A,
 H37B), C59(H59A,H59B), C65(H65A,H65B), C69(H69C,H69D), C69(H69A,H69B),
 C75(H75A,H75B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15),
 C16(H16), C18(H18), C22(H22), C23(H23), C24(H24), C33(H33), C34(H34), C35(H35),
  C43(H43), C44(H44), C45(H45), C47(H47), C48(H48), C49(H49), C52(H52),
 C54(H54), C55(H55), C56(H56), C61(H61), C62(H62), C63(H63), C71(H71), C72(H72),
  C73(H73)
3.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C38B(H38A,H38B,
 H38C), C60(H60A,H60B,H60C), C66(H66A,H66B,H66C), C70B(H70A,H70B,H70C),
 C76(H76A,H76B,H76C), C38A(H38D,H38E,H38F), C70A(H70D,H70E,H70F)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.46843(2) 0.41360(2) 0.20456(2) 0.04345(8) Uani 1 1 d . . . . .
Cl1 Cl 0.42807(5) 0.34873(5) 0.08555(6) 0.0648(3) Uani 1 1 d . . . . .
Cl2 Cl 0.51488(5) 0.47762(5) 0.32368(7) 0.0689(3) Uani 1 1 d . . . . .
Cl3 Cl 0.65936(10) 0.41127(9) 0.04694(14) 0.1434(7) Uani 1 1 d . . . . .
N1 N 0.40373(13) 0.31869(12) 0.28534(18) 0.0454(6) Uani 1 1 d . . . . .
N2 N 0.35307(13) 0.40912(12) 0.25767(18) 0.0444(6) Uani 1 1 d . . . . .
N3 N 0.52823(14) 0.45796(13) 0.14744(19) 0.0509(7) Uani 1 1 d . . . . .
C1 C 0.40654(15) 0.37707(15) 0.2537(2) 0.0426(7) Uani 1 1 d . . . . .
C2 C 0.34844(16) 0.31428(15) 0.3085(2) 0.0468(8) Uani 1 1 d . . . . .
C3 C 0.31734(16) 0.37027(15) 0.2906(2) 0.0449(7) Uani 1 1 d . . . . .
C4 C 0.25917(16) 0.36988(16) 0.3147(2) 0.0473(8) Uani 1 1 d . . . . .
C5 C 0.20875(18) 0.41010(17) 0.3107(3) 0.0584(9) Uani 1 1 d . . . . .
H5 H 0.206114 0.450113 0.287126 0.070 Uiso 1 1 calc R . . . .
C6 C 0.1608(2) 0.3886(2) 0.3438(3) 0.0686(11) Uani 1 1 d . . . . .
H6 H 0.126182 0.415326 0.341085 0.082 Uiso 1 1 calc R . . . .
C7 C 0.16327(19) 0.3309(2) 0.3791(3) 0.0635(10) Uani 1 1 d . . . . .
H7 H 0.131079 0.319268 0.400900 0.076 Uiso 1 1 calc R . . . .
C8 C 0.21376(17) 0.28828(18) 0.3834(2) 0.0529(9) Uani 1 1 d . . . . .
C9 C 0.2233(2) 0.2264(2) 0.4164(3) 0.0686(11) Uani 1 1 d . . . . .
H9 H 0.193326 0.209315 0.438610 0.082 Uiso 1 1 calc R . . . .
C10 C 0.2755(2) 0.1914(2) 0.4162(3) 0.0764(13) Uani 1 1 d . . . . .
H10 H 0.280584 0.151030 0.439254 0.092 Uiso 1 1 calc R . . . .
C11 C 0.32263(19) 0.21369(19) 0.3824(3) 0.0647(11) Uani 1 1 d . . . . .
H11 H 0.357964 0.188577 0.383460 0.078 Uiso 1 1 calc R . . . .
C12 C 0.31514(16) 0.27225(16) 0.3487(2) 0.0486(8) Uani 1 1 d . . . . .
C13 C 0.26074(16) 0.30949(16) 0.3502(2) 0.0460(8) Uani 1 1 d . . . . .
C14 C 0.5262(2) 0.52033(18) 0.1406(3) 0.0740(12) Uani 1 1 d . . . . .
H14 H 0.499818 0.542896 0.163581 0.089 Uiso 1 1 calc R . . . .
C15 C 0.5621(3) 0.5522(2) 0.1006(4) 0.0957(16) Uani 1 1 d . . . . .
H15 H 0.557418 0.595495 0.093157 0.115 Uiso 1 1 calc R . . . .
C16 C 0.6045(3) 0.5205(3) 0.0720(4) 0.0934(16) Uani 1 1 d . . . . .
H16 H 0.630580 0.541616 0.047119 0.112 Uiso 1 1 calc R . . . .
C17 C 0.6075(2) 0.4565(2) 0.0811(3) 0.0760(12) Uani 1 1 d . . . . .
C18 C 0.56751(19) 0.42633(19) 0.1167(2) 0.0576(9) Uani 1 1 d . . . . .
H18 H 0.568044 0.382685 0.119382 0.069 Uiso 1 1 calc R . . . .
C19 C 0.5093(2) 0.2713(2) 0.3723(3) 0.0705(12) Uani 1 1 d . . . . .
C20 C 0.5236(3) 0.3232(3) 0.4383(3) 0.0960(16) Uani 1 1 d . . . . .
H20A H 0.570253 0.333789 0.457011 0.115 Uiso 1 1 calc R . . . .
H20B H 0.498523 0.359994 0.410229 0.115 Uiso 1 1 calc R . . . .
C21 C 0.5083(6) 0.3088(5) 0.5149(5) 0.208(5) Uani 1 1 d . . . . .
H21A H 0.466583 0.287229 0.497551 0.312 Uiso 1 1 calc GR . . . .
H21B H 0.505680 0.347140 0.544030 0.312 Uiso 1 1 calc GR . . . .
H21C H 0.542458 0.282599 0.553564 0.312 Uiso 1 1 calc GR . . . .
C22 C 0.5538(2) 0.2217(3) 0.3836(4) 0.0938(18) Uani 1 1 d . . . . .
H22 H 0.593302 0.221755 0.431757 0.113 Uiso 1 1 calc R . . . .
C23 C 0.5411(3) 0.1737(2) 0.3265(5) 0.100(2) Uani 1 1 d . . . . .
H23 H 0.571833 0.141454 0.336179 0.120 Uiso 1 1 calc R . . . .
C24 C 0.4838(2) 0.1715(2) 0.2547(4) 0.0838(15) Uani 1 1 d . . . . .
H24 H 0.476424 0.138151 0.215887 0.101 Uiso 1 1 calc R . . . .
C25 C 0.4359(2) 0.21909(17) 0.2390(3) 0.0614(10) Uani 1 1 d . . . . .
C26 C 0.45167(17) 0.26867(16) 0.2986(3) 0.0523(9) Uani 1 1 d . . . . .
C27 C 0.3713(2) 0.2158(2) 0.1640(3) 0.0824(13) Uani 1 1 d . . . . .
H27A H 0.336467 0.222214 0.186720 0.099 Uiso 1 1 calc R . . . .
H27B H 0.369641 0.251109 0.126210 0.099 Uiso 1 1 calc R . . . .
C28 C 0.3546(4) 0.1601(3) 0.1103(5) 0.156(3) Uani 1 1 d . . . . .
H28A H 0.312985 0.166317 0.063266 0.234 Uiso 1 1 calc GR . . . .
H28B H 0.351196 0.124895 0.144717 0.234 Uiso 1 1 calc GR . . . .
H28C H 0.388506 0.152100 0.087369 0.234 Uiso 1 1 calc GR . . . .
C29 C 0.33843(17) 0.47481(14) 0.2386(2) 0.0453(8) Uani 1 1 d . . . . .
C30 C 0.35773(19) 0.51678(17) 0.3072(3) 0.0567(9) Uani 1 1 d . . . . .
C31 C 0.3929(2) 0.4985(2) 0.4011(3) 0.0723(11) Uani 1 1 d . . . . .
H31A H 0.432491 0.523927 0.425605 0.087 Uiso 1 1 calc R . . . .
H31B H 0.406713 0.454974 0.403511 0.087 Uiso 1 1 calc R . . . .
C32 C 0.3516(3) 0.5060(3) 0.4568(3) 0.1077(19) Uani 1 1 d . . . . .
H32A H 0.313804 0.478674 0.435722 0.162 Uiso 1 1 calc GR . . . .
H32B H 0.336947 0.548738 0.454219 0.162 Uiso 1 1 calc GR . . . .
H32C H 0.377800 0.495266 0.515933 0.162 Uiso 1 1 calc GR . . . .
C33 C 0.3422(2) 0.58000(19) 0.2866(3) 0.0789(13) Uani 1 1 d . . . . .
H33 H 0.354242 0.609808 0.330834 0.095 Uiso 1 1 calc R . . . .
C34 C 0.3093(3) 0.59876(19) 0.2019(3) 0.0840(14) Uani 1 1 d . . . . .
H34 H 0.300204 0.641127 0.189520 0.101 Uiso 1 1 calc R . . . .
C35 C 0.2898(2) 0.55573(18) 0.1358(3) 0.0704(11) Uani 1 1 d . . . . .
H35 H 0.267332 0.569152 0.078984 0.084 Uiso 1 1 calc R . . . .
C36 C 0.30329(18) 0.49190(16) 0.1527(2) 0.0522(9) Uani 1 1 d . . . . .
C37 C 0.2781(2) 0.4451(2) 0.0806(3) 0.0734(12) Uani 1 1 d . . . . .
H37C H 0.310296 0.442806 0.052792 0.088 Uiso 0.5 1 calc R . P A 2
H37D H 0.278096 0.404417 0.107121 0.088 Uiso 0.5 1 calc R . P A 2
H37A H 0.306357 0.408231 0.094778 0.088 Uiso 0.5 1 calc R . P B 1
H37B H 0.279529 0.463130 0.027524 0.088 Uiso 0.5 1 calc R . P B 1
C38B C 0.2206(9) 0.4522(9) 0.0198(12) 0.173(7) Uiso 0.5 1 d . . P C 2
H38A H 0.186905 0.450382 0.044523 0.260 Uiso 0.5 1 calc GR . P C 2
H38B H 0.213292 0.419344 -0.022404 0.260 Uiso 0.5 1 calc GR . P C 2
H38C H 0.218717 0.492207 -0.007754 0.260 Uiso 0.5 1 calc GR . P C 2
Pd2 Pd 1.00220(2) 0.27285(2) 0.23066(2) 0.04870(8) Uani 1 1 d . . . . .
Cl4 Cl 0.96676(7) 0.34307(7) 0.11877(8) 0.0952(4) Uani 1 1 d . . . . .
Cl5 Cl 1.03650(6) 0.20188(5) 0.34402(9) 0.0806(3) Uani 1 1 d . . . . .
Cl6 Cl 1.19725(9) 0.10142(9) 0.21231(16) 0.1628(9) Uani 1 1 d . . . . .
N4 N 0.86585(13) 0.26492(12) 0.23260(19) 0.0455(6) Uani 1 1 d . . . . .
N5 N 0.91524(12) 0.35064(11) 0.29549(18) 0.0419(6) Uani 1 1 d . . . . .
N6 N 1.08441(16) 0.24871(17) 0.1951(2) 0.0637(9) Uani 1 1 d . . . . .
C39 C 0.92442(16) 0.29664(14) 0.2571(2) 0.0438(7) Uani 1 1 d . . . . .
C40 C 0.82090(16) 0.29905(15) 0.2558(2) 0.0464(8) Uani 1 1 d . . . . .
C41 C 0.85140(16) 0.35258(14) 0.2948(2) 0.0443(7) Uani 1 1 d . . . . .
C42 C 0.75333(16) 0.29691(16) 0.2546(2) 0.0488(8) Uani 1 1 d . . . . .
C43 C 0.69954(18) 0.25787(18) 0.2244(3) 0.0597(10) Uani 1 1 d . . . . .
H43 H 0.700996 0.221151 0.194709 0.072 Uiso 1 1 calc R . . . .
C44 C 0.64200(19) 0.2747(2) 0.2394(3) 0.0707(12) Uani 1 1 d . . . . .
H44 H 0.605863 0.247655 0.220970 0.085 Uiso 1 1 calc R . . . .
C45 C 0.63714(19) 0.3291(2) 0.2799(3) 0.0689(12) Uani 1 1 d . . . . .
H45 H 0.598067 0.338389 0.288316 0.083 Uiso 1 1 calc R . . . .
C46 C 0.69126(17) 0.37192(18) 0.3096(2) 0.0535(9) Uani 1 1 d . . . . .
C47 C 0.6937(2) 0.4316(2) 0.3502(3) 0.0649(11) Uani 1 1 d . . . . .
H47 H 0.656787 0.446427 0.360048 0.078 Uiso 1 1 calc R . . . .
C48 C 0.7497(2) 0.46673(18) 0.3745(3) 0.0619(10) Uani 1 1 d . . . . .
H48 H 0.750281 0.505233 0.401288 0.074 Uiso 1 1 calc R . . . .
C49 C 0.80749(18) 0.44719(16) 0.3607(2) 0.0520(8) Uani 1 1 d . . . . .
H49 H 0.845020 0.472516 0.377746 0.062 Uiso 1 1 calc R . . . .
C50 C 0.80698(16) 0.39076(15) 0.3221(2) 0.0444(7) Uani 1 1 d . . . . .
C51 C 0.74814(16) 0.35402(15) 0.2959(2) 0.0462(8) Uani 1 1 d . . . . .
C52 C 1.1118(2) 0.1922(2) 0.2129(3) 0.0770(13) Uani 1 1 d . . . . .
H52 H 1.095994 0.163490 0.243051 0.092 Uiso 1 1 calc R . . . .
C53 C 1.1638(2) 0.1750(3) 0.1872(4) 0.102(2) Uani 1 1 d . . . . .
C54 C 1.1875(3) 0.2153(4) 0.1436(5) 0.126(3) Uani 1 1 d . . . . .
H54 H 1.221940 0.203790 0.126007 0.152 Uiso 1 1 calc R . . . .
C55 C 1.1602(3) 0.2730(4) 0.1257(4) 0.112(2) Uani 1 1 d . . . . .
H55 H 1.176071 0.301813 0.095905 0.134 Uiso 1 1 calc R . . . .
C56 C 1.1080(2) 0.2897(3) 0.1519(3) 0.0849(14) Uani 1 1 d . . . . .
H56 H 1.089441 0.329581 0.139207 0.102 Uiso 1 1 calc R . . . .
C57 C 0.85105(16) 0.20410(15) 0.1907(2) 0.0459(8) Uani 1 1 d . . . . .
C58 C 0.85956(18) 0.15159(16) 0.2442(2) 0.0536(9) Uani 1 1 d . . . . .
C59 C 0.8813(3) 0.1569(2) 0.3414(3) 0.0802(13) Uani 1 1 d . . . . .
H59A H 0.920776 0.182854 0.361853 0.096 Uiso 1 1 calc R . . . .
H59B H 0.847019 0.179377 0.354070 0.096 Uiso 1 1 calc R . . . .
C60 C 0.8952(5) 0.1009(3) 0.3916(4) 0.174(4) Uani 1 1 d . . . . .
H60A H 0.855637 0.076204 0.376754 0.262 Uiso 1 1 calc GR . . . .
H60B H 0.910915 0.111412 0.452252 0.262 Uiso 1 1 calc GR . . . .
H60C H 0.928596 0.077364 0.379582 0.262 Uiso 1 1 calc GR . . . .
C61 C 0.8431(2) 0.09399(17) 0.2016(3) 0.0683(11) Uani 1 1 d . . . . .
H61 H 0.849194 0.057429 0.234446 0.082 Uiso 1 1 calc R . . . .
C62 C 0.8183(2) 0.08980(19) 0.1130(3) 0.0711(12) Uani 1 1 d . . . . .
H62 H 0.806999 0.050747 0.086479 0.085 Uiso 1 1 calc R . . . .
C63 C 0.8101(2) 0.1418(2) 0.0637(3) 0.0719(12) Uani 1 1 d . . . . .
H63 H 0.793604 0.137947 0.003514 0.086 Uiso 1 1 calc R . . . .
C64 C 0.8258(2) 0.20135(18) 0.1009(3) 0.0605(10) Uani 1 1 d . . . . .
C65 C 0.8134(3) 0.2585(2) 0.0433(3) 0.1023(18) Uani 1 1 d . . . . .
H65A H 0.833860 0.294475 0.079121 0.123 Uiso 1 1 calc R . . . .
H65B H 0.835132 0.252466 0.002155 0.123 Uiso 1 1 calc R . . . .
C66 C 0.7466(4) 0.2725(3) -0.0031(5) 0.161(3) Uani 1 1 d . . . . .
H66A H 0.742643 0.295613 -0.054624 0.241 Uiso 1 1 calc GR . . . .
H66B H 0.729707 0.297293 0.032547 0.241 Uiso 1 1 calc GR . . . .
H66C H 0.721807 0.234158 -0.019093 0.241 Uiso 1 1 calc GR . . . .
C67 C 0.96420(16) 0.39839(14) 0.3375(2) 0.0439(7) Uani 1 1 d . . . . .
C68 C 0.9620(2) 0.45464(17) 0.2955(3) 0.0583(9) Uani 1 1 d . . . . .
C69 C 0.9111(3) 0.4671(2) 0.2066(3) 0.0885(15) Uani 1 1 d . . . . .
H69C H 0.916892 0.435127 0.168320 0.106 Uiso 0.5 1 calc R . P D 2
H69D H 0.868087 0.459777 0.210258 0.106 Uiso 0.5 1 calc R . P D 2
H69A H 0.874324 0.490592 0.211561 0.106 Uiso 0.5 1 calc R . P E 1
H69B H 0.894168 0.427729 0.177480 0.106 Uiso 0.5 1 calc R . P E 1
C70B C 0.9073(12) 0.5223(11) 0.1663(15) 0.232(11) Uiso 0.5 1 d . . P F 2
H70A H 0.870367 0.545816 0.168898 0.348 Uiso 0.5 1 calc GR . P F 2
H70B H 0.901422 0.515090 0.106568 0.348 Uiso 0.5 1 calc GR . P F 2
H70C H 0.947423 0.545569 0.194325 0.348 Uiso 0.5 1 calc GR . P F 2
C71 C 1.0083(3) 0.50096(19) 0.3406(4) 0.0774(13) Uani 1 1 d . . . . .
H71 H 1.009019 0.539346 0.314162 0.093 Uiso 1 1 calc R . . . .
C72 C 1.0520(2) 0.4898(2) 0.4229(4) 0.0803(14) Uani 1 1 d . . . . .
H72 H 1.082097 0.520868 0.452093 0.096 Uiso 1 1 calc R . . . .
C73 C 1.0525(2) 0.4340(2) 0.4630(3) 0.0700(12) Uani 1 1 d . . . . .
H73 H 1.083082 0.427596 0.519013 0.084 Uiso 1 1 calc R . . . .
C74 C 1.00842(17) 0.38662(17) 0.4224(2) 0.0514(9) Uani 1 1 d . . . . .
C75 C 1.0065(2) 0.3280(2) 0.4705(3) 0.0716(11) Uani 1 1 d . . . . .
H75A H 1.050850 0.318460 0.510866 0.086 Uiso 1 1 calc R . . . .
H75B H 0.992009 0.293481 0.429573 0.086 Uiso 1 1 calc R . . . .
C76 C 0.9610(3) 0.3330(3) 0.5200(4) 0.0964(16) Uani 1 1 d . . . . .
H76A H 0.916920 0.342153 0.480419 0.145 Uiso 1 1 calc GR . . . .
H76B H 0.976022 0.366093 0.562204 0.145 Uiso 1 1 calc GR . . . .
H76C H 0.961011 0.293985 0.549110 0.145 Uiso 1 1 calc GR . . . .
C38A C 0.2054(5) 0.4254(4) 0.0660(6) 0.076(2) Uiso 0.5 1 d . . P C 1
H38D H 0.204874 0.402328 0.115647 0.114 Uiso 0.5 1 calc GR . P C 1
H38E H 0.188213 0.399439 0.015097 0.114 Uiso 0.5 1 calc GR . P C 1
H38F H 0.178371 0.462271 0.058284 0.114 Uiso 0.5 1 calc GR . P C 1
C70A C 0.9450(6) 0.5067(5) 0.1515(8) 0.095(3) Uiso 0.5 1 d . . P F 1
H70D H 0.955263 0.548200 0.175569 0.143 Uiso 0.5 1 calc GR . P F 1
H70E H 0.914966 0.509532 0.092152 0.143 Uiso 0.5 1 calc GR . P F 1
H70F H 0.984957 0.486159 0.153960 0.143 Uiso 0.5 1 calc GR . P F 1
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'
Cl Cl 0.1484 0.1585 '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'
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
Cl1 Pd1 Cl2 176.69(4) . . ?
N3 Pd1 Cl1 89.35(9) . . ?
N3 Pd1 Cl2 88.29(9) . . ?
C1 Pd1 Cl1 90.75(10) . . ?
C1 Pd1 Cl2 91.79(10) . . ?
C1 Pd1 N3 175.28(12) . . ?
C1 N1 C2 109.5(3) . . ?
C1 N1 C26 126.8(3) . . ?
C2 N1 C26 123.6(3) . . ?
C1 N2 C3 109.4(2) . . ?
C1 N2 C29 126.5(3) . . ?
C3 N2 C29 123.9(3) . . ?
C14 N3 Pd1 118.8(3) . . ?
C18 N3 Pd1 122.5(2) . . ?
C18 N3 C14 118.6(3) . . ?
N1 C1 Pd1 130.9(2) . . ?
N1 C1 N2 106.1(3) . . ?
N2 C1 Pd1 122.9(2) . . ?
N1 C2 C12 142.3(3) . . ?
C3 C2 N1 107.0(3) . . ?
C3 C2 C12 110.5(3) . . ?
N2 C3 C4 141.6(3) . . ?
C2 C3 N2 108.0(3) . . ?
C2 C3 C4 110.4(3) . . ?
C5 C4 C3 137.7(3) . . ?
C5 C4 C13 119.1(3) . . ?
C13 C4 C3 103.2(3) . . ?
C4 C5 H5 121.1 . . ?
C4 C5 C6 117.8(4) . . ?
C6 C5 H5 121.1 . . ?
C5 C6 H6 118.6 . . ?
C7 C6 C5 122.8(4) . . ?
C7 C6 H6 118.6 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.0(3) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C9 128.5(3) . . ?
C13 C8 C7 116.1(3) . . ?
C13 C8 C9 115.4(3) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 118.6 . . ?
C9 C10 C11 122.9(4) . . ?
C11 C10 H10 118.6 . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.6(4) . . ?
C12 C11 H11 120.7 . . ?
C11 C12 C2 138.7(3) . . ?
C11 C12 C13 118.6(3) . . ?
C13 C12 C2 102.7(3) . . ?
C4 C13 C12 113.1(3) . . ?
C8 C13 C4 123.3(3) . . ?
C8 C13 C12 123.6(3) . . ?
N3 C14 H14 119.1 . . ?
N3 C14 C15 121.8(4) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 121.1 . . ?
C15 C16 C17 117.9(4) . . ?
C17 C16 H16 121.1 . . ?
C16 C17 Cl3 122.0(3) . . ?
C16 C17 C18 120.0(4) . . ?
C18 C17 Cl3 118.0(4) . . ?
N3 C18 C17 121.6(4) . . ?
N3 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C22 C19 C20 120.6(5) . . ?
C26 C19 C20 123.2(4) . . ?
C26 C19 C22 116.2(5) . . ?
C19 C20 H20A 108.5 . . ?
C19 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C21 C20 C19 115.2(6) . . ?
C21 C20 H20A 108.5 . . ?
C21 C20 H20B 108.5 . . ?
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 . . ?
C19 C22 H22 119.2 . . ?
C23 C22 C19 121.6(5) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.4(4) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(5) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C27 121.6(4) . . ?
C26 C25 C24 116.3(4) . . ?
C26 C25 C27 122.1(3) . . ?
C19 C26 N1 117.8(4) . . ?
C19 C26 C25 123.8(3) . . ?
C25 C26 N1 118.3(3) . . ?
C25 C27 H27A 107.4 . . ?
C25 C27 H27B 107.4 . . ?
H27A C27 H27B 106.9 . . ?
C28 C27 C25 119.7(5) . . ?
C28 C27 H27A 107.4 . . ?
C28 C27 H27B 107.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N2 118.1(3) . . ?
C30 C29 C36 123.8(3) . . ?
C36 C29 N2 118.1(3) . . ?
C29 C30 C31 124.3(3) . . ?
C29 C30 C33 116.7(4) . . ?
C33 C30 C31 118.9(4) . . ?
C30 C31 H31A 108.7 . . ?
C30 C31 H31B 108.7 . . ?
C30 C31 C32 114.3(4) . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33 119.5 . . ?
C34 C33 C30 121.0(4) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.7(4) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.7(4) . . ?
C36 C35 H35 119.6 . . ?
C29 C36 C35 117.1(3) . . ?
C29 C36 C37 122.8(3) . . ?
C35 C36 C37 120.1(4) . . ?
C36 C37 H37C 107.2 . . ?
C36 C37 H37D 107.2 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 C38A 110.8(5) . . ?
H37C C37 H37D 106.8 . . ?
H37A C37 H37B 108.1 . . ?
C38B C37 C36 120.5(9) . . ?
C38B C37 H37C 107.2 . . ?
C38B C37 H37D 107.2 . . ?
C38A C37 H37A 109.5 . . ?
C38A C37 H37B 109.5 . . ?
C37 C38B H38A 109.5 . . ?
C37 C38B H38B 109.5 . . ?
C37 C38B H38C 109.5 . . ?
H38A C38B H38B 109.5 . . ?
H38A C38B H38C 109.5 . . ?
H38B C38B H38C 109.5 . . ?
Cl4 Pd2 Cl5 179.13(4) . . ?
N6 Pd2 Cl4 90.02(11) . . ?
N6 Pd2 Cl5 90.81(11) . . ?
C39 Pd2 Cl4 87.18(10) . . ?
C39 Pd2 Cl5 91.98(10) . . ?
C39 Pd2 N6 177.00(14) . . ?
C39 N4 C40 109.5(3) . . ?
C39 N4 C57 127.1(3) . . ?
C40 N4 C57 123.3(3) . . ?
C39 N5 C41 109.8(3) . . ?
C39 N5 C67 127.4(3) . . ?
C41 N5 C67 122.6(2) . . ?
C52 N6 Pd2 120.5(3) . . ?
C52 N6 C56 118.7(4) . . ?
C56 N6 Pd2 120.7(3) . . ?
N4 C39 Pd2 126.3(2) . . ?
N4 C39 N5 106.0(3) . . ?
N5 C39 Pd2 127.4(2) . . ?
N4 C40 C42 142.2(3) . . ?
C41 C40 N4 107.7(3) . . ?
C41 C40 C42 110.2(3) . . ?
N5 C41 C50 142.3(3) . . ?
C40 C41 N5 107.0(3) . . ?
C40 C41 C50 110.7(3) . . ?
C43 C42 C40 137.8(3) . . ?
C43 C42 C51 119.2(3) . . ?
C51 C42 C40 103.0(3) . . ?
C42 C43 H43 120.9 . . ?
C42 C43 C44 118.3(4) . . ?
C44 C43 H43 120.9 . . ?
C43 C44 H44 118.7 . . ?
C45 C44 C43 122.6(4) . . ?
C45 C44 H44 118.7 . . ?
C44 C45 H45 119.6 . . ?
C44 C45 C46 120.7(4) . . ?
C46 C45 H45 119.6 . . ?
C45 C46 C47 127.9(4) . . ?
C51 C46 C45 116.0(4) . . ?
C51 C46 C47 116.1(3) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.2(3) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 118.6 . . ?
C47 C48 C49 122.7(4) . . ?
C49 C48 H48 118.6 . . ?
C48 C49 H49 120.6 . . ?
C50 C49 C48 118.7(4) . . ?
C50 C49 H49 120.6 . . ?
C49 C50 C41 138.5(3) . . ?
C49 C50 C51 118.7(3) . . ?
C51 C50 C41 102.8(3) . . ?
C42 C51 C50 113.3(3) . . ?
C46 C51 C42 123.1(3) . . ?
C46 C51 C50 123.5(3) . . ?
N6 C52 H52 119.4 . . ?
N6 C52 C53 121.2(5) . . ?
C53 C52 H52 119.4 . . ?
C52 C53 Cl6 119.0(5) . . ?
C54 C53 Cl6 120.3(5) . . ?
C54 C53 C52 120.6(6) . . ?
C53 C54 H54 120.8 . . ?
C53 C54 C55 118.5(5) . . ?
C55 C54 H54 120.8 . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.3(6) . . ?
C56 C55 H55 119.8 . . ?
N6 C56 C55 120.7(6) . . ?
N6 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C58 C57 N4 117.3(3) . . ?
C64 C57 N4 118.9(3) . . ?
C64 C57 C58 123.7(3) . . ?
C57 C58 C59 122.3(3) . . ?
C61 C58 C57 115.8(4) . . ?
C61 C58 C59 121.8(4) . . ?
C58 C59 H59A 107.7 . . ?
C58 C59 H59B 107.7 . . ?
H59A C59 H59B 107.1 . . ?
C60 C59 C58 118.5(4) . . ?
C60 C59 H59A 107.7 . . ?
C60 C59 H59B 107.7 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C61 H61 119.1 . . ?
C62 C61 C58 121.7(4) . . ?
C62 C61 H61 119.1 . . ?
C61 C62 H62 119.7 . . ?
C63 C62 C61 120.5(4) . . ?
C63 C62 H62 119.7 . . ?
C62 C63 H63 119.2 . . ?
C62 C63 C64 121.6(4) . . ?
C64 C63 H63 119.2 . . ?
C57 C64 C63 116.6(4) . . ?
C57 C64 C65 123.6(4) . . ?
C63 C64 C65 119.8(4) . . ?
C64 C65 H65A 108.5 . . ?
C64 C65 H65B 108.5 . . ?
H65A C65 H65B 107.5 . . ?
C66 C65 C64 115.3(5) . . ?
C66 C65 H65A 108.5 . . ?
C66 C65 H65B 108.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 N5 119.0(3) . . ?
C68 C67 C74 123.1(3) . . ?
C74 C67 N5 117.8(3) . . ?
C67 C68 C69 121.7(4) . . ?
C67 C68 C71 117.1(4) . . ?
C71 C68 C69 121.3(4) . . ?
C68 C69 H69C 106.8 . . ?
C68 C69 H69D 106.8 . . ?
C68 C69 H69A 109.9 . . ?
C68 C69 H69B 109.9 . . ?
C68 C69 C70A 108.8(6) . . ?
H69C C69 H69D 106.7 . . ?
H69A C69 H69B 108.3 . . ?
C70B C69 C68 122.1(11) . . ?
C70B C69 H69C 106.8 . . ?
C70B C69 H69D 106.8 . . ?
C70A C69 H69A 109.9 . . ?
C70A C69 H69B 109.9 . . ?
C69 C70B H70A 109.5 . . ?
C69 C70B H70B 109.5 . . ?
C69 C70B H70C 109.5 . . ?
H70A C70B H70B 109.5 . . ?
H70A C70B H70C 109.5 . . ?
H70B C70B H70C 109.5 . . ?
C68 C71 H71 119.8 . . ?
C72 C71 C68 120.4(4) . . ?
C72 C71 H71 119.8 . . ?
C71 C72 H72 119.4 . . ?
C73 C72 C71 121.1(4) . . ?
C73 C72 H72 119.4 . . ?
C72 C73 H73 119.3 . . ?
C72 C73 C74 121.4(4) . . ?
C74 C73 H73 119.3 . . ?
C67 C74 C75 122.8(3) . . ?
C73 C74 C67 116.9(4) . . ?
C73 C74 C75 120.1(4) . . ?
C74 C75 H75A 109.0 . . ?
C74 C75 H75B 109.0 . . ?
C74 C75 C76 112.7(4) . . ?
H75A C75 H75B 107.8 . . ?
C76 C75 H75A 109.0 . . ?
C76 C75 H75B 109.0 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C37 C38A H38D 109.5 . . ?
C37 C38A H38E 109.5 . . ?
C37 C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C69 C70A H70D 109.5 . . ?
C69 C70A H70E 109.5 . . ?
C69 C70A H70F 109.5 . . ?
H70D C70A H70E 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 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
Pd1 Cl1 2.2977(10) . ?
Pd1 Cl2 2.3006(10) . ?
Pd1 N3 2.091(3) . ?
Pd1 C1 1.968(3) . ?
Cl3 C17 1.728(5) . ?
N1 C1 1.359(4) . ?
N1 C2 1.391(4) . ?
N1 C26 1.448(4) . ?
N2 C1 1.369(4) . ?
N2 C3 1.376(4) . ?
N2 C29 1.443(4) . ?
N3 C14 1.332(5) . ?
N3 C18 1.326(4) . ?
C2 C3 1.348(4) . ?
C2 C12 1.456(4) . ?
C3 C4 1.458(4) . ?
C4 C5 1.372(5) . ?
C4 C13 1.408(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.419(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.353(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.405(5) . ?
C8 C9 1.413(5) . ?
C8 C13 1.400(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.358(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.416(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.351(5) . ?
C12 C13 1.430(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.373(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.359(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.370(7) . ?
C17 C18 1.375(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.501(7) . ?
C19 C22 1.399(6) . ?
C19 C26 1.390(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.457(8) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C23 1.349(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.368(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.406(5) . ?
C25 C26 1.397(6) . ?
C25 C27 1.494(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.445(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.382(5) . ?
C29 C36 1.390(5) . ?
C30 C31 1.508(6) . ?
C30 C33 1.399(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.512(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33 0.9300 . ?
C33 C34 1.376(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.369(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.397(5) . ?
C36 C37 1.495(5) . ?
C37 H37C 0.9700 . ?
C37 H37D 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38B 1.292(17) . ?
C37 C38A 1.564(10) . ?
C38B H38A 0.9600 . ?
C38B H38B 0.9600 . ?
C38B H38C 0.9600 . ?
Pd2 Cl4 2.2810(12) . ?
Pd2 Cl5 2.3075(11) . ?
Pd2 N6 2.138(3) . ?
Pd2 C39 1.961(3) . ?
Cl6 C53 1.711(6) . ?
N4 C39 1.363(4) . ?
N4 C40 1.380(4) . ?
N4 C57 1.448(4) . ?
N5 C39 1.363(4) . ?
N5 C41 1.382(4) . ?
N5 C67 1.450(4) . ?
N6 C52 1.327(5) . ?
N6 C56 1.343(6) . ?
C40 C41 1.356(4) . ?
C40 C42 1.461(5) . ?
C41 C50 1.455(4) . ?
C42 C43 1.369(5) . ?
C42 C51 1.419(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.407(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.360(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.424(6) . ?
C46 C47 1.429(6) . ?
C46 C51 1.389(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.357(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.417(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.359(5) . ?
C50 C51 1.423(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.394(6) . ?
C53 C54 1.340(9) . ?
C54 H54 0.9300 . ?
C54 C55 1.348(9) . ?
C55 H55 0.9300 . ?
C55 C56 1.399(7) . ?
C56 H56 0.9300 . ?
C57 C58 1.395(5) . ?
C57 C64 1.381(5) . ?
C58 C59 1.504(6) . ?
C58 C61 1.394(5) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.419(8) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61 0.9300 . ?
C61 C62 1.366(6) . ?
C62 H62 0.9300 . ?
C62 C63 1.347(6) . ?
C63 H63 0.9300 . ?
C63 C64 1.395(5) . ?
C64 C65 1.507(6) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.399(8) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 C68 1.377(5) . ?
C67 C74 1.400(5) . ?
C68 C69 1.501(6) . ?
C68 C71 1.410(6) . ?
C69 H69C 0.9700 . ?
C69 H69D 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70B 1.34(2) . ?
C69 C70A 1.605(12) . ?
C70B H70A 0.9600 . ?
C70B H70B 0.9600 . ?
C70B H70C 0.9600 . ?
C71 H71 0.9300 . ?
C71 C72 1.363(7) . ?
C72 H72 0.9300 . ?
C72 C73 1.358(6) . ?
C73 H73 0.9300 . ?
C73 C74 1.383(5) . ?
C74 C75 1.490(5) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.500(6) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C38A H38D 0.9600 . ?
C38A H38E 0.9600 . ?
C38A H38F 0.9600 . ?
C70A H70D 0.9600 . ?
C70A H70E 0.9600 . ?
C70A H70F 0.9600 . ?
