data_exp_2188_sq_sq
_audit_creation_date               2023-01-04
_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. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C64 H56 N6 O Pd'
_chemical_formula_sum              'C64 H56 N6 O Pd'
_chemical_formula_weight           1031.54
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C100 H100 N6 O1 Pd1'
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'
 'O' 'O' 0.0492 0.0322 '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        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
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'

_cell_length_a                     15.8106(14)
_cell_length_b                     11.2102(10)
_cell_length_c                     17.812(3)
_cell_angle_alpha                  90
_cell_angle_beta                   105.385(11)
_cell_angle_gamma                  90
_cell_volume                       3043.8(6)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      2284
_cell_measurement_temperature      100.01(16)
_cell_measurement_theta_max        71.1800
_cell_measurement_theta_min        4.6890
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      2.782
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.53974
_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      1.126
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1072
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.2
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0436
_diffrn_reflns_av_unetI/netI       0.0697
_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         -18
_diffrn_reflns_limit_k_max         13
_diffrn_reflns_limit_k_min         -6
_diffrn_reflns_limit_l_max         21
_diffrn_reflns_limit_l_min         -16
_diffrn_reflns_number              10376
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.999
_diffrn_reflns_theta_full          66.587
_diffrn_reflns_theta_max           66.587
_diffrn_reflns_theta_min           2.899
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.01(16)
_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     20.00  99.00   1.00    3.00    --   34.73  38.00 120.00   79
  2  ω     40.00 121.00   1.00   12.00    --  105.88 -45.00  60.00   81
  3  ω     70.00  98.00   1.00   12.00    --  105.88 -94.00 120.00   28
  4  ω     19.00  73.00   1.00    3.00    --   34.73 -99.00 -30.00   54
  5  ω      2.00  49.00   1.00    3.00    --   34.73 -99.00 -60.00   47
  6  ω    107.00 153.00   1.00   12.00    --  105.88  61.00  60.00   46
  7  ω    111.00 153.00   1.00   12.00    --  105.88 111.00 -30.00   42
  8  ω     88.00 170.00   1.00   12.00    --  105.88  45.00  30.00   82
  9  ω     62.00 109.00   1.00   12.00    --  105.88 -94.00 -30.00   47
 10  ω     39.00 119.00   1.00   12.00    --  105.88 -45.00-120.00   80
 11  ω     37.00 109.00   1.00   12.00    --  105.88-111.00 -60.00   72
 12  ω     23.00  88.00   1.00    3.00    --   34.73-125.00-180.00   65
 13  ω      3.00  62.00   1.00    3.00    --   34.73 -99.00  30.00   59
;
_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        0.0757370000
_diffrn_orient_matrix_UB_12        -0.0760936000
_diffrn_orient_matrix_UB_13        0.0490993000
_diffrn_orient_matrix_UB_21        0.0513368000
_diffrn_orient_matrix_UB_22        0.0182255000
_diffrn_orient_matrix_UB_23        -0.0616283000
_diffrn_orient_matrix_UB_31        0.0427622000
_diffrn_orient_matrix_UB_32        0.1129596000
_diffrn_orient_matrix_UB_33        0.0429340000
_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                  3484
_reflns_number_total               5374
_reflns_odcompleteness_completeness  99.86
_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 (Sheldrick, 2015)'
_refine_diff_density_max           0.338
_refine_diff_density_min           -0.462
_refine_diff_density_rms           0.063
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.054
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       377
_refine_ls_number_reflns           5374
_refine_ls_number_restraints       77
_refine_ls_R_factor_all            0.1190
_refine_ls_R_factor_gt             0.0898
_refine_ls_restrained_S_all        1.067
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1434P)²+1.4456P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2573
_refine_ls_wR_factor_ref           0.2816
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 O1A, O2A, C32A, C32, N3, N4, C30, C31, C29
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O1A) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(C32A)
\\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C31) \\sim Ueq,
Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(Pd2A)=0.5*(1-FVAR(2))
 Sof(Pd1A)=0.5*FVAR(2)
 Fixed Sof: H2(0.5) H1(0.5) N4(0.5) N3(0.5) O1A(0.25) O2A(0.25) C32(0.5)
 C32A(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N1(H1), C16(H16), C2(H2A), C17(H17), C3(H3), C30(H30), C10(H10),
 C22(H22), C24(H24), C8(H8)
5.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C28(H28A,H28B,H28C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_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
 N2 N 0.6529(3) 0.4924(4) 0.3704(3) 0.0741(13) Uani 1 1 d . . . . .
 H2 H 0.606239 0.503522 0.387602 0.089 Uiso 0.5 1 calc R . P A .
 N1 N 0.4844(3) 0.5932(4) 0.3057(3) 0.0811(14) Uani 1 1 d . . . . .
 H1 H 0.514243 0.553032 0.346681 0.097 Uiso 0.5 1 calc R . P B .
 C18 C 0.7276(3) 0.4408(4) 0.4094(4) 0.0700(14) Uani 1 1 d . . . . .
 C19 C 0.7471(3) 0.3960(4) 0.4881(4) 0.0682(14) Uani 1 1 d . . . . .
 C15 C 0.6620(4) 0.5259(5) 0.2970(4) 0.0704(14) Uani 1 1 d . . . . .
 C29 C 0.6931(3) 0.4000(5) 0.5350(4) 0.0741(14) Uani 1 1 d . U . . .
 C16 C 0.7460(4) 0.4920(5) 0.2924(4) 0.0792(16) Uani 1 1 d . . . . .
 H16 H 0.769726 0.504251 0.249307 0.095 Uiso 1 1 calc R . . . .
 C2 C 0.3795(4) 0.6931(5) 0.2250(4) 0.0768(16) Uani 1 1 d . . . . .
 H2A H 0.325383 0.732219 0.202582 0.092 Uiso 1 1 calc R . . . .
 C20 C 0.8378(3) 0.3467(5) 0.5199(4) 0.0740(16) Uani 1 1 d . . . . .
 C17 C 0.7874(4) 0.4382(5) 0.3611(4) 0.0764(16) Uani 1 1 d . . . . .
 H17 H 0.844809 0.405364 0.374387 0.092 Uiso 1 1 calc R . . . .
 C1 C 0.4028(4) 0.6358(5) 0.2967(4) 0.0793(16) Uani 1 1 d . . . . .
 C4 C 0.5146(4) 0.6203(4) 0.2436(4) 0.0718(14) Uani 1 1 d . . . . .
 C21 C 0.9064(4) 0.4239(5) 0.5548(4) 0.0749(15) Uani 1 1 d . . . . .
 C3 C 0.4466(4) 0.6836(5) 0.1931(4) 0.0758(15) Uani 1 1 d . . . . .
 H3 H 0.447970 0.714889 0.143874 0.091 Uiso 1 1 calc R . . . .
 C30 C 0.7048(4) 0.3591(5) 0.6145(4) 0.0745(14) Uani 1 1 d . U . . .
 H30 H 0.756156 0.320952 0.645036 0.089 Uiso 1 1 calc R . . . .
 C5 C 0.5986(4) 0.5868(5) 0.2393(4) 0.0722(14) Uani 1 1 d . . . . .
 C6 C 0.6226(4) 0.6166(5) 0.1659(4) 0.0775(15) Uani 1 1 d . . . . .
 C31 C 0.6341(4) 0.3821(7) 0.6387(4) 0.0906(18) Uani 1 1 d . U . . .
 C26 C 0.8901(4) 0.5559(6) 0.5625(5) 0.0910(19) Uani 1 1 d . . . . .
 H26A H 0.851196 0.585561 0.513703 0.136 Uiso 1 1 calc GR . . . .
 H26B H 0.946023 0.598927 0.573656 0.136 Uiso 1 1 calc GR . . . .
 H26C H 0.862572 0.568578 0.605059 0.136 Uiso 1 1 calc GR . . . .
 C11 C 0.6045(5) 0.5351(6) 0.1050(5) 0.0881(19) Uani 1 1 d . . . . .
 C10 C 0.6219(6) 0.5652(8) 0.0334(5) 0.106(3) Uani 1 1 d . . . . .
 H10 H 0.608959 0.509755 -0.008396 0.127 Uiso 1 1 calc R . . . .
 C9 C 0.6583(5) 0.6769(9) 0.0238(6) 0.111(3) Uani 1 1 d . . . . .
 C22 C 0.9900(4) 0.3774(7) 0.5815(5) 0.102(2) Uani 1 1 d . . . . .
 H22 H 1.036253 0.429217 0.607069 0.123 Uiso 1 1 calc R . . . .
 C7 C 0.6574(5) 0.7274(7) 0.1565(5) 0.101(2) Uani 1 1 d . . . . .
 C25 C 0.8548(5) 0.2261(6) 0.5142(7) 0.123(3) Uani 1 1 d . . . . .
 C23 C 1.0092(4) 0.2583(7) 0.5725(7) 0.128(4) Uani 1 1 d . . . . .
 C13 C 0.6725(7) 0.8202(8) 0.2234(5) 0.138(4) Uani 1 1 d . . . . .
 H13A H 0.617248 0.861513 0.221270 0.207 Uiso 1 1 calc GR . . . .
 H13B H 0.716551 0.878396 0.217513 0.207 Uiso 1 1 calc GR . . . .
 H13C H 0.693132 0.779411 0.273559 0.207 Uiso 1 1 calc GR . . . .
 C12 C 0.5688(7) 0.4120(6) 0.1144(5) 0.122(3) Uani 1 1 d . . . . .
 H12A H 0.608951 0.371045 0.158280 0.183 Uiso 1 1 calc GR . . . .
 H12B H 0.563379 0.365850 0.066673 0.183 Uiso 1 1 calc GR . . . .
 H12C H 0.511023 0.419583 0.124493 0.183 Uiso 1 1 calc GR . . . .
 C24 C 0.9420(5) 0.1873(7) 0.5395(7) 0.146(5) Uani 1 1 d . . . . .
 H24 H 0.953988 0.105554 0.532611 0.176 Uiso 1 1 calc R . . . .
 C8 C 0.6746(6) 0.7536(10) 0.0841(5) 0.120(3) Uani 1 1 d . . . . .
 H8 H 0.698938 0.829246 0.077746 0.144 Uiso 1 1 calc R . . . .
 C14 C 0.6727(6) 0.7072(11) -0.0538(5) 0.135(4) Uani 1 1 d . . . . .
 H14A H 0.691215 0.635622 -0.076707 0.203 Uiso 1 1 calc GR . . . .
 H14B H 0.718282 0.768518 -0.047093 0.203 Uiso 1 1 calc GR . . . .
 H14C H 0.617919 0.737441 -0.088395 0.203 Uiso 1 1 calc GR . . . .
 C28 C 0.7781(6) 0.1395(7) 0.4799(9) 0.173(6) Uani 1 1 d . . . . .
 H28A H 0.729933 0.183329 0.444688 0.259 Uiso 1 1 calc GR . . . .
 H28B H 0.757491 0.104492 0.522272 0.259 Uiso 1 1 calc GR . . . .
 H28C H 0.798203 0.075994 0.451009 0.259 Uiso 1 1 calc GR . . . .
 C27 C 1.1021(5) 0.2142(9) 0.6065(10) 0.222(9) Uani 1 1 d . . . . .
 H27A H 1.143363 0.268431 0.591439 0.333 Uiso 1 1 calc GR . . . .
 H27B H 1.108215 0.134022 0.586570 0.333 Uiso 1 1 calc GR . . . .
 H27C H 1.114767 0.211483 0.663375 0.333 Uiso 1 1 calc GR . . . .
 N4 N 0.6027(8) 0.4186(11) 0.5006(8) 0.081(3) Uani 0.5 1 d . U P C 2
 N3 N 0.6142(7) 0.4738(11) 0.5240(7) 0.069(2) Uani 0.5 1 d . U P C 1
 O1A O 0.5369(9) 0.5731(10) 0.5995(7) 0.055(3) Uani 0.25 1 d . U P C 1
 O2A O 0.4744(11) 0.3569(13) 0.5394(10) 0.077(4) Uani 0.25 1 d . U P C 2
 C32 C 0.5831(9) 0.4811(16) 0.5864(9) 0.088(3) Uani 0.5 1 d . U P C 1
 C32A C 0.5661(9) 0.4035(16) 0.5583(10) 0.095(4) Uani 0.5 1 d . U P C 2
 Pd1A Pd 0.5467(2) 0.5397(11) 0.4160(5) 0.0644(16) Uani 0.326(15) 1 d . . P C 1
 Pd2A Pd 0.5384(4) 0.4956(15) 0.3973(7) 0.0616(16) Uani 0.174(15) 1 d . . P C 2


_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
 N2 C18 1.333(7) . ?
 N2 C15 1.403(8) . ?
 N2 Pd1A 2.118(7) . ?
 N2 Pd2A 1.992(7) . ?
 N1 C1 1.345(8) . ?
 N1 C4 1.351(8) . ?
 N1 Pd1A 2.039(7) . ?
 N1 Pd2A 1.962(7) . ?
 C18 C19 1.443(9) . ?
 C18 C17 1.437(9) . ?
 C19 C29 1.345(9) . ?
 C19 C20 1.501(7) . ?
 C15 C16 1.405(9) . ?
 C15 C5 1.407(8) . ?
 C29 C30 1.453(9) . ?
 C29 N4 1.413(13) . ?
 C29 N3 1.465(12) . ?
 C16 C17 1.364(9) . ?
 C2 C1 1.390(9) . ?
 C2 C3 1.333(9) . ?
 C20 C21 1.398(8) . ?
 C20 C25 1.387(9) . ?
 C1 C31 1.436(10) 3_666 ?
 C4 C3 1.398(8) . ?
 C4 C5 1.401(8) . ?
 C21 C26 1.515(9) . ?
 C21 C22 1.382(8) . ?
 C30 C31 1.325(9) . ?
 C5 C6 1.494(9) . ?
 C6 C11 1.388(10) . ?
 C6 C7 1.386(9) . ?
 C31 C32 1.534(14) . ?
 C31 C32A 1.564(17) . ?
 C11 C10 1.415(11) . ?
 C11 C12 1.517(10) . ?
 C10 C9 1.407(12) . ?
 C9 C8 1.345(13) . ?
 C9 C14 1.499(11) . ?
 C22 C23 1.388(11) . ?
 C7 C13 1.552(12) . ?
 C7 C8 1.418(11) . ?
 C25 C24 1.401(10) . ?
 C25 C28 1.547(11) . ?
 C23 C24 1.333(12) . ?
 C23 C27 1.515(9) . ?
 N4 C32A 1.32(2) . ?
 N4 Pd2A 2.042(13) . ?
 N3 C32 1.332(19) . ?
 N3 Pd1A 2.073(11) . ?
 O1A C32 1.32(2) . ?
 O1A Pd1A 1.797(16) 3_666 ?
 O2A C32A 1.49(2) . ?
 O2A Pd2A 2.04(3) 3_666 ?
 C32 Pd1A 2.054(14) 3_666 ?
 C32A Pd2A 2.308(19) 3_666 ?

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
 C18 N2 C15 107.8(5) . . ?
 C18 N2 Pd1A 126.3(5) . . ?
 C18 N2 Pd2A 128.2(4) . . ?
 C15 N2 Pd1A 125.3(4) . . ?
 C15 N2 Pd2A 122.9(4) . . ?
 C1 N1 C4 111.0(5) . . ?
 C1 N1 Pd1A 115.0(5) . . ?
 C1 N1 Pd2A 119.3(5) . . ?
 C4 N1 Pd1A 132.1(4) . . ?
 C4 N1 Pd2A 129.5(5) . . ?
 N2 C18 C19 126.0(6) . . ?
 N2 C18 C17 109.2(5) . . ?
 C17 C18 C19 124.8(5) . . ?
 C18 C19 C20 115.5(5) . . ?
 C29 C19 C18 125.8(5) . . ?
 C29 C19 C20 118.6(5) . . ?
 N2 C15 C16 108.3(5) . . ?
 N2 C15 C5 125.6(5) . . ?
 C16 C15 C5 126.1(6) . . ?
 C19 C29 C30 131.1(5) . . ?
 C19 C29 N4 118.1(8) . . ?
 C19 C29 N3 126.4(7) . . ?
 C30 C29 N3 101.1(7) . . ?
 N4 C29 C30 108.8(7) . . ?
 C17 C16 C15 107.7(6) . . ?
 C3 C2 C1 107.9(5) . . ?
 C21 C20 C19 119.4(5) . . ?
 C25 C20 C19 121.0(5) . . ?
 C25 C20 C21 119.5(5) . . ?
 C16 C17 C18 107.0(5) . . ?
 N1 C1 C2 106.6(6) . . ?
 N1 C1 C31 115.8(5) . 3_666 ?
 C2 C1 C31 137.4(6) . 3_666 ?
 N1 C4 C3 105.2(6) . . ?
 N1 C4 C5 122.0(5) . . ?
 C3 C4 C5 132.8(6) . . ?
 C20 C21 C26 120.9(5) . . ?
 C22 C21 C20 118.6(6) . . ?
 C22 C21 C26 120.5(6) . . ?
 C2 C3 C4 109.3(6) . . ?
 C31 C30 C29 110.8(5) . . ?
 C15 C5 C6 116.8(5) . . ?
 C4 C5 C15 126.3(6) . . ?
 C4 C5 C6 116.9(5) . . ?
 C11 C6 C5 119.3(5) . . ?
 C7 C6 C5 120.5(6) . . ?
 C7 C6 C11 120.1(7) . . ?
 C1 C31 C32 109.1(7) 3_666 . ?
 C1 C31 C32A 115.3(7) 3_666 . ?
 C30 C31 C1 142.2(6) . 3_666 ?
 C30 C31 C32 107.3(7) . . ?
 C30 C31 C32A 99.6(7) . . ?
 C6 C11 C10 119.9(7) . . ?
 C6 C11 C12 121.2(7) . . ?
 C10 C11 C12 118.9(8) . . ?
 C9 C10 C11 120.3(8) . . ?
 C10 C9 C14 118.7(10) . . ?
 C8 C9 C10 118.0(8) . . ?
 C8 C9 C14 123.1(9) . . ?
 C21 C22 C23 122.8(7) . . ?
 C6 C7 C13 119.6(7) . . ?
 C6 C7 C8 118.2(8) . . ?
 C8 C7 C13 122.1(7) . . ?
 C20 C25 C24 118.2(7) . . ?
 C20 C25 C28 119.6(6) . . ?
 C24 C25 C28 122.3(7) . . ?
 C22 C23 C27 119.1(8) . . ?
 C24 C23 C22 116.9(6) . . ?
 C24 C23 C27 123.8(8) . . ?
 C23 C24 C25 123.9(8) . . ?
 C9 C8 C7 123.4(8) . . ?
 C29 N4 Pd2A 131.1(9) . . ?
 C32A N4 C29 104.2(11) . . ?
 C32A N4 Pd2A 122.7(10) . . ?
 C29 N3 Pd1A 122.4(8) . . ?
 C32 N3 C29 114.4(10) . . ?
 C32 N3 Pd1A 122.6(9) . . ?
 C32 O1A Pd1A 80.9(10) . 3_666 ?
 C31 C32 Pd1A 107.0(9) . 3_666 ?
 N3 C32 C31 102.1(10) . . ?
 N3 C32 Pd1A 124.3(11) . 3_666 ?
 O1A C32 C31 133.2(13) . . ?
 O1A C32 N3 122.7(13) . . ?
 O1A C32 Pd1A 59.7(8) . 3_666 ?
 C31 C32A Pd2A 98.2(9) . 3_666 ?
 N4 C32A C31 113.3(11) . . ?
 N4 C32A O2A 118.0(16) . . ?
 O2A C32A C31 122.9(12) . . ?
 N1 Pd1A N2 86.2(3) . . ?
 N1 Pd1A N3 175.3(8) . . ?
 N3 Pd1A N2 90.1(4) . . ?
 N2 Pd2A N4 86.7(4) . . ?
 N1 Pd2A N2 91.9(3) . . ?
 N1 Pd2A N4 171.0(12) . . ?

_platon_squeeze_details            ?
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
 1 0.000 -0.051 0.250 409 106 ' '
 2 0.000 0.001 0.750 409 106 ' '

_platon_squeeze_void_probe_radius  1.20
_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  1.883
_oxdiff_exptl_absorpt_empirical_full_min  0.491
