data_exp_2776_sq
_audit_creation_date               2023-01-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2016/6'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C188 H194 N14 Ni2 Pd2'
_chemical_formula_sum              'C188 H194 N14 Ni2 Pd2'
_chemical_formula_weight           2979.78
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C100 H100 N8 Pd1 Ni1'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 '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' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ni' 'Ni' -3.0029 0.5091
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Pd' 'Pd' 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     14.3028(4)
_cell_length_b                     17.0485(5)
_cell_length_c                     22.8204(6)
_cell_angle_alpha                  100.119(2)
_cell_angle_beta                   108.070(2)
_cell_angle_gamma                  103.957(2)
_cell_volume                       4941.1(2)
_cell_formula_units_Z              1
_cell_measurement_reflns_used      14502
_cell_measurement_temperature      101(1)
_cell_measurement_theta_max        71.3250
_cell_measurement_theta_min        3.6580
_shelx_estimated_absorpt_T_max     0.824
_shelx_estimated_absorpt_T_min     0.584
_exptl_absorpt_coefficient_mu      2.011
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.72912
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              green
_exptl_crystal_colour_primary      green
_exptl_crystal_density_diffrn      1.001
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               1568
_exptl_crystal_size_max            0.3
_exptl_crystal_size_mid            0.3
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0765
_diffrn_reflns_av_unetI/netI       0.0876
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.999
_diffrn_reflns_limit_h_max         15
_diffrn_reflns_limit_h_min         -17
_diffrn_reflns_limit_k_max         20
_diffrn_reflns_limit_k_min         -20
_diffrn_reflns_limit_l_max         27
_diffrn_reflns_limit_l_min         -18
_diffrn_reflns_number              33318
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.999
_diffrn_reflns_theta_full          66.601
_diffrn_reflns_theta_max           66.601
_diffrn_reflns_theta_min           2.775
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        101(1)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   8.0697
_diffrn_detector_type              EosS2
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     -5.00  31.00   1.00    1.00    --  -34.48  57.00  30.00   36
  2  ω     19.00  73.00   1.00    1.00    --   34.48  57.00 -30.00   54
  3  ω     47.00  90.00   1.00    1.00    --   34.48  57.00   0.00   43
  4  ω     18.00 101.00   1.00    1.00    --   34.48  57.00  60.00   83
  5  ω    137.00 171.00   1.00    4.00    --  105.88  45.00 120.00   34
  6  ω    114.00 173.00   1.00    4.00    --  105.88  61.00  90.00   59
  7  ω    114.00 150.00   1.00    4.00    --  105.88 111.00 -60.00   36
  8  ω     67.00 168.00   1.00    4.00    --  105.88  15.00-120.00  101
  9  ω     79.00 106.00   1.00    4.00    --  105.88 -94.00   0.00   27
 10  ω     45.00  89.00   1.00    4.00    --  105.88 -94.00  90.00   44
 11  ω     55.00 113.00   1.00    4.00    --  105.88-111.00 150.00   58
 12  ω    104.00 133.00   1.00    4.00    --  105.88 -77.00 150.00   29
 13  ω     36.00  84.00   1.00    1.00    --   34.48-125.00 -30.00   48
 14  ω     35.00  88.00   1.00    1.00    --   34.48-125.00-120.00   53
 15  ω     40.00 113.00   1.00    4.00    --  105.88-111.00 -30.00   73
 16  ω     40.00 124.00   1.00    4.00    --  105.88 -61.00 -60.00   84
 17  ω     43.00 101.00   1.00    4.00    --  105.88 -94.00-150.00   58
 18  ω     36.00 121.00   1.00    4.00    --  105.88 -30.00 -60.00   85
 19  ω     37.00 127.00   1.00    4.00    --  105.88 -30.00  30.00   90
 20  ω     39.00  78.00   1.00    4.00    --  105.88 -77.00 150.00   39
 21  ω     36.00 124.00   1.00    4.00    --  105.88 -30.00 150.00   88
 22  ω     28.00  71.00   1.00    1.00    --   34.48 -99.00  90.00   43
 23  ω      7.00  34.00   1.00    1.00    --   34.48 -77.00 150.00   27
 24  ω      6.00 106.00   1.00    1.00    --   34.48  19.00-180.00  100
 25  ω    -34.00  53.00   1.00    1.00    --   34.48 -38.00-180.00   87
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0465671000
_diffrn_orient_matrix_UB_12        -0.0486538000
_diffrn_orient_matrix_UB_13        0.0460240000
_diffrn_orient_matrix_UB_21        0.1051763000
_diffrn_orient_matrix_UB_22        0.0701379000
_diffrn_orient_matrix_UB_23        0.0262084000
_diffrn_orient_matrix_UB_31        -0.0320831000
_diffrn_orient_matrix_UB_32        0.0455370000
_diffrn_orient_matrix_UB_33        0.0513736000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  14724
_reflns_number_total               17419
_reflns_odcompleteness_completeness  99.94
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       66.49
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection         'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction          'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max           2.041
_refine_diff_density_min           -0.942
_refine_diff_density_rms           0.124
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.065
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       982
_refine_ls_number_reflns           17419
_refine_ls_number_restraints       66
_refine_ls_R_factor_all            0.1182
_refine_ls_R_factor_gt             0.1079
_refine_ls_restrained_S_all        1.066
_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)+(0.1105P)²+38.3343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2857
_refine_ls_wR_factor_ref           0.2932
_refine_special_details            ?
_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. Restrained distances
 C59-C60
 1.5 with sigma of 0.02
 C62-C59
 1.5 with sigma of 0.02
 C59-C60A
 1.5 with sigma of 0.02
 C59-C62A
 1.5 with sigma of 0.02
 C59-C61A
 1.5 with sigma of 0.02
 C62-C60
 2.5 with sigma of 0.02
 C52-C60
 2.5 with sigma of 0.02
 C52-C62
 2.5 with sigma of 0.02
 C61A-C52
 2.5 with sigma of 0.02
 C62A-C52
 2.5 with sigma of 0.02
 C60A-C62A
 2.5 with sigma of 0.02
 C52-C60A
 2.5 with sigma of 0.02
 C60A-C61A
 2.5 with sigma of 0.02
 C61A-C62A
 2.5 with sigma of 0.02
 C59-C61
 1.5 with sigma of 0.02
 C61-C62
 2.5 with sigma of 0.02
 C60-C61
 2.5 with sigma of 0.02
 C52-C61
 2.5 with sigma of 0.02
 C59-C60A \\sim C59-C60
 with sigma of 0.02
 C59-C62A \\sim C59-C62
 with sigma of 0.02
 C59-C61A \\sim C59-C61
 with sigma of 0.02
3. Rigid bond restraints
 C59, C60, C60A, C61A, C62A, C62
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C60A) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C62A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C30) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C61) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=Sof(C61)=Sof(H61D)=Sof(H61E)=Sof(H61F)=
 Sof(C62)=Sof(H62D)=Sof(H62E)=Sof(H62F)=1-FVAR(1)
 Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=Sof(C61A)=Sof(H61A)=Sof(H61B)=
 Sof(H61C)=Sof(C62A)=Sof(H62A)=Sof(H62B)=Sof(H62C)=FVAR(1)
6.a Me refined with riding coordinates:
 C61(H61D,H61E,H61F)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C9(H9), C13(H13), C14(H14), C18(H18), C19(H19),
 C22(H22), C24(H24), C26(H26), C36(H36), C38(H38), C40(H40), C49(H49), C51(H51),
  C53(H53), C63(H63), C67(H67), C71(H71), C72(H72), C80(H80), C83(H83),
 C91(H91), C92(H92)
6.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,
 H58C), C60(H60A,H60B,H60C), C60A(H60D,H60E,H60F), C61A(H61A,H61B,H61C),
 C62A(H62A,H62B,H62C), C62(H62D,H62E,H62F), C78(H78A,H78B,H78C), C82(H82A,H82B,
 H82C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C90(H90A,H90B,H90C), C94(H94A,
 H94B,H94C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_atom_sites_solution_secondary     ?
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 0.53990(4) 1.12219(4) 0.51473(2) 0.03478(18) Uani 1 1 d . . . . .
 Ni1 Ni 0.59916(8) 0.79448(7) 0.14818(5) 0.0316(3) Uani 1 1 d . . . . .
 N1 N 0.7221(5) 0.8695(4) 0.1465(3) 0.0381(14) Uani 1 1 d . . . . .
 C1 C 0.3776(6) 0.6540(5) 0.0365(3) 0.0385(16) Uani 1 1 d . . . . .
 N2 N 0.5368(4) 0.7669(4) 0.0554(3) 0.0344(13) Uani 1 1 d . . . . .
 C2 C 0.4490(6) 0.7027(5) 0.0163(3) 0.0403(17) Uani 1 1 d . . . . .
 N3 N 0.4736(4) 0.7247(4) 0.1511(3) 0.0358(13) Uani 1 1 d . . . . .
 C3 C 0.4325(6) 0.6974(6) -0.0492(4) 0.050(2) Uani 1 1 d . . . . .
 H3 H 0.378701 0.656633 -0.085374 0.060 Uiso 1 1 calc R . . . .
 N4 N 0.6657(4) 0.8164(4) 0.2401(3) 0.0359(13) Uani 1 1 d . . . . .
 C4 C 0.5089(7) 0.7620(6) -0.0498(4) 0.054(2) Uani 1 1 d . . . . .
 H4 H 0.518233 0.776398 -0.086428 0.065 Uiso 1 1 calc R . . . .
 N5 N 0.4606(4) 0.9655(4) 0.5561(3) 0.0370(14) Uani 1 1 d . . . . .
 C5 C 0.5728(6) 0.8041(5) 0.0159(3) 0.0409(17) Uani 1 1 d . . . . .
 N6 N 0.4063(5) 0.7838(4) 0.5217(3) 0.0422(15) Uani 1 1 d . . . . .
 C6 C 0.6635(6) 0.8699(5) 0.0339(3) 0.0380(16) Uani 1 1 d . . . . .
 N7 N 0.4599(5) 0.7946(4) 0.4143(3) 0.0383(14) Uani 1 1 d . . . . .
 C7 C 0.7338(6) 0.9006(5) 0.0963(3) 0.0389(16) Uani 1 1 d . . . . .
 C8 C 0.8357(6) 0.9581(6) 0.1162(4) 0.048(2) Uani 1 1 d . . . . .
 H8 H 0.861377 0.990279 0.091206 0.057 Uiso 1 1 calc R . . . .
 C9 C 0.8891(6) 0.9588(6) 0.1763(4) 0.0467(19) Uani 1 1 d . . . . .
 H9 H 0.959966 0.989055 0.201034 0.056 Uiso 1 1 calc R . . . .
 C10 C 0.8175(6) 0.9044(5) 0.1957(4) 0.0430(18) Uani 1 1 d . . . . .
 C11 C 0.8454(5) 0.8868(5) 0.2543(3) 0.0413(18) Uani 1 1 d . . . . .
 C12 C 0.7698(6) 0.8476(5) 0.2753(3) 0.0387(17) Uani 1 1 d . . . . .
 C13 C 0.7897(6) 0.8394(5) 0.3387(3) 0.0425(18) Uani 1 1 d . . . . .
 H13 H 0.855779 0.852779 0.371396 0.051 Uiso 1 1 calc R . . . .
 C14 C 0.6971(6) 0.8092(5) 0.3435(3) 0.0423(18) Uani 1 1 d . . . . .
 H14 H 0.685207 0.799969 0.380772 0.051 Uiso 1 1 calc R . . . .
 C15 C 0.6204(5) 0.7936(5) 0.2817(3) 0.0375(16) Uani 1 1 d . . . . .
 C16 C 0.5150(5) 0.7551(5) 0.2666(3) 0.0358(15) Uani 1 1 d . . . . .
 C17 C 0.4470(5) 0.7211(5) 0.2039(3) 0.0350(15) Uani 1 1 d . . . . .
 C18 C 0.3413(6) 0.6678(5) 0.1843(4) 0.0428(18) Uani 1 1 d . . . . .
 H18 H 0.303873 0.657352 0.211489 0.051 Uiso 1 1 calc R . . . .
 C19 C 0.3062(5) 0.6361(5) 0.1215(3) 0.0393(17) Uani 1 1 d . . . . .
 H19 H 0.239748 0.597367 0.095414 0.047 Uiso 1 1 calc R . . . .
 C20 C 0.3876(5) 0.6713(5) 0.1002(3) 0.0363(16) Uani 1 1 d . . . . .
 C21 C 0.9577(6) 0.9121(5) 0.2951(3) 0.0422(18) Uani 1 1 d . . . . .
 C22 C 1.0153(6) 0.8697(6) 0.2703(4) 0.052(2) Uani 1 1 d . . . . .
 H22 H 0.982561 0.829699 0.229589 0.063 Uiso 1 1 calc R . . . .
 C23 C 1.1209(6) 0.8857(6) 0.3051(4) 0.050(2) Uani 1 1 d . . . . .
 C24 C 1.1641(6) 0.9460(6) 0.3648(4) 0.050(2) Uani 1 1 d . . . . .
 H24 H 1.234903 0.956415 0.389916 0.060 Uiso 1 1 calc R . . . .
 C25 C 1.1098(6) 0.9909(6) 0.3889(4) 0.048(2) Uani 1 1 d . . . . .
 C26 C 1.0053(6) 0.9725(5) 0.3534(4) 0.0437(18) Uani 1 1 d . . . . .
 H26 H 0.965760 1.001763 0.369426 0.052 Uiso 1 1 calc R . . . .
 C27 C 1.1661(6) 1.0549(6) 0.4550(4) 0.050(2) Uani 1 1 d . . . . .
 C28 C 1.0926(7) 1.0996(6) 0.4733(4) 0.057(2) Uani 1 1 d . . . . .
 H28A H 1.068922 1.129726 0.441677 0.086 Uiso 1 1 calc GR . . . .
 H28B H 1.129852 1.139585 0.515755 0.086 Uiso 1 1 calc GR . . . .
 H28C H 1.032702 1.057796 0.473927 0.086 Uiso 1 1 calc GR . . . .
 C29 C 1.2005(7) 1.0078(7) 0.5050(4) 0.061(2) Uani 1 1 d . . . . .
 H29A H 1.139946 0.964471 0.503431 0.091 Uiso 1 1 calc GR . . . .
 H29B H 1.233740 1.047369 0.547729 0.091 Uiso 1 1 calc GR . . . .
 H29C H 1.249905 0.981290 0.495641 0.091 Uiso 1 1 calc GR . . . .
 C30 C 1.2585(8) 1.1250(9) 0.4570(6) 0.094(4) Uani 1 1 d . U . . .
 H30A H 1.316785 1.103392 0.459244 0.142 Uiso 1 1 calc GR . . . .
 H30B H 1.279106 1.172030 0.494832 0.142 Uiso 1 1 calc GR . . . .
 H30C H 1.238671 1.144182 0.418279 0.142 Uiso 1 1 calc GR . . . .
 C31 C 1.1860(6) 0.8397(7) 0.2800(4) 0.058(2) Uani 1 1 d . . . . .
 C32 C 1.2184(8) 0.7848(8) 0.3248(5) 0.070(3) Uani 1 1 d . . . . .
 H32A H 1.265543 0.820987 0.367309 0.106 Uiso 1 1 calc GR . . . .
 H32B H 1.253648 0.749614 0.307180 0.106 Uiso 1 1 calc GR . . . .
 H32C H 1.156702 0.748841 0.328250 0.106 Uiso 1 1 calc GR . . . .
 C33 C 1.2806(7) 0.9039(9) 0.2801(5) 0.078(4) Uani 1 1 d . . . . .
 H33A H 1.328221 0.875291 0.270772 0.118 Uiso 1 1 calc GR . . . .
 H33B H 1.315726 0.944865 0.322236 0.118 Uiso 1 1 calc GR . . . .
 H33C H 1.258807 0.932874 0.247316 0.118 Uiso 1 1 calc GR . . . .
 C34 C 1.1225(8) 0.7808(9) 0.2106(5) 0.090(4) Uani 1 1 d . . . . .
 H34A H 1.072381 0.731377 0.212163 0.135 Uiso 1 1 calc GR . . . .
 H34B H 1.169802 0.762924 0.192103 0.135 Uiso 1 1 calc GR . . . .
 H34C H 1.085550 0.811291 0.184061 0.135 Uiso 1 1 calc GR . . . .
 C35 C 0.6943(6) 0.9074(5) -0.0148(3) 0.0403(17) Uani 1 1 d . . . . .
 C36 C 0.7460(6) 0.8691(6) -0.0478(4) 0.0433(18) Uani 1 1 d . . . . .
 H36 H 0.755428 0.817356 -0.042016 0.052 Uiso 1 1 calc R . . . .
 C37 C 0.7840(6) 0.9058(5) -0.0893(4) 0.0417(17) Uani 1 1 d . . . . .
 C38 C 0.7681(6) 0.9821(5) -0.0962(4) 0.0447(18) Uani 1 1 d . . . . .
 H38 H 0.792852 1.007540 -0.124674 0.054 Uiso 1 1 calc R . . . .
 C39 C 0.7179(7) 1.0224(6) -0.0635(4) 0.0479(19) Uani 1 1 d . . . . .
 C40 C 0.6795(6) 0.9811(5) -0.0236(4) 0.0431(18) Uani 1 1 d . . . . .
 H40 H 0.641905 1.005408 -0.002102 0.052 Uiso 1 1 calc R . . . .
 C41 C 0.7054(8) 1.1059(6) -0.0718(5) 0.061(2) Uani 1 1 d . . . . .
 C42 C 0.6695(12) 1.1480(8) -0.0212(6) 0.086(4) Uani 1 1 d . . . . .
 H42A H 0.595716 1.119401 -0.031858 0.129 Uiso 1 1 calc GR . . . .
 H42B H 0.680114 1.207136 -0.020545 0.129 Uiso 1 1 calc GR . . . .
 H42C H 0.709678 1.144154 0.021053 0.129 Uiso 1 1 calc GR . . . .
 C43 C 0.6308(11) 1.0949(8) -0.1367(6) 0.082(3) Uani 1 1 d . . . . .
 H43A H 0.662326 1.082578 -0.168291 0.124 Uiso 1 1 calc GR . . . .
 H43B H 0.612811 1.146562 -0.138602 0.124 Uiso 1 1 calc GR . . . .
 H43C H 0.568037 1.048247 -0.146179 0.124 Uiso 1 1 calc GR . . . .
 C44 C 0.8101(10) 1.1680(8) -0.0625(7) 0.088(4) Uani 1 1 d . . . . .
 H44A H 0.861582 1.172827 -0.020943 0.132 Uiso 1 1 calc GR . . . .
 H44B H 0.802089 1.223202 -0.064092 0.132 Uiso 1 1 calc GR . . . .
 H44C H 0.833231 1.147582 -0.096746 0.132 Uiso 1 1 calc GR . . . .
 C45 C 0.8451(7) 0.8653(6) -0.1217(5) 0.055(2) Uani 1 1 d . . . . .
 C46 C 0.7866(9) 0.7737(7) -0.1558(5) 0.071(3) Uani 1 1 d . . . . .
 H46A H 0.779292 0.742730 -0.124262 0.107 Uiso 1 1 calc GR . . . .
 H46B H 0.824704 0.750662 -0.179595 0.107 Uiso 1 1 calc GR . . . .
 H46C H 0.717706 0.768420 -0.185553 0.107 Uiso 1 1 calc GR . . . .
 C47 C 0.9490(9) 0.8741(9) -0.0701(6) 0.079(3) Uani 1 1 d . . . . .
 H47A H 0.988298 0.933801 -0.050164 0.118 Uiso 1 1 calc GR . . . .
 H47B H 0.988915 0.846752 -0.089829 0.118 Uiso 1 1 calc GR . . . .
 H47C H 0.936098 0.847519 -0.037419 0.118 Uiso 1 1 calc GR . . . .
 C48 C 0.8696(9) 0.9081(7) -0.1714(5) 0.069(3) Uani 1 1 d . . . . .
 H48A H 0.807124 0.917463 -0.198127 0.103 Uiso 1 1 calc GR . . . .
 H48B H 0.892769 0.872054 -0.198459 0.103 Uiso 1 1 calc GR . . . .
 H48C H 0.924466 0.962105 -0.149406 0.103 Uiso 1 1 calc GR . . . .
 C49 C 0.2824(8) 0.5047(6) -0.0146(5) 0.062(2) Uani 1 1 d . . . . .
 H49 H 0.340370 0.494022 0.012765 0.075 Uiso 1 1 calc R . . . .
 C50 C 0.2843(6) 0.5862(5) -0.0117(4) 0.0438(18) Uani 1 1 d . . . . .
 C51 C 0.1938(7) 0.6012(6) -0.0434(4) 0.052(2) Uani 1 1 d . . . . .
 H51 H 0.191661 0.657194 -0.035524 0.062 Uiso 1 1 calc R . . . .
 C52 C 0.1047(6) 0.5366(5) -0.0869(4) 0.052(2) Uani 1 1 d D . . . .
 C53 C 0.1109(8) 0.4563(7) -0.0930(5) 0.074(3) Uani 1 1 d . . . . .
 H53 H 0.053537 0.411159 -0.123443 0.089 Uiso 1 1 calc R . . . .
 C54 C 0.1976(9) 0.4377(7) -0.0565(6) 0.072(3) Uani 1 1 d . . . . .
 C55 C 0.1962(11) 0.3440(9) -0.0632(8) 0.098(4) Uani 1 1 d . . . . .
 C56 C 0.2953(13) 0.3399(10) -0.0141(9) 0.128(7) Uani 1 1 d . . . . .
 H56A H 0.351875 0.351623 -0.030106 0.193 Uiso 1 1 calc GR . . . .
 H56B H 0.283111 0.283685 -0.007268 0.193 Uiso 1 1 calc GR . . . .
 H56C H 0.314099 0.381684 0.026562 0.193 Uiso 1 1 calc GR . . . .
 C57 C 0.1055(12) 0.2941(9) -0.0489(10) 0.134(7) Uani 1 1 d . . . . .
 H57A H 0.119648 0.311969 -0.002928 0.201 Uiso 1 1 calc GR . . . .
 H57B H 0.097013 0.234051 -0.061607 0.201 Uiso 1 1 calc GR . . . .
 H57C H 0.041901 0.304313 -0.072945 0.201 Uiso 1 1 calc GR . . . .
 C58 C 0.1873(11) 0.3104(10) -0.1345(9) 0.137(8) Uani 1 1 d . . . . .
 H58A H 0.116995 0.301996 -0.163900 0.206 Uiso 1 1 calc GR . . . .
 H58B H 0.202152 0.256983 -0.139618 0.206 Uiso 1 1 calc GR . . . .
 H58C H 0.237299 0.351526 -0.144138 0.206 Uiso 1 1 calc GR . . . .
 C59 C 0.0020(8) 0.5548(7) -0.1187(5) 0.088(3) Uani 1 1 d D U . . .
 C60 C 0.018(3) 0.6478(11) -0.102(2) 0.081(12) Uani 0.25(2) 1 d D U P A 2
 H60A H 0.049586 0.671479 -0.055804 0.122 Uiso 0.25(2) 1 calc GR . P A 2
 H60B H -0.049473 0.657369 -0.118307 0.122 Uiso 0.25(2) 1 calc GR . P A 2
 H60C H 0.063088 0.675069 -0.122418 0.122 Uiso 0.25(2) 1 calc GR . P A 2
 C60A C -0.0408(14) 0.5838(15) -0.0688(8) 0.135(8) Uani 0.75(2) 1 d D U P A 1
 H60D H -0.045788 0.543368 -0.043318 0.203 Uiso 0.75(2) 1 calc GR . P A 1
 H60E H -0.109817 0.587682 -0.090129 0.203 Uiso 0.75(2) 1 calc GR . P A 1
 H60F H 0.005480 0.639005 -0.040677 0.203 Uiso 0.75(2) 1 calc GR . P A 1
 C61A C -0.0790(9) 0.4756(9) -0.1687(7) 0.085(5) Uani 0.75(2) 1 d D U P A 1
 H61A H -0.062393 0.466543 -0.207387 0.128 Uiso 0.75(2) 1 calc GR . P A 1
 H61B H -0.147852 0.482557 -0.179387 0.128 Uiso 0.75(2) 1 calc GR . P A 1
 H61C H -0.078589 0.427038 -0.151240 0.128 Uiso 0.75(2) 1 calc GR . P A 1
 C61 C -0.077(2) 0.510(3) -0.094(2) 0.105(19) Uani 0.25(2) 1 d D U P A 2
 H61D H -0.086813 0.449592 -0.104633 0.158 Uiso 0.25(2) 1 calc R . P A 2
 H61E H -0.052377 0.532118 -0.047107 0.158 Uiso 0.25(2) 1 calc R . P A 2
 H61F H -0.143585 0.519321 -0.113411 0.158 Uiso 0.25(2) 1 calc R . P A 2
 C62A C 0.0250(14) 0.6240(11) -0.1514(11) 0.132(8) Uani 0.75(2) 1 d D U P A 1
 H62A H 0.080895 0.673005 -0.120212 0.198 Uiso 0.75(2) 1 calc GR . P A 1
 H62B H -0.037418 0.639843 -0.168535 0.198 Uiso 0.75(2) 1 calc GR . P A 1
 H62C H 0.046327 0.603449 -0.186486 0.198 Uiso 0.75(2) 1 calc GR . P A 1
 C62 C -0.035(3) 0.519(3) -0.1911(7) 0.109(15) Uani 0.25(2) 1 d D U P A 2
 H62D H 0.009941 0.553796 -0.207887 0.164 Uiso 0.25(2) 1 calc GR . P A 2
 H62E H -0.106487 0.519229 -0.211114 0.164 Uiso 0.25(2) 1 calc GR . P A 2
 H62F H -0.032872 0.461469 -0.200926 0.164 Uiso 0.25(2) 1 calc GR . P A 2
 C63 C 0.5536(6) 0.9689(5) 0.3509(3) 0.0368(16) Uani 1 1 d . . . . .
 H63 H 0.565641 0.959778 0.311921 0.044 Uiso 1 1 calc R . . . .
 C64 C 0.5211(6) 0.9080(5) 0.3795(3) 0.0380(16) Uani 1 1 d . . . . .
 C65 C 0.4915(6) 0.8205(5) 0.3685(4) 0.0401(17) Uani 1 1 d . . . . .
 C66 C 0.4806(6) 0.7483(5) 0.3202(3) 0.0385(16) Uani 1 1 d . . . . .
 C67 C 0.4404(6) 0.6793(5) 0.3393(4) 0.0410(17) Uani 1 1 d . . . . .
 H67 H 0.423830 0.622218 0.316991 0.049 Uiso 1 1 calc R . . . .
 C68 C 0.4279(6) 0.7085(5) 0.3989(4) 0.0414(17) Uani 1 1 d . . . . .
 C69 C 0.3957(7) 0.6619(5) 0.4372(4) 0.0466(19) Uani 1 1 d . . . . .
 C70 C 0.3845(7) 0.7001(6) 0.4957(4) 0.0471(19) Uani 1 1 d . . . . .
 C71 C 0.3526(8) 0.6553(6) 0.5371(4) 0.055(2) Uani 1 1 d . . . . .
 H71 H 0.334020 0.596191 0.530868 0.066 Uiso 1 1 calc R . . . .
 C72 C 0.3540(8) 0.7136(6) 0.5877(4) 0.058(2) Uani 1 1 d . . . . .
 H72 H 0.335236 0.701981 0.622468 0.069 Uiso 1 1 calc R . . . .
 C73 C 0.3889(6) 0.7953(5) 0.5783(4) 0.0440(18) Uani 1 1 d . . . . .
 C74 C 0.4028(6) 0.8736(5) 0.6193(3) 0.0424(18) Uani 1 1 d . . . . .
 C75 C 0.4343(5) 0.9515(5) 0.6090(3) 0.0389(17) Uani 1 1 d . . . . .
 C76 C 0.4877(5) 1.0470(5) 0.5607(3) 0.0357(16) Uani 1 1 d . . . . .
 C77 C 0.3855(7) 0.8741(6) 0.6810(4) 0.0469(19) Uani 1 1 d . . . . .
 C78 C 0.2116(8) 0.8978(8) 0.6351(5) 0.069(3) Uani 1 1 d . . . . .
 H78A H 0.234936 0.952396 0.627106 0.104 Uiso 1 1 calc GR . . . .
 H78B H 0.150648 0.894155 0.646896 0.104 Uiso 1 1 calc GR . . . .
 H78C H 0.193342 0.852884 0.596285 0.104 Uiso 1 1 calc GR . . . .
 C79 C 0.2967(8) 0.8883(7) 0.6886(5) 0.058(2) Uani 1 1 d . . . . .
 C80 C 0.2926(9) 0.8998(8) 0.7504(5) 0.069(3) Uani 1 1 d . . . . .
 H80 H 0.235062 0.912783 0.757088 0.083 Uiso 1 1 calc R . . . .
 C81 C 0.3693(11) 0.8926(8) 0.8013(5) 0.077(3) Uani 1 1 d . . . . .
 C82 C 0.3580(15) 0.9030(14) 0.8667(6) 0.141(8) Uani 1 1 d . . . . .
 H82A H 0.349435 0.849268 0.877648 0.212 Uiso 1 1 calc GR . . . .
 H82B H 0.297190 0.920816 0.864848 0.212 Uiso 1 1 calc GR . . . .
 H82C H 0.420216 0.945442 0.899432 0.212 Uiso 1 1 calc GR . . . .
 C83 C 0.4525(9) 0.8755(7) 0.7919(4) 0.066(3) Uani 1 1 d . . . . .
 H83 H 0.504497 0.869187 0.826880 0.079 Uiso 1 1 calc R . . . .
 C84 C 0.4642(7) 0.8669(6) 0.7333(4) 0.050(2) Uani 1 1 d . . . . .
 C85 C 0.5623(8) 0.8559(7) 0.7276(4) 0.061(2) Uani 1 1 d . . . . .
 H85A H 0.547928 0.798458 0.702685 0.091 Uiso 1 1 calc GR . . . .
 H85B H 0.613946 0.866407 0.770430 0.091 Uiso 1 1 calc GR . . . .
 H85C H 0.589006 0.895750 0.705961 0.091 Uiso 1 1 calc GR . . . .
 C86 C 0.5679(11) 0.5963(10) 0.4579(6) 0.092(4) Uani 1 1 d . . . . .
 H86A H 0.588079 0.622526 0.426917 0.138 Uiso 1 1 calc GR . . . .
 H86B H 0.613966 0.563915 0.473263 0.138 Uiso 1 1 calc GR . . . .
 H86C H 0.573451 0.639938 0.494236 0.138 Uiso 1 1 calc GR . . . .
 C87 C 0.4548(11) 0.5370(7) 0.4255(5) 0.073(3) Uani 1 1 d . . . . .
 C88 C 0.3707(9) 0.5706(6) 0.4169(4) 0.061(3) Uani 1 1 d . . . . .
 C89 C 0.2708(10) 0.5166(7) 0.3862(5) 0.072(3) Uani 1 1 d . . . . .
 C90 C 0.1802(9) 0.5534(7) 0.3736(6) 0.084(4) Uani 1 1 d . . . . .
 H90A H 0.175628 0.577778 0.414478 0.126 Uiso 1 1 calc GR . . . .
 H90B H 0.115252 0.508692 0.346799 0.126 Uiso 1 1 calc GR . . . .
 H90C H 0.192126 0.597122 0.351616 0.126 Uiso 1 1 calc GR . . . .
 C91 C 0.2483(14) 0.4298(9) 0.3644(6) 0.097(4) Uani 1 1 d . . . . .
 H91 H 0.178750 0.393849 0.343597 0.116 Uiso 1 1 calc R . . . .
 C92 C 0.4319(14) 0.4525(9) 0.4048(7) 0.096(4) Uani 1 1 d . . . . .
 H92 H 0.487437 0.429571 0.411559 0.115 Uiso 1 1 calc R . . . .
 C93 C 0.3307(17) 0.3977(9) 0.3741(7) 0.105(5) Uani 1 1 d . . . . .
 C94 C 0.314(2) 0.3023(9) 0.3546(9) 0.174(11) Uani 1 1 d . . . . .
 H94A H 0.258739 0.272617 0.367453 0.262 Uiso 1 1 calc GR . . . .
 H94B H 0.378021 0.291167 0.375959 0.262 Uiso 1 1 calc GR . . . .
 H94C H 0.293190 0.282592 0.308096 0.262 Uiso 1 1 calc GR . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N5 1.997(6) 2_676 ?
 Pd1 N6 2.029(7) 2_676 ?
 Pd1 N7 1.956(6) 2_676 ?
 Pd1 C76 1.950(8) . ?
 Ni1 N1 1.926(6) . ?
 Ni1 N2 1.943(6) . ?
 Ni1 N3 1.928(6) . ?
 Ni1 N4 1.939(6) . ?
 N1 C7 1.381(10) . ?
 N1 C10 1.378(10) . ?
 C1 C2 1.400(11) . ?
 C1 C20 1.387(10) . ?
 C1 C50 1.492(10) . ?
 N2 C2 1.367(9) . ?
 N2 C5 1.346(10) . ?
 C2 C3 1.422(11) . ?
 N3 C17 1.378(9) . ?
 N3 C20 1.375(9) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.357(13) . ?
 N4 C12 1.368(9) . ?
 N4 C15 1.363(9) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.433(10) . ?
 N5 C75 1.411(9) . ?
 N5 C76 1.326(10) . ?
 C5 C6 1.384(11) . ?
 N6 C70 1.364(11) . ?
 N6 C73 1.379(10) . ?
 C6 C7 1.381(10) . ?
 C6 C35 1.502(10) . ?
 N7 C65 1.358(10) . ?
 N7 C68 1.373(10) . ?
 C7 C8 1.426(10) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.344(11) . ?
 C9 H9 0.9500 . ?
 C9 C10 1.439(11) . ?
 C10 C11 1.381(11) . ?
 C11 C12 1.388(11) . ?
 C11 C21 1.493(10) . ?
 C12 C13 1.424(11) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.346(11) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.425(10) . ?
 C15 C16 1.395(10) . ?
 C16 C17 1.378(10) . ?
 C16 C66 1.465(10) . ?
 C17 C18 1.446(10) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.321(11) . ?
 C19 H19 0.9500 . ?
 C19 C20 1.438(10) . ?
 C21 C22 1.397(12) . ?
 C21 C26 1.384(10) . ?
 C22 H22 0.9500 . ?
 C22 C23 1.403(11) . ?
 C23 C24 1.405(12) . ?
 C23 C31 1.528(13) . ?
 C24 H24 0.9500 . ?
 C24 C25 1.379(13) . ?
 C25 C26 1.386(10) . ?
 C25 C27 1.535(11) . ?
 C26 H26 0.9500 . ?
 C27 C28 1.551(13) . ?
 C27 C29 1.535(13) . ?
 C27 C30 1.535(13) . ?
 C28 H28A 0.9800 . ?
 C28 H28B 0.9800 . ?
 C28 H28C 0.9800 . ?
 C29 H29A 0.9800 . ?
 C29 H29B 0.9800 . ?
 C29 H29C 0.9800 . ?
 C30 H30A 0.9800 . ?
 C30 H30B 0.9800 . ?
 C30 H30C 0.9800 . ?
 C31 C32 1.545(15) . ?
 C31 C33 1.521(14) . ?
 C31 C34 1.565(13) . ?
 C32 H32A 0.9800 . ?
 C32 H32B 0.9800 . ?
 C32 H32C 0.9800 . ?
 C33 H33A 0.9800 . ?
 C33 H33B 0.9800 . ?
 C33 H33C 0.9800 . ?
 C34 H34A 0.9800 . ?
 C34 H34B 0.9800 . ?
 C34 H34C 0.9800 . ?
 C35 C36 1.396(11) . ?
 C35 C40 1.361(12) . ?
 C36 H36 0.9500 . ?
 C36 C37 1.394(11) . ?
 C37 C38 1.399(12) . ?
 C37 C45 1.518(11) . ?
 C38 H38 0.9500 . ?
 C38 C39 1.393(11) . ?
 C39 C40 1.404(11) . ?
 C39 C41 1.514(13) . ?
 C40 H40 0.9500 . ?
 C41 C42 1.538(14) . ?
 C41 C43 1.481(15) . ?
 C41 C44 1.539(16) . ?
 C42 H42A 0.9800 . ?
 C42 H42B 0.9800 . ?
 C42 H42C 0.9800 . ?
 C43 H43A 0.9800 . ?
 C43 H43B 0.9800 . ?
 C43 H43C 0.9800 . ?
 C44 H44A 0.9800 . ?
 C44 H44B 0.9800 . ?
 C44 H44C 0.9800 . ?
 C45 C46 1.510(15) . ?
 C45 C47 1.536(14) . ?
 C45 C48 1.536(13) . ?
 C46 H46A 0.9800 . ?
 C46 H46B 0.9800 . ?
 C46 H46C 0.9800 . ?
 C47 H47A 0.9800 . ?
 C47 H47B 0.9800 . ?
 C47 H47C 0.9800 . ?
 C48 H48A 0.9800 . ?
 C48 H48B 0.9800 . ?
 C48 H48C 0.9800 . ?
 C49 H49 0.9500 . ?
 C49 C50 1.373(13) . ?
 C49 C54 1.385(14) . ?
 C50 C51 1.382(12) . ?
 C51 H51 0.9500 . ?
 C51 C52 1.406(11) . ?
 C52 C53 1.380(14) . ?
 C52 C59 1.554(13) . ?
 C53 H53 0.9500 . ?
 C53 C54 1.404(16) . ?
 C54 C55 1.573(17) . ?
 C55 C56 1.537(19) . ?
 C55 C57 1.53(2) . ?
 C55 C58 1.58(2) . ?
 C56 H56A 0.9800 . ?
 C56 H56B 0.9800 . ?
 C56 H56C 0.9800 . ?
 C57 H57A 0.9800 . ?
 C57 H57B 0.9800 . ?
 C57 H57C 0.9800 . ?
 C58 H58A 0.9800 . ?
 C58 H58B 0.9800 . ?
 C58 H58C 0.9800 . ?
 C59 C60 1.508(13) . ?
 C59 C60A 1.515(12) . ?
 C59 C61A 1.533(11) . ?
 C59 C61 1.527(13) . ?
 C59 C62A 1.527(13) . ?
 C59 C62 1.526(14) . ?
 C60 H60A 0.9800 . ?
 C60 H60B 0.9800 . ?
 C60 H60C 0.9800 . ?
 C60A H60D 0.9800 . ?
 C60A H60E 0.9800 . ?
 C60A H60F 0.9800 . ?
 C61A H61A 0.9800 . ?
 C61A H61B 0.9800 . ?
 C61A H61C 0.9800 . ?
 C61 H61D 0.9800 . ?
 C61 H61E 0.9800 . ?
 C61 H61F 0.9800 . ?
 C62A H62A 0.9800 . ?
 C62A H62B 0.9800 . ?
 C62A H62C 0.9800 . ?
 C62 H62D 0.9800 . ?
 C62 H62E 0.9800 . ?
 C62 H62F 0.9800 . ?
 C63 H63 0.9500 . ?
 C63 C64 1.384(11) . ?
 C63 C75 1.435(11) 2_676 ?
 C64 C65 1.402(12) . ?
 C64 C76 1.499(9) 2_676 ?
 C65 C66 1.443(11) . ?
 C66 C67 1.384(11) . ?
 C67 H67 0.9500 . ?
 C67 C68 1.444(10) . ?
 C68 C69 1.387(11) . ?
 C69 C70 1.452(11) . ?
 C69 C88 1.463(13) . ?
 C70 C71 1.427(12) . ?
 C71 H71 0.9500 . ?
 C71 C72 1.377(12) . ?
 C72 H72 0.9500 . ?
 C72 C73 1.440(12) . ?
 C73 C74 1.419(12) . ?
 C74 C75 1.382(12) . ?
 C74 C77 1.504(10) . ?
 C77 C79 1.405(12) . ?
 C77 C84 1.410(12) . ?
 C78 H78A 0.9800 . ?
 C78 H78B 0.9800 . ?
 C78 H78C 0.9800 . ?
 C78 C79 1.497(14) . ?
 C79 C80 1.411(12) . ?
 C80 H80 0.9500 . ?
 C80 C81 1.375(16) . ?
 C81 C82 1.536(13) . ?
 C81 C83 1.360(15) . ?
 C82 H82A 0.9800 . ?
 C82 H82B 0.9800 . ?
 C82 H82C 0.9800 . ?
 C83 H83 0.9500 . ?
 C83 C84 1.387(12) . ?
 C84 C85 1.500(13) . ?
 C85 H85A 0.9800 . ?
 C85 H85B 0.9800 . ?
 C85 H85C 0.9800 . ?
 C86 H86A 0.9800 . ?
 C86 H86B 0.9800 . ?
 C86 H86C 0.9800 . ?
 C86 C87 1.547(19) . ?
 C87 C88 1.427(16) . ?
 C87 C92 1.359(17) . ?
 C88 C89 1.377(16) . ?
 C89 C90 1.542(18) . ?
 C89 C91 1.398(18) . ?
 C90 H90A 0.9800 . ?
 C90 H90B 0.9800 . ?
 C90 H90C 0.9800 . ?
 C91 H91 0.9500 . ?
 C91 C93 1.39(2) . ?
 C92 H92 0.9500 . ?
 C92 C93 1.40(2) . ?
 C93 C94 1.55(2) . ?
 C94 H94A 0.9800 . ?
 C94 H94B 0.9800 . ?
 C94 H94C 0.9800 . ?

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
 N5 Pd1 N6 92.2(3) 2_676 2_676 ?
 N7 Pd1 N5 178.1(3) 2_676 2_676 ?
 N7 Pd1 N6 89.6(3) 2_676 2_676 ?
 C76 Pd1 N5 97.5(3) . 2_676 ?
 C76 Pd1 N6 170.3(3) . 2_676 ?
 C76 Pd1 N7 80.7(3) . 2_676 ?
 N1 Ni1 N2 89.9(2) . . ?
 N1 Ni1 N3 176.8(3) . . ?
 N1 Ni1 N4 89.8(3) . . ?
 N3 Ni1 N2 90.6(2) . . ?
 N3 Ni1 N4 89.9(3) . . ?
 N4 Ni1 N2 176.2(3) . . ?
 C7 N1 Ni1 127.7(5) . . ?
 C10 N1 Ni1 127.0(5) . . ?
 C10 N1 C7 105.2(6) . . ?
 C2 C1 C50 119.8(7) . . ?
 C20 C1 C2 121.3(7) . . ?
 C20 C1 C50 118.7(7) . . ?
 C2 N2 Ni1 126.9(5) . . ?
 C5 N2 Ni1 127.6(5) . . ?
 C5 N2 C2 105.5(6) . . ?
 C1 C2 C3 123.3(7) . . ?
 N2 C2 C1 125.5(7) . . ?
 N2 C2 C3 110.8(7) . . ?
 C17 N3 Ni1 127.9(5) . . ?
 C20 N3 Ni1 127.5(5) . . ?
 C20 N3 C17 104.5(6) . . ?
 C2 C3 H3 126.8 . . ?
 C4 C3 C2 106.4(7) . . ?
 C4 C3 H3 126.8 . . ?
 C12 N4 Ni1 126.8(5) . . ?
 C15 N4 Ni1 127.2(5) . . ?
 C15 N4 C12 105.5(6) . . ?
 C3 C4 H4 126.9 . . ?
 C3 C4 C5 106.3(8) . . ?
 C5 C4 H4 126.9 . . ?
 C75 N5 Pd1 126.3(5) . 2_676 ?
 C76 N5 Pd1 124.3(5) . 2_676 ?
 C76 N5 C75 109.5(6) . . ?
 N2 C5 C4 111.0(7) . . ?
 N2 C5 C6 126.2(7) . . ?
 C6 C5 C4 122.6(7) . . ?
 C70 N6 Pd1 126.1(5) . 2_676 ?
 C70 N6 C73 109.1(7) . . ?
 C73 N6 Pd1 124.8(6) . 2_676 ?
 C5 C6 C35 121.2(7) . . ?
 C7 C6 C5 122.3(7) . . ?
 C7 C6 C35 116.4(7) . . ?
 C65 N7 Pd1 119.6(5) . 2_676 ?
 C65 N7 C68 109.5(6) . . ?
 C68 N7 Pd1 130.9(5) . 2_676 ?
 N1 C7 C8 109.8(6) . . ?
 C6 C7 N1 124.4(7) . . ?
 C6 C7 C8 125.0(7) . . ?
 C7 C8 H8 125.9 . . ?
 C9 C8 C7 108.1(7) . . ?
 C9 C8 H8 125.9 . . ?
 C8 C9 H9 126.9 . . ?
 C8 C9 C10 106.3(7) . . ?
 C10 C9 H9 126.9 . . ?
 N1 C10 C9 110.5(7) . . ?
 N1 C10 C11 126.2(7) . . ?
 C11 C10 C9 123.2(7) . . ?
 C10 C11 C12 120.3(7) . . ?
 C10 C11 C21 118.9(7) . . ?
 C12 C11 C21 120.8(7) . . ?
 N4 C12 C11 125.6(7) . . ?
 N4 C12 C13 110.1(6) . . ?
 C11 C12 C13 124.2(7) . . ?
 C12 C13 H13 126.4 . . ?
 C14 C13 C12 107.1(6) . . ?
 C14 C13 H13 126.4 . . ?
 C13 C14 H14 126.7 . . ?
 C13 C14 C15 106.6(7) . . ?
 C15 C14 H14 126.7 . . ?
 N4 C15 C14 110.5(6) . . ?
 N4 C15 C16 126.2(6) . . ?
 C16 C15 C14 123.2(7) . . ?
 C15 C16 C66 117.1(6) . . ?
 C17 C16 C15 121.4(7) . . ?
 C17 C16 C66 121.5(6) . . ?
 N3 C17 C16 124.8(6) . . ?
 N3 C17 C18 110.1(6) . . ?
 C16 C17 C18 124.6(7) . . ?
 C17 C18 H18 126.3 . . ?
 C19 C18 C17 107.4(7) . . ?
 C19 C18 H18 126.3 . . ?
 C18 C19 H19 126.5 . . ?
 C18 C19 C20 107.1(6) . . ?
 C20 C19 H19 126.5 . . ?
 C1 C20 C19 123.5(7) . . ?
 N3 C20 C1 125.7(7) . . ?
 N3 C20 C19 110.8(6) . . ?
 C22 C21 C11 115.1(7) . . ?
 C26 C21 C11 124.8(7) . . ?
 C26 C21 C22 120.1(7) . . ?
 C21 C22 H22 119.7 . . ?
 C21 C22 C23 120.7(8) . . ?
 C23 C22 H22 119.7 . . ?
 C22 C23 C24 116.5(8) . . ?
 C22 C23 C31 122.1(7) . . ?
 C24 C23 C31 121.4(7) . . ?
 C23 C24 H24 118.1 . . ?
 C25 C24 C23 123.8(7) . . ?
 C25 C24 H24 118.1 . . ?
 C24 C25 C26 117.8(7) . . ?
 C24 C25 C27 118.6(7) . . ?
 C26 C25 C27 123.5(8) . . ?
 C21 C26 C25 121.1(8) . . ?
 C21 C26 H26 119.5 . . ?
 C25 C26 H26 119.5 . . ?
 C25 C27 C28 110.8(7) . . ?
 C29 C27 C25 108.4(8) . . ?
 C29 C27 C28 108.0(8) . . ?
 C29 C27 C30 111.1(7) . . ?
 C30 C27 C25 112.5(9) . . ?
 C30 C27 C28 105.8(9) . . ?
 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 . . ?
 C27 C29 H29A 109.5 . . ?
 C27 C29 H29B 109.5 . . ?
 C27 C29 H29C 109.5 . . ?
 H29A C29 H29B 109.5 . . ?
 H29A C29 H29C 109.5 . . ?
 H29B C29 H29C 109.5 . . ?
 C27 C30 H30A 109.5 . . ?
 C27 C30 H30B 109.5 . . ?
 C27 C30 H30C 109.5 . . ?
 H30A C30 H30B 109.5 . . ?
 H30A C30 H30C 109.5 . . ?
 H30B C30 H30C 109.5 . . ?
 C23 C31 C32 107.6(8) . . ?
 C23 C31 C34 111.6(7) . . ?
 C32 C31 C34 108.3(10) . . ?
 C33 C31 C23 109.1(9) . . ?
 C33 C31 C32 110.9(8) . . ?
 C33 C31 C34 109.4(9) . . ?
 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 . . ?
 C31 C33 H33A 109.5 . . ?
 C31 C33 H33B 109.5 . . ?
 C31 C33 H33C 109.5 . . ?
 H33A C33 H33B 109.5 . . ?
 H33A C33 H33C 109.5 . . ?
 H33B C33 H33C 109.5 . . ?
 C31 C34 H34A 109.5 . . ?
 C31 C34 H34B 109.5 . . ?
 C31 C34 H34C 109.5 . . ?
 H34A C34 H34B 109.5 . . ?
 H34A C34 H34C 109.5 . . ?
 H34B C34 H34C 109.5 . . ?
 C36 C35 C6 119.0(7) . . ?
 C40 C35 C6 121.1(7) . . ?
 C40 C35 C36 119.7(7) . . ?
 C35 C36 H36 119.6 . . ?
 C37 C36 C35 120.9(8) . . ?
 C37 C36 H36 119.6 . . ?
 C36 C37 C38 117.4(7) . . ?
 C36 C37 C45 119.7(8) . . ?
 C38 C37 C45 122.8(7) . . ?
 C37 C38 H38 118.4 . . ?
 C39 C38 C37 123.2(7) . . ?
 C39 C38 H38 118.4 . . ?
 C38 C39 C40 116.5(8) . . ?
 C38 C39 C41 120.7(8) . . ?
 C40 C39 C41 122.8(8) . . ?
 C35 C40 C39 122.3(7) . . ?
 C35 C40 H40 118.8 . . ?
 C39 C40 H40 118.8 . . ?
 C39 C41 C42 112.0(9) . . ?
 C39 C41 C44 110.5(9) . . ?
 C42 C41 C44 105.7(10) . . ?
 C43 C41 C39 110.4(9) . . ?
 C43 C41 C42 109.6(10) . . ?
 C43 C41 C44 108.6(10) . . ?
 C41 C42 H42A 109.5 . . ?
 C41 C42 H42B 109.5 . . ?
 C41 C42 H42C 109.5 . . ?
 H42A C42 H42B 109.5 . . ?
 H42A C42 H42C 109.5 . . ?
 H42B C42 H42C 109.5 . . ?
 C41 C43 H43A 109.5 . . ?
 C41 C43 H43B 109.5 . . ?
 C41 C43 H43C 109.5 . . ?
 H43A C43 H43B 109.5 . . ?
 H43A C43 H43C 109.5 . . ?
 H43B C43 H43C 109.5 . . ?
 C41 C44 H44A 109.5 . . ?
 C41 C44 H44B 109.5 . . ?
 C41 C44 H44C 109.5 . . ?
 H44A C44 H44B 109.5 . . ?
 H44A C44 H44C 109.5 . . ?
 H44B C44 H44C 109.5 . . ?
 C37 C45 C47 108.1(8) . . ?
 C37 C45 C48 112.4(8) . . ?
 C46 C45 C37 111.3(8) . . ?
 C46 C45 C47 110.1(9) . . ?
 C46 C45 C48 107.4(8) . . ?
 C48 C45 C47 107.4(8) . . ?
 C45 C46 H46A 109.5 . . ?
 C45 C46 H46B 109.5 . . ?
 C45 C46 H46C 109.5 . . ?
 H46A C46 H46B 109.5 . . ?
 H46A C46 H46C 109.5 . . ?
 H46B C46 H46C 109.5 . . ?
 C45 C47 H47A 109.5 . . ?
 C45 C47 H47B 109.5 . . ?
 C45 C47 H47C 109.5 . . ?
 H47A C47 H47B 109.5 . . ?
 H47A C47 H47C 109.5 . . ?
 H47B C47 H47C 109.5 . . ?
 C45 C48 H48A 109.5 . . ?
 C45 C48 H48B 109.5 . . ?
 C45 C48 H48C 109.5 . . ?
 H48A C48 H48B 109.5 . . ?
 H48A C48 H48C 109.5 . . ?
 H48B C48 H48C 109.5 . . ?
 C50 C49 H49 119.3 . . ?
 C50 C49 C54 121.4(10) . . ?
 C54 C49 H49 119.3 . . ?
 C49 C50 C1 117.4(8) . . ?
 C49 C50 C51 118.6(8) . . ?
 C51 C50 C1 122.7(8) . . ?
 C50 C51 H51 118.7 . . ?
 C50 C51 C52 122.5(8) . . ?
 C52 C51 H51 118.7 . . ?
 C51 C52 C59 121.2(8) . . ?
 C53 C52 C51 115.7(8) . . ?
 C53 C52 C59 122.6(7) . . ?
 C52 C53 H53 118.3 . . ?
 C52 C53 C54 123.5(8) . . ?
 C54 C53 H53 118.3 . . ?
 C49 C54 C53 117.4(10) . . ?
 C49 C54 C55 122.2(11) . . ?
 C53 C54 C55 120.4(10) . . ?
 C54 C55 C58 104.6(12) . . ?
 C56 C55 C54 110.5(11) . . ?
 C56 C55 C58 112.3(14) . . ?
 C57 C55 C54 110.4(12) . . ?
 C57 C55 C56 106.4(14) . . ?
 C57 C55 C58 112.8(13) . . ?
 C55 C56 H56A 109.5 . . ?
 C55 C56 H56B 109.5 . . ?
 C55 C56 H56C 109.5 . . ?
 H56A C56 H56B 109.5 . . ?
 H56A C56 H56C 109.5 . . ?
 H56B C56 H56C 109.5 . . ?
 C55 C57 H57A 109.5 . . ?
 C55 C57 H57B 109.5 . . ?
 C55 C57 H57C 109.5 . . ?
 H57A C57 H57B 109.5 . . ?
 H57A C57 H57C 109.5 . . ?
 H57B C57 H57C 109.5 . . ?
 C55 C58 H58A 109.5 . . ?
 C55 C58 H58B 109.5 . . ?
 C55 C58 H58C 109.5 . . ?
 H58A C58 H58B 109.5 . . ?
 H58A C58 H58C 109.5 . . ?
 H58B C58 H58C 109.5 . . ?
 C60 C59 C52 110.9(12) . . ?
 C60 C59 C61 110.3(13) . . ?
 C60 C59 C62 110.0(14) . . ?
 C60A C59 C52 110.6(10) . . ?
 C60A C59 C61A 109.0(10) . . ?
 C60A C59 C62A 109.3(11) . . ?
 C61A C59 C52 110.4(9) . . ?
 C61 C59 C52 107.3(12) . . ?
 C61 C59 C62 109.8(14) . . ?
 C62A C59 C52 108.2(10) . . ?
 C62A C59 C61A 109.4(10) . . ?
 C62 C59 C52 108.5(13) . . ?
 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 . . ?
 C59 C60A H60D 109.5 . . ?
 C59 C60A H60E 109.5 . . ?
 C59 C60A H60F 109.5 . . ?
 H60D C60A H60E 109.5 . . ?
 H60D C60A H60F 109.5 . . ?
 H60E C60A H60F 109.5 . . ?
 C59 C61A H61A 109.5 . . ?
 C59 C61A H61B 109.5 . . ?
 C59 C61A H61C 109.5 . . ?
 H61A C61A H61B 109.5 . . ?
 H61A C61A H61C 109.5 . . ?
 H61B C61A H61C 109.5 . . ?
 C59 C61 H61D 109.5 . . ?
 C59 C61 H61E 109.5 . . ?
 C59 C61 H61F 109.5 . . ?
 H61D C61 H61E 109.5 . . ?
 H61D C61 H61F 109.5 . . ?
 H61E C61 H61F 109.5 . . ?
 C59 C62A H62A 109.5 . . ?
 C59 C62A H62B 109.5 . . ?
 C59 C62A H62C 109.5 . . ?
 H62A C62A H62B 109.5 . . ?
 H62A C62A H62C 109.5 . . ?
 H62B C62A H62C 109.5 . . ?
 C59 C62 H62D 109.5 . . ?
 C59 C62 H62E 109.5 . . ?
 C59 C62 H62F 109.5 . . ?
 H62D C62 H62E 109.5 . . ?
 H62D C62 H62F 109.5 . . ?
 H62E C62 H62F 109.5 . . ?
 C64 C63 H63 126.4 . . ?
 C64 C63 C75 107.1(6) . 2_676 ?
 C75 C63 H63 126.4 2_676 . ?
 C63 C64 C65 139.9(7) . . ?
 C63 C64 C76 106.5(7) . 2_676 ?
 C65 C64 C76 113.5(7) . 2_676 ?
 N7 C65 C64 112.8(7) . . ?
 N7 C65 C66 109.5(7) . . ?
 C64 C65 C66 137.7(7) . . ?
 C65 C66 C16 122.9(7) . . ?
 C67 C66 C16 131.5(7) . . ?
 C67 C66 C65 105.4(6) . . ?
 C66 C67 H67 125.7 . . ?
 C66 C67 C68 108.7(7) . . ?
 C68 C67 H67 125.7 . . ?
 N7 C68 C67 107.0(7) . . ?
 N7 C68 C69 124.2(7) . . ?
 C69 C68 C67 128.7(8) . . ?
 C68 C69 C70 122.6(8) . . ?
 C68 C69 C88 118.3(7) . . ?
 C70 C69 C88 119.2(8) . . ?
 N6 C70 C69 126.4(8) . . ?
 N6 C70 C71 108.7(7) . . ?
 C71 C70 C69 124.8(8) . . ?
 C70 C71 H71 126.4 . . ?
 C72 C71 C70 107.3(8) . . ?
 C72 C71 H71 126.4 . . ?
 C71 C72 H72 126.2 . . ?
 C71 C72 C73 107.5(7) . . ?
 C73 C72 H72 126.2 . . ?
 N6 C73 C72 107.4(7) . . ?
 N6 C73 C74 125.9(7) . . ?
 C74 C73 C72 126.6(7) . . ?
 C73 C74 C77 118.3(7) . . ?
 C75 C74 C73 126.1(7) . . ?
 C75 C74 C77 115.5(7) . . ?
 N5 C75 C63 108.5(7) . 2_676 ?
 C74 C75 N5 124.6(7) . . ?
 C74 C75 C63 126.8(7) . 2_676 ?
 N5 C76 Pd1 138.2(5) . . ?
 N5 C76 C64 108.3(6) . 2_676 ?
 C64 C76 Pd1 113.4(5) 2_676 . ?
 C79 C77 C74 120.9(8) . . ?
 C79 C77 C84 120.1(8) . . ?
 C84 C77 C74 118.7(7) . . ?
 H78A C78 H78B 109.5 . . ?
 H78A C78 H78C 109.5 . . ?
 H78B C78 H78C 109.5 . . ?
 C79 C78 H78A 109.5 . . ?
 C79 C78 H78B 109.5 . . ?
 C79 C78 H78C 109.5 . . ?
 C77 C79 C78 122.4(8) . . ?
 C77 C79 C80 117.8(9) . . ?
 C80 C79 C78 119.7(9) . . ?
 C79 C80 H80 119.0 . . ?
 C81 C80 C79 121.9(9) . . ?
 C81 C80 H80 119.0 . . ?
 C80 C81 C82 119.1(11) . . ?
 C83 C81 C80 119.0(9) . . ?
 C83 C81 C82 121.9(11) . . ?
 C81 C82 H82A 109.5 . . ?
 C81 C82 H82B 109.5 . . ?
 C81 C82 H82C 109.5 . . ?
 H82A C82 H82B 109.5 . . ?
 H82A C82 H82C 109.5 . . ?
 H82B C82 H82C 109.5 . . ?
 C81 C83 H83 118.8 . . ?
 C81 C83 C84 122.5(9) . . ?
 C84 C83 H83 118.8 . . ?
 C77 C84 C85 121.4(7) . . ?
 C83 C84 C77 118.6(8) . . ?
 C83 C84 C85 119.9(8) . . ?
 C84 C85 H85A 109.5 . . ?
 C84 C85 H85B 109.5 . . ?
 C84 C85 H85C 109.5 . . ?
 H85A C85 H85B 109.5 . . ?
 H85A C85 H85C 109.5 . . ?
 H85B C85 H85C 109.5 . . ?
 H86A C86 H86B 109.5 . . ?
 H86A C86 H86C 109.5 . . ?
 H86B C86 H86C 109.5 . . ?
 C87 C86 H86A 109.5 . . ?
 C87 C86 H86B 109.5 . . ?
 C87 C86 H86C 109.5 . . ?
 C88 C87 C86 120.2(10) . . ?
 C92 C87 C86 121.9(13) . . ?
 C92 C87 C88 118.0(13) . . ?
 C87 C88 C69 117.7(10) . . ?
 C89 C88 C69 123.2(10) . . ?
 C89 C88 C87 119.0(10) . . ?
 C88 C89 C90 118.9(10) . . ?
 C88 C89 C91 122.5(13) . . ?
 C91 C89 C90 118.6(12) . . ?
 C89 C90 H90A 109.5 . . ?
 C89 C90 H90B 109.5 . . ?
 C89 C90 H90C 109.5 . . ?
 H90A C90 H90B 109.5 . . ?
 H90A C90 H90C 109.5 . . ?
 H90B C90 H90C 109.5 . . ?
 C89 C91 H91 120.9 . . ?
 C93 C91 C89 118.1(15) . . ?
 C93 C91 H91 120.9 . . ?
 C87 C92 H92 118.4 . . ?
 C87 C92 C93 123.1(15) . . ?
 C93 C92 H92 118.4 . . ?
 C91 C93 C92 119.3(14) . . ?
 C91 C93 C94 121.9(18) . . ?
 C92 C93 C94 118.7(19) . . ?
 C93 C94 H94A 109.5 . . ?
 C93 C94 H94B 109.5 . . ?
 C93 C94 H94C 109.5 . . ?
 H94A C94 H94B 109.5 . . ?
 H94A C94 H94C 109.5 . . ?
 H94B C94 H94C 109.5 . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.402
_oxdiff_exptl_absorpt_empirical_full_min  0.719
