data_exp_2204_sq
_audit_creation_date               2022-06-01
_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           'C64 H53 Br N6 Pd2'
_chemical_formula_sum              'C64 H53 Br N6 Pd2'
_chemical_formula_weight           1198.83
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C100 H100 N6 Pd2 Br2'
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'
 'Br' 'Br' -0.6763 1.2805
 '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'
 '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                     15.7666(5)
_cell_length_b                     13.1945(3)
_cell_length_c                     15.9606(5)
_cell_angle_alpha                  90
_cell_angle_beta                   114.654(3)
_cell_angle_gamma                  90
_cell_volume                       3017.65(16)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      4981
_cell_measurement_temperature      100.01(10)
_cell_measurement_theta_max        71.4360
_cell_measurement_theta_min        4.5570
_shelx_estimated_absorpt_T_max     0.590
_shelx_estimated_absorpt_T_min     0.385
_exptl_absorpt_coefficient_mu      5.900
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.34266
_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      1.319
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               1212
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0434
_diffrn_reflns_av_unetI/netI       0.0599
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  1.000
_diffrn_reflns_limit_h_max         18
_diffrn_reflns_limit_h_min         -17
_diffrn_reflns_limit_k_max         15
_diffrn_reflns_limit_k_min         -14
_diffrn_reflns_limit_l_max         16
_diffrn_reflns_limit_l_min         -18
_diffrn_reflns_number              10417
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  1.000
_diffrn_reflns_theta_full          66.599
_diffrn_reflns_theta_max           66.599
_diffrn_reflns_theta_min           3.084
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.01(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   8.0697
_diffrn_detector_type              EosS2
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     21.00 104.00   1.00    1.60    --   34.23   0.00 -30.00   83
  2  ω     37.00  97.00   1.00    6.40    --  105.88 -45.00  30.00   60
  3  ω     73.00  99.00   1.00    6.40    --  105.88 -94.00  60.00   26
  4  ω     23.00  65.00   1.00    1.60    --   34.23-125.00 -60.00   42
  5  ω     53.00 123.00   1.00    6.40    --  105.88 -45.00-150.00   70
  6  ω    110.00 176.00   1.00    6.40    --  105.88  15.00 -60.00   66
  7  ω    136.00 172.00   1.00    6.40    --  105.88  77.00   0.00   36
  8  ω    101.00 168.00   1.00    6.40    --  105.88  61.00 -30.00   67
  9  ω     88.00 158.00   1.00    6.40    --  105.88  45.00  60.00   70
 10  ω     88.00 113.00   1.00    6.40    --  105.88  77.00   0.00   25
 11  ω     78.00 105.00   1.00    6.40    --  105.88  15.00 -60.00   27
 12  ω     39.00  94.00   1.00    6.40    --  105.88 -77.00-120.00   55
 13  ω     24.00  51.00   1.00    1.60    --   34.23-125.00-180.00   27
 14  ω     -8.00  51.00   1.00    1.60    --   34.23 -57.00 -60.00   59
 15  ω    -37.00  53.00   1.00    1.60    --   34.23 -19.00 120.00   90
;
_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        -0.1020892000
_diffrn_orient_matrix_UB_12        -0.0107678000
_diffrn_orient_matrix_UB_13        -0.0711474000
_diffrn_orient_matrix_UB_21        -0.0258338000
_diffrn_orient_matrix_UB_22        0.0968596000
_diffrn_orient_matrix_UB_23        0.0380810000
_diffrn_orient_matrix_UB_31        0.0217895000
_diffrn_orient_matrix_UB_32        0.0642712000
_diffrn_orient_matrix_UB_33        -0.0690906000
_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                  4563
_reflns_number_total               5344
_reflns_odcompleteness_completeness  99.96
_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      ?
_refine_diff_density_max           1.119
_refine_diff_density_min           -0.889
_refine_diff_density_rms           0.134
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.079
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       340
_refine_ls_number_reflns           5344
_refine_ls_number_restraints       6
_refine_ls_R_factor_all            0.0591
_refine_ls_R_factor_gt             0.0516
_refine_ls_restrained_S_all        1.079
_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)+(0.0877P)²+2.8301P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1434
_refine_ls_wR_factor_ref           0.1513
_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. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: H5(0.5) Br1(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C17(H17), C19(H19), C26(H26),
 C28(H28)
4.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_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 0.87883(2) 0.56195(3) 0.47417(2) 0.02240(14) Uani 1 1 d . . . . .
 N1 N 0.7745(3) 0.5868(3) 0.3529(3) 0.0293(9) Uani 1 1 d . . . . .
 N2 N 0.8021(3) 0.6213(3) 0.5381(3) 0.0270(8) Uani 1 1 d . . . . .
 N3 N 0.9864(3) 0.5352(3) 0.5955(3) 0.0254(8) Uani 1 1 d . . . . .
 C1 C 0.9347(3) 0.5079(4) 0.3933(3) 0.0246(9) Uani 1 1 d . . . . .
 C2 C 0.8734(3) 0.5144(4) 0.2943(3) 0.0244(9) Uani 1 1 d . . . . .
 C3 C 0.9201(3) 0.4744(4) 0.2474(3) 0.0252(9) Uani 1 1 d . . . . .
 H3 H 0.898477 0.468598 0.183724 0.030 Uiso 1 1 calc R . . . .
 C4 C 0.7840(4) 0.5590(4) 0.2757(3) 0.0272(10) Uani 1 1 d . . . . .
 C5 C 0.6977(4) 0.5774(4) 0.1995(3) 0.0285(10) Uani 1 1 d . U . . .
 H5 H 0.683924 0.563473 0.138116 0.034 Uiso 0.5 1 calc R . P A 2
 C6 C 0.6381(3) 0.6194(4) 0.2323(3) 0.0304(10) Uani 1 1 d . . . . .
 H6 H 0.577050 0.640480 0.197487 0.037 Uiso 1 1 calc R . . . .
 C7 C 0.6878(3) 0.6246(4) 0.3304(3) 0.0266(10) Uani 1 1 d . . . . .
 C8 C 0.6581(3) 0.6588(4) 0.3975(4) 0.0301(10) Uani 1 1 d . . . . .
 C9 C 0.7122(3) 0.6580(4) 0.4934(3) 0.0299(10) Uani 1 1 d . . . . .
 C10 C 0.6836(4) 0.6951(5) 0.5623(4) 0.0357(12) Uani 1 1 d . . . . .
 H10 H 0.626001 0.723466 0.551786 0.043 Uiso 1 1 calc R . . . .
 C11 C 0.7557(4) 0.6810(4) 0.6452(4) 0.0333(11) Uani 1 1 d . . . . .
 H11 H 0.757237 0.698836 0.702155 0.040 Uiso 1 1 calc R . . . .
 C12 C 0.8295(3) 0.6335(4) 0.6294(3) 0.0280(10) Uani 1 1 d . . . . .
 C13 C 0.9188(3) 0.6026(4) 0.7002(3) 0.0262(9) Uani 1 1 d . . . . .
 C14 C 0.9892(3) 0.5578(3) 0.6834(3) 0.0235(9) Uani 1 1 d . . . . .
 C15 C 0.9319(3) 0.6199(4) 0.7970(3) 0.0252(9) Uani 1 1 d . . . . .
 C16 C 0.9855(3) 0.7006(4) 0.8491(3) 0.0295(10) Uani 1 1 d . . . . .
 C17 C 0.9927(4) 0.7155(4) 0.9393(4) 0.0341(11) Uani 1 1 d . . . . .
 H17 H 1.028139 0.769154 0.974283 0.041 Uiso 1 1 calc R . . . .
 C18 C 0.9478(4) 0.6518(4) 0.9768(4) 0.0380(12) Uani 1 1 d . . . . .
 C19 C 0.8959(5) 0.5718(4) 0.9246(4) 0.0407(13) Uani 1 1 d . . . . .
 H19 H 0.866286 0.528486 0.949938 0.049 Uiso 1 1 calc R . . . .
 C20 C 0.8865(4) 0.5542(4) 0.8347(4) 0.0338(11) Uani 1 1 d . . . . .
 C21 C 0.8276(5) 0.4676(5) 0.7806(5) 0.0465(14) Uani 1 1 d . . . . .
 H21A H 0.769153 0.493131 0.735930 0.070 Uiso 1 1 calc GR . . . .
 H21B H 0.816275 0.421827 0.821551 0.070 Uiso 1 1 calc GR . . . .
 H21C H 0.859478 0.432477 0.749546 0.070 Uiso 1 1 calc GR . . . .
 C22 C 0.9547(6) 0.6685(5) 1.0734(4) 0.0545(18) Uani 1 1 d . . . . .
 H22A H 0.893070 0.671508 1.071572 0.082 Uiso 1 1 calc GR . . . .
 H22B H 0.986684 0.731039 1.097429 0.082 Uiso 1 1 calc GR . . . .
 H22C H 0.988527 0.613489 1.112374 0.082 Uiso 1 1 calc GR . . . .
 C23 C 1.0341(4) 0.7733(4) 0.8120(4) 0.0348(11) Uani 1 1 d . . . . .
 H23A H 1.077683 0.737070 0.795501 0.052 Uiso 1 1 calc GR . . . .
 H23B H 1.066813 0.822842 0.858285 0.052 Uiso 1 1 calc GR . . . .
 H23C H 0.988934 0.806545 0.758539 0.052 Uiso 1 1 calc GR . . . .
 C24 C 0.5597(3) 0.6975(4) 0.3624(3) 0.0317(11) Uani 1 1 d . . . . .
 C25 C 0.5399(4) 0.7985(5) 0.3375(4) 0.0394(12) Uani 1 1 d . . . . .
 C26 C 0.4482(4) 0.8316(5) 0.3071(4) 0.0464(14) Uani 1 1 d . . . . .
 H26 H 0.434368 0.899250 0.290590 0.056 Uiso 1 1 calc R . . . .
 C27 C 0.3768(4) 0.7666(5) 0.3007(5) 0.0477(15) Uani 1 1 d . . . . .
 C28 C 0.3984(4) 0.6657(5) 0.3254(5) 0.0454(14) Uani 1 1 d . . . . .
 H28 H 0.350890 0.621011 0.320614 0.054 Uiso 1 1 calc R . . . .
 C29 C 0.4899(4) 0.6300(5) 0.3574(4) 0.0378(12) Uani 1 1 d . . . . .
 C30 C 0.5102(4) 0.5205(5) 0.3847(5) 0.0453(14) Uani 1 1 d . . . . .
 H30A H 0.531955 0.487348 0.343766 0.068 Uiso 1 1 calc GR . . . .
 H30B H 0.454245 0.487913 0.380880 0.068 Uiso 1 1 calc GR . . . .
 H30C H 0.557244 0.516268 0.446708 0.068 Uiso 1 1 calc GR . . . .
 C31 C 0.6150(5) 0.8715(5) 0.3430(5) 0.0533(16) Uani 1 1 d . . . . .
 H31A H 0.666931 0.865502 0.402049 0.080 Uiso 1 1 calc GR . . . .
 H31B H 0.591020 0.939448 0.335193 0.080 Uiso 1 1 calc GR . . . .
 H31C H 0.635030 0.856400 0.295253 0.080 Uiso 1 1 calc GR . . . .
 C32 C 0.2771(5) 0.8034(6) 0.2687(7) 0.073(3) Uani 1 1 d . . . . .
 H32A H 0.267824 0.829306 0.320480 0.109 Uiso 1 1 calc GR . . . .
 H32B H 0.234993 0.748067 0.241620 0.109 Uiso 1 1 calc GR . . . .
 H32C H 0.265385 0.856147 0.223818 0.109 Uiso 1 1 calc GR . . . .
 Br1 Br 0.66851(8) 0.54248(9) 0.07743(7) 0.0373(3) Uani 0.5 1 d . . P B 1


_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 N1 1.975(4) . ?
 Pd1 N2 2.036(4) . ?
 Pd1 N3 2.002(4) . ?
 Pd1 C1 1.974(5) . ?
 N1 C4 1.353(7) . ?
 N1 C7 1.356(6) . ?
 N2 C9 1.383(6) . ?
 N2 C12 1.347(6) . ?
 N3 C1 1.311(6) 3_766 ?
 N3 C14 1.416(6) . ?
 C1 C2 1.471(6) . ?
 C2 C3 1.357(7) . ?
 C2 C4 1.439(7) . ?
 C3 C14 1.460(7) 3_766 ?
 C4 C5 1.417(7) . ?
 C5 C6 1.368(8) . ?
 C5 Br1 1.864(5) . ?
 C6 C7 1.431(7) . ?
 C7 C8 1.410(7) . ?
 C8 C9 1.407(7) . ?
 C8 C24 1.503(6) . ?
 C9 C10 1.438(7) . ?
 C10 C11 1.350(7) . ?
 C11 C12 1.433(7) . ?
 C12 C13 1.448(7) . ?
 C13 C14 1.379(7) . ?
 C13 C15 1.488(6) . ?
 C15 C16 1.397(7) . ?
 C15 C20 1.410(8) . ?
 C16 C17 1.412(7) . ?
 C16 C23 1.494(8) . ?
 C17 C18 1.384(8) . ?
 C18 C19 1.382(9) . ?
 C18 C22 1.516(7) . ?
 C19 C20 1.399(8) . ?
 C20 C21 1.498(8) . ?
 C24 C25 1.389(8) . ?
 C24 C29 1.391(8) . ?
 C25 C26 1.390(8) . ?
 C25 C31 1.501(9) . ?
 C26 C27 1.384(10) . ?
 C27 C28 1.390(10) . ?
 C27 C32 1.516(8) . ?
 C28 C29 1.397(8) . ?
 C29 C30 1.505(9) . ?

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
 N1 Pd1 N2 90.07(17) . . ?
 N1 Pd1 N3 178.58(16) . . ?
 N3 Pd1 N2 91.35(16) . . ?
 C1 Pd1 N1 80.54(18) . . ?
 C1 Pd1 N2 170.59(17) . . ?
 C1 Pd1 N3 98.04(18) . . ?
 C4 N1 Pd1 119.0(3) . . ?
 C4 N1 C7 109.9(4) . . ?
 C7 N1 Pd1 131.0(3) . . ?
 C9 N2 Pd1 124.9(3) . . ?
 C12 N2 Pd1 126.8(3) . . ?
 C12 N2 C9 108.3(4) . . ?
 C1 N3 Pd1 125.5(3) 3_766 . ?
 C1 N3 C14 108.7(4) 3_766 . ?
 C14 N3 Pd1 125.8(3) . . ?
 N3 C1 Pd1 136.5(3) 3_766 . ?
 N3 C1 C2 109.4(4) 3_766 . ?
 C2 C1 Pd1 114.1(3) . . ?
 C3 C2 C1 107.8(4) . . ?
 C3 C2 C4 139.0(5) . . ?
 C4 C2 C1 113.2(4) . . ?
 C2 C3 C14 106.3(4) . 3_766 ?
 N1 C4 C2 113.1(4) . . ?
 N1 C4 C5 107.7(4) . . ?
 C5 C4 C2 139.1(5) . . ?
 C4 C5 Br1 125.7(4) . . ?
 C6 C5 C4 108.0(4) . . ?
 C6 C5 Br1 126.2(4) . . ?
 C5 C6 C7 106.7(4) . . ?
 N1 C7 C6 107.7(4) . . ?
 N1 C7 C8 122.3(4) . . ?
 C8 C7 C6 130.0(4) . . ?
 C7 C8 C24 116.4(4) . . ?
 C9 C8 C7 125.5(4) . . ?
 C9 C8 C24 118.1(5) . . ?
 N2 C9 C8 126.1(5) . . ?
 N2 C9 C10 107.8(4) . . ?
 C8 C9 C10 126.1(5) . . ?
 C11 C10 C9 107.3(5) . . ?
 C10 C11 C12 107.6(4) . . ?
 N2 C12 C11 109.0(4) . . ?
 N2 C12 C13 125.4(4) . . ?
 C11 C12 C13 125.6(4) . . ?
 C12 C13 C15 115.8(4) . . ?
 C14 C13 C12 124.6(4) . . ?
 C14 C13 C15 119.6(4) . . ?
 N3 C14 C3 107.7(4) . 3_766 ?
 C13 C14 N3 126.0(4) . . ?
 C13 C14 C3 126.3(4) . 3_766 ?
 C16 C15 C13 121.4(5) . . ?
 C16 C15 C20 120.2(5) . . ?
 C20 C15 C13 118.3(5) . . ?
 C15 C16 C17 119.0(5) . . ?
 C15 C16 C23 122.5(4) . . ?
 C17 C16 C23 118.6(5) . . ?
 C18 C17 C16 121.2(5) . . ?
 C17 C18 C22 121.3(6) . . ?
 C19 C18 C17 119.0(5) . . ?
 C19 C18 C22 119.8(6) . . ?
 C18 C19 C20 121.8(6) . . ?
 C15 C20 C21 121.7(5) . . ?
 C19 C20 C15 118.7(5) . . ?
 C19 C20 C21 119.5(5) . . ?
 C25 C24 C8 120.5(5) . . ?
 C25 C24 C29 121.3(5) . . ?
 C29 C24 C8 118.2(5) . . ?
 C24 C25 C26 118.6(6) . . ?
 C24 C25 C31 121.4(5) . . ?
 C26 C25 C31 120.0(6) . . ?
 C27 C26 C25 121.7(6) . . ?
 C26 C27 C28 118.6(5) . . ?
 C26 C27 C32 121.5(7) . . ?
 C28 C27 C32 119.9(6) . . ?
 C27 C28 C29 121.3(6) . . ?
 C24 C29 C28 118.5(6) . . ?
 C24 C29 C30 122.1(5) . . ?
 C28 C29 C30 119.4(6) . . ?

_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 0.682 0.256 -0.034 175 54 ' '
 2 0.682 0.244 0.466 175 54 ' '
 3 0.318 0.756 0.534 176 54 ' '
 4 0.318 0.744 1.034 176 54 ' '

_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  2.609
_oxdiff_exptl_absorpt_empirical_full_min  0.638
