#------------------------------------------------------------------------------
#$Date: 2024-09-06 03:45:45 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294562 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/67/7716742.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_7716742
loop_
_publ_author_name
'Bhowmik, Saumitra'
'Sengupta, Arunava'
'Mukherjee, Rabindranath'
_publ_section_title
;
 Ni(II) and Pd(II) complexes of a new redox-active pentadentate
 azo-appended 2-aminophenol ligand: Pd(II)-assisted intraligand
 cyclization forms a phenoxazinyl ring.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14046
_journal_page_last               14064
_journal_paper_doi               10.1039/d4dt01513d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         '2(C40 H47 N4 O2 Pd)'
_chemical_formula_sum            'C80 H94 N8 O4 Pd2'
_chemical_formula_weight         1444.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-04-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-05-23 deposited with the CCDC.	2024-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                103.105(2)
_cell_angle_beta                 112.102(2)
_cell_angle_gamma                110.877(2)
_cell_formula_units_Z            2
_cell_length_a                   13.9262(9)
_cell_length_b                   18.0565(11)
_cell_length_c                   18.0843(18)
_cell_measurement_reflns_used    14129
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.462
_cell_measurement_theta_min      2.296
_cell_volume                     3578.4(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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            56737
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.462
_diffrn_reflns_theta_min         2.296
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.894
_exptl_transmission_factor_min   0.676
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         17980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0421
_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)+(0.0216P)²+5.0752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0929
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14129
_reflns_number_total             17980
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01513d2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7716740--7716743.cif.'
_cod_database_code               7716742
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C62(H62), C13(H13), C28(H28), C16(H16), C63(H63), C68(H68),
 C64(H64), C74(H74), C19(H19), C22(H22), C17(H17), C53(H53), C23(H23), C18(H18),
  C58(H58), C57(H57), C7(H7), C34(H34), C47(H47), C59(H59), C56(H56)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C46(H46A,H46B,H46C), C50(H50A,H50B,H50C), C44(H44A,H44B,
 H44C), C51(H51A,H51B,H51C), C45(H45A,H45B,H45C), C77(H77A,H77B,H77C), C38(H38A,
 H38B,H38C), C52(H52A,H52B,H52C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C39(H39A,H39B,H39C), C4(H4A,H4B,H4C), C73(H73A,H73B,H73C), C5(H5A,H5B,H5C),
 C79(H79A,H79B,H79C), C78(H78A,H78B,H78C), C37(H37A,H37B,H37C), C32(H32A,H32B,
 H32C), C71(H71A,H71B,H71C), C6(H6A,H6B,H6C), C72(H72A,H72B,H72C), C31(H31A,
 H31B,H31C), C33(H33A,H33B,H33C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.78237(2) 0.41406(2) 0.35625(2) 0.01350(5) Uani 1 1 d . . . . .
Pd2 Pd 0.48800(2) 0.29627(2) 0.41245(2) 0.01368(5) Uani 1 1 d . . . . .
O3 O 0.42642(16) 0.19667(12) 0.44392(12) 0.0163(4) Uani 1 1 d . . . . .
O1 O 0.75786(16) 0.42903(12) 0.24355(12) 0.0165(4) Uani 1 1 d . . . . .
O4 O 0.70871(17) 0.56154(12) 0.67743(12) 0.0180(4) Uani 1 1 d . . . . .
O2 O 0.99082(17) 0.69548(12) 0.60544(12) 0.0196(4) Uani 1 1 d . . . . .
N3 N 0.80568(19) 0.38776(15) 0.45835(14) 0.0151(4) Uani 1 1 d . . . . .
N8 N 0.59830(19) 0.40074(15) 0.53411(14) 0.0158(5) Uani 1 1 d . . . . .
N4 N 0.86153(19) 0.54061(14) 0.44980(14) 0.0153(5) Uani 1 1 d . . . . .
N7 N 0.52857(19) 0.38886(15) 0.37335(14) 0.0148(4) Uani 1 1 d . . . . .
N2 N 0.7648(2) 0.31340(15) 0.46274(15) 0.0170(5) Uani 1 1 d . . . . .
N1 N 0.71598(19) 0.29173(15) 0.28106(14) 0.0150(4) Uani 1 1 d . . . . .
N5 N 0.37771(19) 0.20669(14) 0.29174(14) 0.0143(4) Uani 1 1 d . . . . .
N6 N 0.50696(19) 0.38271(15) 0.29504(14) 0.0160(5) Uani 1 1 d . . . . .
C26 C 0.9011(2) 0.54082(18) 0.53179(17) 0.0152(5) Uani 1 1 d . . . . .
C80 C 0.7117(2) 0.48991(17) 0.69169(18) 0.0161(5) Uani 1 1 d . . . . .
C24 C 0.9963(2) 0.61461(19) 0.69070(18) 0.0180(6) Uani 1 1 d . . . . .
H24 H 1.035810 0.665578 0.741277 0.022 Uiso 1 1 calc R . . . .
C66 C 0.6183(2) 0.47604(17) 0.52380(17) 0.0153(5) Uani 1 1 d . . . . .
C62 C 0.6027(2) 0.54869(18) 0.42498(19) 0.0194(6) Uani 1 1 d . . . . .
H62 H 0.578638 0.546632 0.368768 0.023 Uiso 1 1 calc R . . . .
C21 C 0.8745(2) 0.46066(17) 0.53918(17) 0.0153(5) Uani 1 1 d . . . . .
C15 C 0.6670(2) 0.22495(18) 0.30038(17) 0.0154(5) Uani 1 1 d . . . . .
C25 C 0.9624(2) 0.61667(18) 0.60940(18) 0.0166(5) Uani 1 1 d . . . . .
C20 C 0.6936(2) 0.23784(18) 0.38935(17) 0.0160(5) Uani 1 1 d . . . . .
C67 C 0.6544(2) 0.40918(18) 0.61993(17) 0.0160(5) Uani 1 1 d . . . . .
C13 C 0.7224(2) 0.21316(17) 0.15294(17) 0.0155(5) Uani 1 1 d . . . . .
H13 H 0.718478 0.167578 0.169669 0.019 Uiso 1 1 calc R . . . .
C8 C 0.7316(2) 0.21118(18) 0.07883(17) 0.0166(5) Uani 1 1 d . . . . .
C61 C 0.5821(2) 0.47261(18) 0.43800(18) 0.0159(5) Uani 1 1 d . . . . .
C28 C 0.8225(3) 0.62364(19) 0.36600(19) 0.0191(6) Uani 1 1 d . . . . .
H28 H 0.781816 0.573825 0.314090 0.023 Uiso 1 1 calc R . . . .
C16 C 0.5826(2) 0.13810(18) 0.23442(18) 0.0172(5) Uani 1 1 d . . . . .
H16 H 0.561737 0.126906 0.176214 0.021 Uiso 1 1 calc R . . . .
C63 C 0.6594(2) 0.62754(18) 0.49678(19) 0.0197(6) Uani 1 1 d . . . . .
H63 H 0.672681 0.678175 0.487859 0.024 Uiso 1 1 calc R . . . .
C68 C 0.6597(2) 0.33765(18) 0.63491(18) 0.0171(5) Uani 1 1 d . . . . .
H68 H 0.619395 0.283582 0.587900 0.020 Uiso 1 1 calc R . . . .
C75 C 0.7727(2) 0.50133(18) 0.77842(17) 0.0173(5) Uani 1 1 d . . . . .
C27 C 0.8767(2) 0.61983(18) 0.44662(18) 0.0159(5) Uani 1 1 d . . . . .
C54 C 0.2967(2) 0.13045(18) 0.28903(17) 0.0151(5) Uani 1 1 d . . . . .
C14 C 0.7191(2) 0.28271(18) 0.20281(17) 0.0151(5) Uani 1 1 d . . . . .
C1 C 0.7346(2) 0.35690(17) 0.18365(17) 0.0148(5) Uani 1 1 d . . . . .
C64 C 0.6971(2) 0.63293(18) 0.58215(19) 0.0184(6) Uani 1 1 d . . . . .
H64 H 0.735749 0.686418 0.629609 0.022 Uiso 1 1 calc R . . . .
C74 C 0.7783(2) 0.42866(18) 0.78904(18) 0.0185(6) Uani 1 1 d . . . . .
H74 H 0.820231 0.434569 0.845936 0.022 Uiso 1 1 calc R . . . .
C19 C 0.6415(3) 0.16457(18) 0.40630(19) 0.0195(6) Uani 1 1 d . . . . .
H19 H 0.662457 0.172833 0.463986 0.023 Uiso 1 1 calc R . . . .
C41 C 0.3292(2) 0.12813(17) 0.37245(17) 0.0152(5) Uani 1 1 d . . . . .
C65 C 0.6758(2) 0.55752(18) 0.59457(18) 0.0166(5) Uani 1 1 d . . . . .
C22 C 0.9098(2) 0.45748(19) 0.62064(18) 0.0183(6) Uani 1 1 d . . . . .
H22 H 0.893455 0.404570 0.625117 0.022 Uiso 1 1 calc R . . . .
C35 C 0.9545(2) 0.77741(18) 0.52412(18) 0.0178(6) Uani 1 1 d . . . . .
C17 C 0.5317(2) 0.07119(19) 0.25391(19) 0.0202(6) Uani 1 1 d . . . . .
H17 H 0.475368 0.016163 0.208670 0.024 Uiso 1 1 calc R . . . .
C53 C 0.1883(2) 0.06502(18) 0.21489(17) 0.0159(5) Uani 1 1 d . . . . .
H53 H 0.165044 0.070204 0.161761 0.019 Uiso 1 1 calc R . . . .
C9 C 0.7384(2) 0.13539(18) 0.02680(18) 0.0177(5) Uani 1 1 d . . . . .
C10 C 0.8379(3) 0.12298(19) 0.0874(2) 0.0233(6) Uani 1 1 d . . . . .
H10A H 0.912749 0.175155 0.114281 0.035 Uiso 1 1 calc GR . . . .
H10B H 0.840405 0.075037 0.053606 0.035 Uiso 1 1 calc GR . . . .
H10C H 0.822670 0.110986 0.132100 0.035 Uiso 1 1 calc GR . . . .
C23 C 0.9699(2) 0.53448(19) 0.69521(18) 0.0199(6) Uani 1 1 d . . . . .
H23 H 0.993127 0.532443 0.749793 0.024 Uiso 1 1 calc R . . . .
C40 C 0.9407(2) 0.69686(18) 0.52438(18) 0.0175(5) Uani 1 1 d . . . . .
C69 C 0.7250(2) 0.34714(18) 0.71988(18) 0.0184(6) Uani 1 1 d . . . . .
C29 C 0.8291(3) 0.70147(19) 0.36297(19) 0.0207(6) Uani 1 1 d . . . . .
C18 C 0.5628(3) 0.08370(19) 0.34155(19) 0.0222(6) Uani 1 1 d . . . . .
H18 H 0.529684 0.037119 0.354300 0.027 Uiso 1 1 calc R . . . .
C76 C 0.8271(2) 0.58664(18) 0.85814(18) 0.0187(6) Uani 1 1 d . . . . .
C48 C 0.1152(2) -0.00721(18) 0.21959(17) 0.0164(5) Uani 1 1 d . . . . .
C46 C 0.2017(3) -0.03842(19) 0.45872(18) 0.0211(6) Uani 1 1 d . . . . .
H46A H 0.229875 -0.041821 0.514465 0.032 Uiso 1 1 calc GR . . . .
H46B H 0.189874 -0.087942 0.415352 0.032 Uiso 1 1 calc GR . . . .
H46C H 0.127786 -0.038058 0.441751 0.032 Uiso 1 1 calc GR . . . .
C50 C -0.0008(3) -0.16826(19) 0.12679(19) 0.0231(6) Uani 1 1 d . . . . .
H50A H 0.062322 -0.165421 0.115650 0.035 Uiso 1 1 calc GR . . . .
H50B H -0.075350 -0.215231 0.077806 0.035 Uiso 1 1 calc GR . . . .
H50C H 0.011945 -0.178116 0.178831 0.035 Uiso 1 1 calc GR . . . .
C58 C 0.4053(3) 0.2403(2) 0.07623(19) 0.0222(6) Uani 1 1 d . . . . .
H58 H 0.408499 0.246928 0.027553 0.027 Uiso 1 1 calc R . . . .
C57 C 0.3488(2) 0.1561(2) 0.07297(18) 0.0202(6) Uani 1 1 d . . . . .
H57 H 0.317280 0.107245 0.022311 0.024 Uiso 1 1 calc R . . . .
C44 C 0.3121(3) 0.1234(2) 0.53713(18) 0.0216(6) Uani 1 1 d . . . . .
H44A H 0.240745 0.127661 0.517460 0.032 Uiso 1 1 calc GR . . . .
H44B H 0.376412 0.176142 0.548004 0.032 Uiso 1 1 calc GR . . . .
H44C H 0.330746 0.114958 0.590280 0.032 Uiso 1 1 calc GR . . . .
C7 C 0.7296(2) 0.27887(18) 0.05403(18) 0.0181(6) Uani 1 1 d . . . . .
H7 H 0.729264 0.275917 0.001914 0.022 Uiso 1 1 calc R . . . .
C43 C 0.2937(2) 0.04565(18) 0.46606(17) 0.0165(5) Uani 1 1 d . . . . .
C51 C -0.0248(3) -0.06921(19) 0.05527(18) 0.0224(6) Uani 1 1 d . . . . .
H51A H -0.027994 -0.016055 0.061317 0.034 Uiso 1 1 calc GR . . . .
H51B H -0.098858 -0.117440 0.006994 0.034 Uiso 1 1 calc GR . . . .
H51C H 0.038618 -0.066158 0.044473 0.034 Uiso 1 1 calc GR . . . .
C34 C 0.8973(3) 0.77680(19) 0.44227(19) 0.0208(6) Uani 1 1 d . . . . .
H34 H 0.904384 0.829227 0.439676 0.025 Uiso 1 1 calc R . . . .
C55 C 0.3874(2) 0.21758(18) 0.22313(17) 0.0157(5) Uani 1 1 d . . . . .
C45 C 0.4098(2) 0.04214(19) 0.49372(18) 0.0203(6) Uani 1 1 d . . . . .
H45A H 0.437098 0.039718 0.549945 0.030 Uiso 1 1 calc GR . . . .
H45B H 0.468772 0.093311 0.497495 0.030 Uiso 1 1 calc GR . . . .
H45C H 0.396178 -0.008807 0.451050 0.030 Uiso 1 1 calc GR . . . .
C60 C 0.4512(2) 0.30404(18) 0.22794(17) 0.0170(5) Uani 1 1 d . . . . .
C47 C 0.1533(2) -0.01136(18) 0.30182(18) 0.0171(5) Uani 1 1 d . . . . .
H47 H 0.106302 -0.060858 0.304969 0.021 Uiso 1 1 calc R . . . .
C42 C 0.2563(2) 0.05353(18) 0.37825(17) 0.0149(5) Uani 1 1 d . . . . .
C59 C 0.4544(2) 0.3110(2) 0.15124(18) 0.0209(6) Uani 1 1 d . . . . .
H59 H 0.491628 0.366188 0.153201 0.025 Uiso 1 1 calc R . . . .
C30 C 0.7628(3) 0.7042(2) 0.2747(2) 0.0273(7) Uani 1 1 d . . . . .
C77 C 0.7254(3) 0.5984(2) 0.8618(2) 0.0321(8) Uani 1 1 d . . . . .
H77A H 0.679206 0.601532 0.808825 0.048 Uiso 1 1 calc GR . . . .
H77B H 0.757326 0.651206 0.911336 0.048 Uiso 1 1 calc GR . . . .
H77C H 0.675750 0.549700 0.867431 0.048 Uiso 1 1 calc GR . . . .
C38 C 1.1516(3) 0.8796(2) 0.6659(2) 0.0271(7) Uani 1 1 d . . . . .
H38A H 1.150259 0.831616 0.680886 0.041 Uiso 1 1 calc GR . . . .
H38B H 1.192546 0.931689 0.718636 0.041 Uiso 1 1 calc GR . . . .
H38C H 1.191985 0.887465 0.633083 0.041 Uiso 1 1 calc GR . . . .
C52 C -0.1065(2) -0.0889(2) 0.15470(19) 0.0230(6) Uani 1 1 d . . . . .
H52A H -0.091563 -0.093823 0.209214 0.034 Uiso 1 1 calc GR . . . .
H52B H -0.178701 -0.139570 0.107445 0.034 Uiso 1 1 calc GR . . . .
H52C H -0.113967 -0.037770 0.156804 0.034 Uiso 1 1 calc GR . . . .
C56 C 0.3400(2) 0.14548(18) 0.14259(17) 0.0174(5) Uani 1 1 d . . . . .
H56 H 0.301594 0.089169 0.137798 0.021 Uiso 1 1 calc R . . . .
C2 C 0.7281(2) 0.35035(18) 0.10184(17) 0.0169(5) Uani 1 1 d . . . . .
C49 C -0.0029(2) -0.08194(18) 0.13972(17) 0.0173(5) Uani 1 1 d . . . . .
C11 C 0.7606(3) 0.14874(19) -0.04715(19) 0.0227(6) Uani 1 1 d . . . . .
H11A H 0.695592 0.151537 -0.088456 0.034 Uiso 1 1 calc GR . . . .
H11B H 0.767244 0.100870 -0.076423 0.034 Uiso 1 1 calc GR . . . .
H11C H 0.833010 0.202177 -0.022926 0.034 Uiso 1 1 calc GR . . . .
C12 C 0.6200(3) 0.05152(19) -0.0140(2) 0.0244(6) Uani 1 1 d . . . . .
H12A H 0.606323 0.040912 0.031755 0.037 Uiso 1 1 calc GR . . . .
H12B H 0.623019 0.003360 -0.046831 0.037 Uiso 1 1 calc GR . . . .
H12C H 0.556572 0.057838 -0.052393 0.037 Uiso 1 1 calc GR . . . .
C39 C 0.9579(3) 0.84893(19) 0.6623(2) 0.0228(6) Uani 1 1 d . . . . .
H39A H 0.878602 0.837991 0.627190 0.034 Uiso 1 1 calc GR . . . .
H39B H 0.999487 0.901124 0.715108 0.034 Uiso 1 1 calc GR . . . .
H39C H 0.954591 0.800643 0.677200 0.034 Uiso 1 1 calc GR . . . .
C36 C 1.0237(2) 0.86021(18) 0.61015(19) 0.0199(6) Uani 1 1 d . . . . .
C4 C 0.6324(3) 0.4436(2) 0.0758(2) 0.0253(6) Uani 1 1 d . . . . .
H4A H 0.554811 0.393326 0.038422 0.038 Uiso 1 1 calc GR . . . .
H4B H 0.634842 0.490127 0.057940 0.038 Uiso 1 1 calc GR . . . .
H4C H 0.649127 0.461739 0.135485 0.038 Uiso 1 1 calc GR . . . .
C73 C 0.7499(3) 0.2168(2) 0.6691(2) 0.0332(8) Uani 1 1 d . . . . .
H73A H 0.680945 0.192913 0.612477 0.050 Uiso 1 1 calc GR . . . .
H73B H 0.758097 0.170258 0.682731 0.050 Uiso 1 1 calc GR . . . .
H73C H 0.819257 0.253052 0.668527 0.050 Uiso 1 1 calc GR . . . .
C5 C 0.8485(3) 0.50246(19) 0.12274(19) 0.0229(6) Uani 1 1 d . . . . .
H5A H 0.870781 0.523186 0.183604 0.034 Uiso 1 1 calc GR . . . .
H5B H 0.846077 0.546961 0.102643 0.034 Uiso 1 1 calc GR . . . .
H5C H 0.905746 0.488374 0.115714 0.034 Uiso 1 1 calc GR . . . .
C70 C 0.7362(3) 0.27141(19) 0.73867(18) 0.0219(6) Uani 1 1 d . . . . .
C3 C 0.7256(3) 0.42079(19) 0.06884(18) 0.0197(6) Uani 1 1 d . . . . .
C79 C 0.9013(3) 0.5844(2) 0.94503(18) 0.0261(7) Uani 1 1 d . . . . .
H79A H 0.851601 0.537272 0.952394 0.039 Uiso 1 1 calc GR . . . .
H79B H 0.933637 0.638522 0.993124 0.039 Uiso 1 1 calc GR . . . .
H79C H 0.965010 0.575876 0.943678 0.039 Uiso 1 1 calc GR . . . .
C78 C 0.9125(3) 0.6666(2) 0.8552(2) 0.0305(7) Uani 1 1 d . . . . .
H78A H 0.976946 0.658936 0.854450 0.046 Uiso 1 1 calc GR . . . .
H78B H 0.943269 0.717868 0.906044 0.046 Uiso 1 1 calc GR . . . .
H78C H 0.870554 0.672908 0.803160 0.046 Uiso 1 1 calc GR . . . .
C37 C 1.0330(3) 0.94131(19) 0.5927(2) 0.0233(6) Uani 1 1 d . . . . .
H37A H 1.072226 0.949473 0.559183 0.035 Uiso 1 1 calc GR . . . .
H37B H 1.077798 0.991638 0.647655 0.035 Uiso 1 1 calc GR . . . .
H37C H 0.954727 0.933443 0.560533 0.035 Uiso 1 1 calc GR . . . .
C32 C 0.6312(3) 0.6358(3) 0.2287(2) 0.0404(9) Uani 1 1 d . . . . .
H32A H 0.624020 0.579317 0.221062 0.061 Uiso 1 1 calc GR . . . .
H32B H 0.589530 0.635219 0.172300 0.061 Uiso 1 1 calc GR . . . .
H32C H 0.597672 0.649946 0.263768 0.061 Uiso 1 1 calc GR . . . .
C71 C 0.8434(3) 0.3024(2) 0.82851(19) 0.0307(7) Uani 1 1 d . . . . .
H71A H 0.914392 0.342007 0.832057 0.046 Uiso 1 1 calc GR . . . .
H71B H 0.849971 0.253068 0.835837 0.046 Uiso 1 1 calc GR . . . .
H71C H 0.832855 0.331474 0.873935 0.046 Uiso 1 1 calc GR . . . .
C6 C 0.6911(3) 0.3905(2) -0.02845(19) 0.0278(7) Uani 1 1 d . . . . .
H6A H 0.753332 0.383898 -0.034852 0.042 Uiso 1 1 calc GR . . . .
H6B H 0.679881 0.433172 -0.048704 0.042 Uiso 1 1 calc GR . . . .
H6C H 0.618680 0.335706 -0.062507 0.042 Uiso 1 1 calc GR . . . .
C72 C 0.6232(3) 0.2133(2) 0.7378(2) 0.0326(7) Uani 1 1 d . . . . .
H72A H 0.616193 0.246602 0.783189 0.049 Uiso 1 1 calc GR . . . .
H72B H 0.628095 0.164510 0.747905 0.049 Uiso 1 1 calc GR . . . .
H72C H 0.554764 0.192680 0.681812 0.049 Uiso 1 1 calc GR . . . .
C31 C 0.8170(4) 0.6848(2) 0.2187(2) 0.0377(8) Uani 1 1 d . . . . .
H31A H 0.898029 0.729972 0.246677 0.057 Uiso 1 1 calc GR . . . .
H31B H 0.772632 0.682375 0.161868 0.057 Uiso 1 1 calc GR . . . .
H31C H 0.814562 0.629757 0.212134 0.057 Uiso 1 1 calc GR . . . .
C33 C 0.7713(4) 0.7937(2) 0.2861(2) 0.0432(10) Uani 1 1 d . . . . .
H33A H 0.737739 0.807217 0.321491 0.065 Uiso 1 1 calc GR . . . .
H33B H 0.728218 0.792354 0.229602 0.065 Uiso 1 1 calc GR . . . .
H33C H 0.853125 0.837488 0.314418 0.065 Uiso 1 1 calc GR . . . .
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
_geom_angle_publ_flag
O1 Pd1 N4 103.92(8) . . ?
N3 Pd1 O1 173.62(8) . . ?
N3 Pd1 N4 81.91(9) . . ?
N3 Pd1 N1 91.14(9) . . ?
N1 Pd1 O1 82.93(8) . . ?
N1 Pd1 N4 172.75(9) . . ?
O3 Pd2 N8 102.00(8) . . ?
N7 Pd2 O3 173.38(8) . . ?
N7 Pd2 N8 81.69(9) . . ?
N7 Pd2 N5 92.46(9) . . ?
N5 Pd2 O3 83.46(8) . . ?
N5 Pd2 N8 173.05(9) . . ?
C41 O3 Pd2 109.78(16) . . ?
C1 O1 Pd1 109.79(16) . . ?
C65 O4 C80 117.9(2) . . ?
C25 O2 C40 118.3(2) . . ?
N2 N3 Pd1 129.88(18) . . ?
N2 N3 C21 115.0(2) . . ?
C21 N3 Pd1 115.08(17) . . ?
C66 N8 Pd2 109.35(17) . . ?
C66 N8 C67 116.3(2) . . ?
C67 N8 Pd2 134.34(18) . . ?
C26 N4 Pd1 109.15(17) . . ?
C26 N4 C27 115.9(2) . . ?
C27 N4 Pd1 134.86(18) . . ?
N6 N7 Pd2 128.89(18) . . ?
N6 N7 C61 116.5(2) . . ?
C61 N7 Pd2 114.46(17) . . ?
N3 N2 C20 121.2(2) . . ?
C15 N1 Pd1 123.59(17) . . ?
C15 N1 C14 125.1(2) . . ?
C14 N1 Pd1 111.23(17) . . ?
C54 N5 Pd2 111.36(16) . . ?
C55 N5 Pd2 122.12(18) . . ?
C55 N5 C54 126.4(2) . . ?
N7 N6 C60 120.5(2) . . ?
N4 C26 C21 119.0(2) . . ?
N4 C26 C25 123.3(2) . . ?
C25 C26 C21 117.6(2) . . ?
O4 C80 C67 119.9(2) . . ?
O4 C80 C75 117.8(2) . . ?
C75 C80 C67 122.3(3) . . ?
C25 C24 C23 118.4(3) . . ?
N8 C66 C61 118.5(2) . . ?
N8 C66 C65 123.0(2) . . ?
C65 C66 C61 118.5(2) . . ?
C63 C62 C61 119.3(3) . . ?
N3 C21 C26 113.9(2) . . ?
C22 C21 N3 125.0(2) . . ?
C22 C21 C26 121.0(2) . . ?
N1 C15 C20 121.7(2) . . ?
N1 C15 C16 122.4(2) . . ?
C16 C15 C20 115.8(2) . . ?
O2 C25 C26 119.6(2) . . ?
O2 C25 C24 118.2(2) . . ?
C24 C25 C26 122.2(3) . . ?
N2 C20 C15 127.9(2) . . ?
N2 C20 C19 112.7(2) . . ?
C19 C20 C15 119.4(2) . . ?
N8 C67 C80 120.9(2) . . ?
N8 C67 C68 119.5(2) . . ?
C68 C67 C80 119.5(2) . . ?
C8 C13 C14 120.9(2) . . ?
C13 C8 C9 119.8(2) . . ?
C13 C8 C7 116.7(2) . . ?
C7 C8 C9 123.4(2) . . ?
N7 C61 C66 113.5(2) . . ?
C62 C61 N7 126.4(2) . . ?
C62 C61 C66 120.1(2) . . ?
C29 C28 C27 120.4(3) . . ?
C17 C16 C15 122.3(3) . . ?
C62 C63 C64 121.8(3) . . ?
C69 C68 C67 120.2(3) . . ?
C80 C75 C76 123.3(2) . . ?
C74 C75 C80 115.5(2) . . ?
C74 C75 C76 121.2(2) . . ?
N4 C27 C28 120.2(2) . . ?
N4 C27 C40 121.0(2) . . ?
C28 C27 C40 118.7(3) . . ?
N5 C54 C41 113.5(2) . . ?
C53 C54 N5 125.6(2) . . ?
C53 C54 C41 120.7(2) . . ?
N1 C14 C1 113.9(2) . . ?
C13 C14 N1 124.3(2) . . ?
C13 C14 C1 121.2(2) . . ?
O1 C1 C14 118.8(2) . . ?
O1 C1 C2 123.6(2) . . ?
C14 C1 C2 117.6(2) . . ?
C65 C64 C63 118.7(3) . . ?
C75 C74 C69 124.6(3) . . ?
C18 C19 C20 122.3(3) . . ?
O3 C41 C54 119.3(2) . . ?
O3 C41 C42 121.7(2) . . ?
C54 C41 C42 119.0(2) . . ?
O4 C65 C66 119.2(2) . . ?
O4 C65 C64 119.2(2) . . ?
C64 C65 C66 121.6(3) . . ?
C23 C22 C21 118.9(3) . . ?
C40 C35 C36 121.6(3) . . ?
C34 C35 C40 115.8(3) . . ?
C34 C35 C36 122.6(3) . . ?
C16 C17 C18 121.4(3) . . ?
C48 C53 C54 120.9(2) . . ?
C8 C9 C10 110.8(2) . . ?
C8 C9 C11 112.4(2) . . ?
C8 C9 C12 108.6(2) . . ?
C11 C9 C10 108.4(2) . . ?
C11 C9 C12 108.4(2) . . ?
C12 C9 C10 108.1(2) . . ?
C22 C23 C24 121.9(3) . . ?
O2 C40 C27 120.8(2) . . ?
O2 C40 C35 116.4(2) . . ?
C35 C40 C27 122.7(3) . . ?
C68 C69 C74 117.7(3) . . ?
C68 C69 C70 121.8(2) . . ?
C74 C69 C70 120.4(2) . . ?
C28 C29 C34 118.4(3) . . ?
C28 C29 C30 120.3(3) . . ?
C34 C29 C30 121.3(3) . . ?
C19 C18 C17 118.7(3) . . ?
C75 C76 C79 111.9(2) . . ?
C77 C76 C75 108.0(2) . . ?
C77 C76 C79 108.1(2) . . ?
C77 C76 C78 110.4(3) . . ?
C78 C76 C75 113.0(2) . . ?
C78 C76 C79 105.3(2) . . ?
C53 C48 C47 117.4(2) . . ?
C53 C48 C49 122.9(2) . . ?
C47 C48 C49 119.6(2) . . ?
C59 C58 C57 119.0(3) . . ?
C56 C57 C58 121.1(3) . . ?
C2 C7 C8 124.7(2) . . ?
C46 C43 C44 108.1(2) . . ?
C45 C43 C46 107.4(2) . . ?
C45 C43 C44 110.0(2) . . ?
C45 C43 C42 107.8(2) . . ?
C42 C43 C46 112.2(2) . . ?
C42 C43 C44 111.3(2) . . ?
C35 C34 C29 123.8(3) . . ?
N5 C55 C60 121.5(2) . . ?
N5 C55 C56 122.4(2) . . ?
C56 C55 C60 116.0(2) . . ?
N6 C60 C55 129.2(2) . . ?
N6 C60 C59 112.2(2) . . ?
C59 C60 C55 118.6(2) . . ?
C42 C47 C48 124.2(3) . . ?
C41 C42 C43 120.4(2) . . ?
C47 C42 C41 117.5(2) . . ?
C47 C42 C43 122.1(2) . . ?
C58 C59 C60 122.5(3) . . ?
C29 C30 C33 112.3(3) . . ?
C32 C30 C29 108.8(3) . . ?
C32 C30 C33 108.2(3) . . ?
C31 C30 C29 108.9(3) . . ?
C31 C30 C32 110.5(3) . . ?
C31 C30 C33 108.2(3) . . ?
C57 C56 C55 122.6(3) . . ?
C1 C2 C3 121.8(2) . . ?
C7 C2 C1 117.5(2) . . ?
C7 C2 C3 120.6(2) . . ?
C50 C49 C48 109.4(2) . . ?
C51 C49 C48 112.1(2) . . ?
C51 C49 C50 107.9(2) . . ?
C51 C49 C52 108.7(2) . . ?
C52 C49 C48 110.1(2) . . ?
C52 C49 C50 108.6(2) . . ?
C35 C36 C39 109.3(2) . . ?
C38 C36 C35 111.5(2) . . ?
C38 C36 C39 110.3(2) . . ?
C38 C36 C37 106.5(2) . . ?
C37 C36 C35 111.8(2) . . ?
C37 C36 C39 107.4(2) . . ?
C69 C70 C73 110.9(2) . . ?
C69 C70 C71 112.4(2) . . ?
C69 C70 C72 108.6(2) . . ?
C73 C70 C71 107.7(3) . . ?
C73 C70 C72 109.2(3) . . ?
C71 C70 C72 108.0(3) . . ?
C2 C3 C4 110.4(2) . . ?
C2 C3 C5 109.8(2) . . ?
C2 C3 C6 112.1(2) . . ?
C4 C3 C6 106.3(2) . . ?
C5 C3 C4 109.9(2) . . ?
C5 C3 C6 108.2(2) . . ?
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 O1 2.0336(18) . ?
Pd1 N3 1.949(2) . ?
Pd1 N4 2.085(2) . ?
Pd1 N1 1.954(2) . ?
Pd2 O3 2.0065(19) . ?
Pd2 N8 2.066(2) . ?
Pd2 N7 1.944(2) . ?
Pd2 N5 1.961(2) . ?
O3 C41 1.341(3) . ?
O1 C1 1.331(3) . ?
O4 C80 1.387(3) . ?
O4 C65 1.368(3) . ?
O2 C25 1.361(3) . ?
O2 C40 1.377(3) . ?
N3 N2 1.293(3) . ?
N3 C21 1.401(3) . ?
N8 C66 1.358(3) . ?
N8 C67 1.392(3) . ?
N4 C26 1.372(3) . ?
N4 C27 1.387(3) . ?
N7 N6 1.301(3) . ?
N7 C61 1.396(3) . ?
N2 C20 1.353(3) . ?
N1 C15 1.351(3) . ?
N1 C14 1.406(3) . ?
N5 C54 1.411(3) . ?
N5 C55 1.347(3) . ?
N6 C60 1.348(3) . ?
C26 C21 1.412(4) . ?
C26 C25 1.403(4) . ?
C80 C67 1.407(4) . ?
C80 C75 1.397(4) . ?
C24 C25 1.379(4) . ?
C24 C23 1.390(4) . ?
C66 C61 1.418(4) . ?
C66 C65 1.407(4) . ?
C62 C61 1.393(4) . ?
C62 C63 1.388(4) . ?
C21 C22 1.389(4) . ?
C15 C20 1.449(4) . ?
C15 C16 1.431(4) . ?
C20 C19 1.428(4) . ?
C67 C68 1.399(4) . ?
C13 C8 1.387(4) . ?
C13 C14 1.397(4) . ?
C8 C9 1.530(4) . ?
C8 C7 1.400(4) . ?
C28 C27 1.398(4) . ?
C28 C29 1.390(4) . ?
C16 C17 1.363(4) . ?
C63 C64 1.398(4) . ?
C68 C69 1.391(4) . ?
C75 C74 1.393(4) . ?
C75 C76 1.538(4) . ?
C27 C40 1.412(4) . ?
C54 C41 1.418(4) . ?
C54 C53 1.400(4) . ?
C14 C1 1.422(4) . ?
C1 C2 1.422(4) . ?
C64 C65 1.376(4) . ?
C74 C69 1.404(4) . ?
C19 C18 1.350(4) . ?
C41 C42 1.423(4) . ?
C22 C23 1.387(4) . ?
C35 C40 1.399(4) . ?
C35 C34 1.387(4) . ?
C35 C36 1.541(4) . ?
C17 C18 1.415(4) . ?
C53 C48 1.383(4) . ?
C9 C10 1.536(4) . ?
C9 C11 1.532(4) . ?
C9 C12 1.535(4) . ?
C69 C70 1.527(4) . ?
C29 C34 1.407(4) . ?
C29 C30 1.537(4) . ?
C76 C77 1.528(4) . ?
C76 C79 1.541(4) . ?
C76 C78 1.536(4) . ?
C48 C47 1.408(4) . ?
C48 C49 1.536(4) . ?
C46 C43 1.536(4) . ?
C50 C49 1.535(4) . ?
C58 C57 1.416(4) . ?
C58 C59 1.353(4) . ?
C57 C56 1.359(4) . ?
C44 C43 1.538(4) . ?
C7 C2 1.393(4) . ?
C43 C45 1.531(4) . ?
C43 C42 1.532(4) . ?
C51 C49 1.529(4) . ?
C55 C60 1.458(4) . ?
C55 C56 1.434(4) . ?
C60 C59 1.436(4) . ?
C47 C42 1.384(4) . ?
C30 C32 1.533(5) . ?
C30 C31 1.524(4) . ?
C30 C33 1.538(4) . ?
C38 C36 1.535(4) . ?
C52 C49 1.533(4) . ?
C2 C3 1.528(4) . ?
C39 C36 1.542(4) . ?
C36 C37 1.538(4) . ?
C4 C3 1.533(4) . ?
C73 C70 1.530(4) . ?
C5 C3 1.533(4) . ?
C70 C71 1.532(4) . ?
C70 C72 1.542(4) . ?
C3 C6 1.538(4) . ?
