# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5_sq
_database_code_depnum_ccdc_archive 'CCDC 1840207'
loop_
_audit_author_name
_audit_author_address
'Yan-An Li'
;Shandong Normal University
China
;
_audit_update_record             
;
2021-06-21 deposited with the CCDC.	2021-07-09 downloaded from the CCDC.
;
_audit_creation_date             2021-06-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C264 H224 N72 O24 Pd6, 4(N O3)'
_chemical_formula_sum            'C264 H224 N76 O36 Pd6'
_chemical_formula_weight         5675.58
_chemical_melting_point          ?
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      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   28.5568(17)
_cell_length_b                   28.5568(17)
_cell_length_c                   28.6245(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     23343(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6413
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      56.8590
_cell_measurement_theta_min      3.7820
_shelx_estimated_absorpt_T_max   0.897
_shelx_estimated_absorpt_T_min   0.607
_exptl_absorpt_coefficient_mu    2.221
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.807
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5808
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1256
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            76610
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.298
_diffrn_reflns_theta_min         3.785
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00  69.00   1.00   10.00    --    0.00  57.00   0.00   36
  2  ω    -32.00  19.00   1.00   10.00    --    0.00  99.00 129.00   51
  3  ω     -2.00  51.00   1.00   10.00    --    0.00  57.00 -90.00   53
  4  ω     -1.00  28.00   1.00   10.00    --    0.00  57.00   0.00   29
  5  ω     25.00  95.00   1.00   12.50    --   54.00  77.00  60.00   70
  6  ω      1.00  96.00   1.00   12.50    --   54.00 -99.00 150.00   95
  7  ω     46.00 108.00   1.00   12.50    --   54.00  57.00-150.00   62
  8  ω     64.00  91.00   1.00   12.50    --   54.00  37.00-180.00   27
  9  ω     37.00 124.00   1.00   12.50    --   54.00  37.00 -60.00   87
 10  ω     39.00 107.00   1.00   12.50    --   54.00  57.00   0.00   68
 11  ω     39.00 106.00   1.00   12.50    --   54.00-125.00 -30.00   67
 12  ω     38.00 130.00   1.00   12.50    --  108.00 -50.00 120.00   92
 13  ω    152.00 178.00   1.00   12.50    --  108.00  25.00 -60.00   26
 14  ω     75.00 147.00   1.00   12.50    --  108.00  25.00 -60.00   72
 15  ω     39.00 113.00   1.00   12.50    --  108.00-111.00  90.00   74
 16  ω     47.00 141.00   1.00   12.50    --  108.00 -91.00 120.00   94
 17  ω     89.00 139.00   1.00   12.50    --  108.00  77.00 -30.00   50
 18  ω    125.00 152.00   1.00   12.50    --  108.00  25.00  90.00   27
 19  ω     78.00 105.00   1.00   12.50    --  108.00  25.00  90.00   27
 20  ω     81.00 115.00   1.00   12.50    --  108.00-111.00 -30.00   34
 21  ω    104.00 177.00   1.00   12.50    --  108.00 111.00 150.00   73
 22  ω     81.00 114.00   1.00   12.50    --  108.00-111.00-120.00   33
 23  ω     36.00  63.00   1.00   12.50    --  108.00-111.00 -30.00   27
 24  ω     43.00 122.00   1.00   12.50    --  108.00 -63.00-120.00   79
 25  ω     41.00 111.00   1.00   12.50    --  108.00 -37.00  30.00   70
 26  ω     91.00 178.00   1.00   12.50    --  108.00  37.00-150.00   87
 27  ω    100.00 141.00   1.00   12.50    --  108.00 111.00  90.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0153065000
_diffrn_orient_matrix_UB_12      -0.0068128000
_diffrn_orient_matrix_UB_13      0.0423317000
_diffrn_orient_matrix_UB_21      0.0101109500
_diffrn_orient_matrix_UB_22      0.0249019500
_diffrn_orient_matrix_UB_23      0.0014020000
_diffrn_orient_matrix_UB_31      -0.0197841000
_diffrn_orient_matrix_UB_32      0.0075991000
_diffrn_orient_matrix_UB_33      0.0334305000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_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                6166
_reflns_number_total             11419
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (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         0.828
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         11419
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1546
_refine_ls_R_factor_gt           0.1005
_refine_ls_restrained_S_all      1.057
_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)+(0.1628P)²+83.6397P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2901
_refine_ls_wR_factor_ref         0.3516
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C15A, C14, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(1)
 Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C14(H14C,H14D), C14(H14A,H14B), C16(H16A,H16B), C18(H18A,H18B)
4.b Me refined with riding coordinates:
 C15A(H15A,H15B,H15C), C15(H15D,H15E,H15F)
4.c Aromatic/amide H refined with riding coordinates:
 N7(H7), C1(H1), C2(H2), C4(H4), C5(H5), C23(H23), C24(H24), C25(H25),
 C26(H26), C30(H30), C31(H31), C32(H32), C33(H33)
4.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C)
;
_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
Pd1 Pd -0.18258(3) 0.31269(3) 0.0000 0.0730(3) Uani 1 2 d S T P . .
Pd2 Pd 0.0000 0.0000 0.37580(5) 0.0841(4) Uani 1 4 d S T P . .
O1 O -0.0097(2) 0.3458(2) 0.1706(2) 0.0850(15) Uani 1 1 d . . . . .
O2 O 0.07239(19) 0.22415(19) 0.3155(2) 0.0795(14) Uani 1 1 d . . . . .
O3 O 0.19031(19) 0.30553(18) 0.16991(19) 0.0752(14) Uani 1 1 d . . . . .
N1 N -0.1369(2) 0.3327(2) 0.0497(3) 0.0735(17) Uani 1 1 d . . . . .
N2 N -0.0611(3) 0.3975(3) 0.1973(3) 0.107(3) Uani 1 1 d . . . . .
N3 N -0.0225(3) 0.3966(3) 0.2274(3) 0.108(3) Uani 1 1 d . . . . .
N4 N 0.1062(3) 0.2715(3) 0.3666(3) 0.102(3) Uani 1 1 d . . . . .
N5 N 0.0948(3) 0.2298(3) 0.3888(3) 0.095(2) Uani 1 1 d . . . . .
N6 N 0.0242(2) 0.0662(2) 0.3734(3) 0.0812(18) Uani 1 1 d . . . . .
N7 N 0.2061(3) 0.3776(3) 0.1890(3) 0.097(2) Uani 1 1 d . . . . .
H7 H 0.2048 0.4053 0.2023 0.116 Uiso 1 1 calc R . . . .
N8 N 0.2393(3) 0.3630(3) 0.1569(3) 0.096(2) Uani 1 1 d . . . . .
N9 N 0.2890(2) 0.2275(2) 0.0506(2) 0.0682(15) Uani 1 1 d . . . . .
C1 C -0.1022(3) 0.3058(3) 0.0637(3) 0.090(3) Uani 1 1 d . . . . .
H1 H -0.0975 0.2769 0.0480 0.109 Uiso 1 1 calc R . . . .
C2 C -0.0725(3) 0.3170(3) 0.0996(3) 0.086(2) Uani 1 1 d . . . . .
H2 H -0.0474 0.2965 0.1071 0.103 Uiso 1 1 calc R . . . .
C3 C -0.0786(3) 0.3563(3) 0.1239(4) 0.087(2) Uani 1 1 d . . . . .
C4 C -0.1151(3) 0.3864(3) 0.1089(3) 0.083(2) Uani 1 1 d . . . . .
H4 H -0.1202 0.4155 0.1240 0.100 Uiso 1 1 calc R . . . .
C5 C -0.1427(3) 0.3731(3) 0.0727(3) 0.077(2) Uani 1 1 d . . . . .
H5 H -0.1674 0.3934 0.0633 0.092 Uiso 1 1 calc R . . . .
C6 C -0.0513(3) 0.3683(3) 0.1649(3) 0.090(3) Uani 1 1 d . . . . .
C7 C 0.0067(3) 0.3656(3) 0.2110(3) 0.086(2) Uani 1 1 d . . . . .
C8 C 0.0506(4) 0.3471(3) 0.2294(4) 0.091(3) Uani 1 1 d . . . . .
C9 C 0.0496(3) 0.3178(3) 0.2693(3) 0.078(2) Uani 1 1 d . . . . .
C10 C 0.0927(3) 0.3010(3) 0.2850(3) 0.081(2) Uani 1 1 d . . . . .
C11 C 0.1363(3) 0.3099(3) 0.2625(3) 0.075(2) Uani 1 1 d . . . . .
C12 C 0.1337(3) 0.3393(3) 0.2230(3) 0.077(2) Uani 1 1 d . . . . .
C13 C 0.0938(3) 0.3586(3) 0.2061(3) 0.079(2) Uani 1 1 d . . . . .
C14 C 0.0057(3) 0.3047(4) 0.2931(4) 0.104(3) Uani 1 1 d . U . . .
H14C H -0.0144 0.3326 0.2974 0.124 Uiso 0.718(17) 1 calc R . . A 2
H14D H 0.0127 0.2912 0.3242 0.124 Uiso 0.718(17) 1 calc R . . A 2
H14A H 0.0056 0.2704 0.2985 0.124 Uiso 0.282(17) 1 calc R . . A 1
H14B H -0.0211 0.3122 0.2725 0.124 Uiso 0.282(17) 1 calc R . . A 1
C15A C -0.0218(6) 0.2650(6) 0.2598(7) 0.127(6) Uani 0.718(17) 1 d . U . A 2
H15A H -0.0511 0.2556 0.2749 0.191 Uiso 0.718(17) 1 calc R . . A 2
H15B H -0.0286 0.2786 0.2291 0.191 Uiso 0.718(17) 1 calc R . . A 2
H15C H -0.0017 0.2374 0.2559 0.191 Uiso 0.718(17) 1 calc R . . A 2
C16 C 0.1819(3) 0.2914(3) 0.2821(3) 0.084(2) Uani 1 1 d . . . . .
H16A H 0.1757 0.2638 0.3020 0.100 Uiso 1 1 calc R . . . .
H16B H 0.2027 0.2815 0.2561 0.100 Uiso 1 1 calc R . . . .
C17 C 0.2058(4) 0.3289(5) 0.3104(4) 0.132(4) Uani 1 1 d . . . . .
H17A H 0.2083 0.3576 0.2918 0.198 Uiso 1 1 calc GR . . . .
H17B H 0.2373 0.3182 0.3192 0.198 Uiso 1 1 calc GR . . . .
H17C H 0.1875 0.3351 0.3387 0.198 Uiso 1 1 calc GR . . . .
C18 C 0.0922(4) 0.3886(4) 0.1638(4) 0.103(3) Uani 1 1 d . . . . .
H18A H 0.1180 0.4117 0.1660 0.123 Uiso 1 1 calc R . . . .
H18B H 0.0625 0.4064 0.1644 0.123 Uiso 1 1 calc R . . . .
C19 C 0.0959(5) 0.3646(5) 0.1176(4) 0.128(4) Uani 1 1 d . . . . .
H19A H 0.0954 0.3880 0.0926 0.192 Uiso 1 1 calc GR . . . .
H19B H 0.0694 0.3432 0.1137 0.192 Uiso 1 1 calc GR . . . .
H19C H 0.1252 0.3469 0.1162 0.192 Uiso 1 1 calc GR . . . .
C20 C 0.0922(3) 0.2669(3) 0.3239(3) 0.085(2) Uani 1 1 d . . . . .
C21 C 0.0759(3) 0.2040(3) 0.3595(3) 0.078(2) Uani 1 1 d . . . . .
C22 C 0.0580(3) 0.1571(3) 0.3648(3) 0.075(2) Uani 1 1 d . . . . .
C23 C 0.0425(3) 0.1299(3) 0.3243(4) 0.095(3) Uani 1 1 d . . . . .
H23 H 0.0421 0.1434 0.2940 0.114 Uiso 1 1 calc R . . . .
C24 C 0.0291(4) 0.0859(4) 0.3311(4) 0.097(3) Uani 1 1 d . . . . .
H24 H 0.0225 0.0673 0.3044 0.116 Uiso 1 1 calc R . . . .
C25 C 0.0375(3) 0.0906(3) 0.4113(3) 0.076(2) Uani 1 1 d . . . . .
H25 H 0.0350 0.0765 0.4412 0.091 Uiso 1 1 calc R . . . .
C26 C 0.0546(3) 0.1355(3) 0.4078(3) 0.082(2) Uani 1 1 d . . . . .
H26 H 0.0642 0.1517 0.4352 0.099 Uiso 1 1 calc R . . . .
C27 C 0.1773(3) 0.3432(3) 0.1961(3) 0.084(2) Uani 1 1 d . . . . .
C28 C 0.2292(3) 0.3210(3) 0.1483(3) 0.077(2) Uani 1 1 d . . . . .
C29 C 0.2521(3) 0.2874(3) 0.1148(3) 0.0699(18) Uani 1 1 d . . . . .
C30 C 0.2925(3) 0.2993(3) 0.0921(3) 0.075(2) Uani 1 1 d . . . . .
H30 H 0.3076 0.3283 0.0982 0.090 Uiso 1 1 calc R . . . .
C31 C 0.3110(3) 0.2676(3) 0.0598(3) 0.0705(19) Uani 1 1 d . . . . .
H31 H 0.3395 0.2748 0.0442 0.085 Uiso 1 1 calc R . . . .
C32 C 0.2513(3) 0.2163(3) 0.0725(3) 0.078(2) Uani 1 1 d . . . . .
H32 H 0.2363 0.1875 0.0655 0.093 Uiso 1 1 calc R . . . .
C33 C 0.2328(3) 0.2449(3) 0.1052(3) 0.082(2) Uani 1 1 d . . . . .
H33 H 0.2058 0.2351 0.1218 0.098 Uiso 1 1 calc R . . . .
C15 C -0.0009(9) 0.3319(14) 0.3434(14) 0.108(13) Uani 0.282(17) 1 d . U . A 1
H15D H -0.0304 0.3221 0.3579 0.163 Uiso 0.282(17) 1 calc R . . A 1
H15E H 0.0253 0.3240 0.3641 0.163 Uiso 0.282(17) 1 calc R . . A 1
H15F H -0.0014 0.3658 0.3381 0.163 Uiso 0.282(17) 1 calc R . . A 1
O4 O 0.0280(3) 0.2298(3) 0.5000 0.105(3) Uani 1 2 d S T P B 2
O5 O 0.0946(3) 0.1972(3) 0.5000 0.081(2) Uani 1 2 d S T P B 2
O6 O 0.0913(3) 0.2715(3) 0.5000 0.079(2) Uani 1 2 d S T P B 2
N10 N 0.0719(4) 0.2332(3) 0.5000 0.077(2) Uani 1 2 d S T P B 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
Pd1 N1 2.014(7) 11 ?
Pd1 N1 2.014(7) . ?
Pd1 N9 2.048(6) 12 ?
Pd1 N9 2.048(6) 2 ?
Pd2 N6 2.013(7) 3 ?
Pd2 N6 2.013(7) 2 ?
Pd2 N6 2.013(7) 4 ?
Pd2 N6 2.013(7) . ?
O1 C6 1.363(9) . ?
O1 C7 1.370(10) . ?
O2 C20 1.367(10) . ?
O2 C21 1.390(10) . ?
O3 C27 1.362(10) . ?
O3 C28 1.346(9) . ?
N1 C1 1.314(10) . ?
N1 C5 1.338(10) . ?
N2 N3 1.401(10) . ?
N2 C6 1.278(11) . ?
N3 C7 1.304(11) . ?
N4 N5 1.389(10) . ?
N4 C20 1.292(12) . ?
N5 C21 1.240(11) . ?
N6 C24 1.343(12) . ?
N6 C25 1.344(11) . ?
N7 N8 1.383(11) . ?
N7 C27 1.298(11) . ?
N8 C28 1.259(10) . ?
N9 Pd1 2.048(6) 10 ?
N9 C31 1.334(9) . ?
N9 C32 1.285(9) . ?
C1 C2 1.368(12) . ?
C2 C3 1.333(12) . ?
C3 C4 1.419(11) . ?
C3 C6 1.448(12) . ?
C4 C5 1.356(11) . ?
C7 C8 1.457(12) . ?
C8 C9 1.414(13) . ?
C8 C13 1.442(14) . ?
C9 C10 1.397(12) . ?
C9 C14 1.475(13) . ?
C10 C11 1.423(12) . ?
C10 C20 1.481(13) . ?
C11 C12 1.410(12) . ?
C11 C16 1.514(11) . ?
C12 C13 1.355(11) . ?
C12 C27 1.467(12) . ?
C13 C18 1.483(13) . ?
C14 C15A 1.675(18) . ?
C14 C15 1.65(4) . ?
C16 C17 1.506(15) . ?
C18 C19 1.493(15) . ?
C21 C22 1.440(12) . ?
C22 C23 1.464(13) . ?
C22 C26 1.382(12) . ?
C23 C24 1.329(13) . ?
C25 C26 1.374(12) . ?
C28 C29 1.504(11) . ?
C29 C30 1.367(10) . ?
C29 C33 1.362(11) . ?
C30 C31 1.397(11) . ?
C32 C33 1.350(11) . ?
O4 N10 1.259(12) . ?
O5 N10 1.215(12) . ?
O6 N10 1.228(11) . ?

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 N1 89.9(4) 11 . ?
N1 Pd1 N9 177.0(2) . 12 ?
N1 Pd1 N9 90.0(3) 11 12 ?
N1 Pd1 N9 90.0(3) . 2 ?
N1 Pd1 N9 177.0(2) 11 2 ?
N9 Pd1 N9 89.9(3) 12 2 ?
N6 Pd2 N6 89.933(15) 3 2 ?
N6 Pd2 N6 89.935(15) 2 . ?
N6 Pd2 N6 89.933(15) 3 4 ?
N6 Pd2 N6 89.931(15) 4 . ?
N6 Pd2 N6 176.1(4) 3 . ?
N6 Pd2 N6 176.1(4) 2 4 ?
C6 O1 C7 101.8(7) . . ?
C20 O2 C21 100.3(7) . . ?
C28 O3 C27 102.7(6) . . ?
C1 N1 Pd1 122.6(6) . . ?
C1 N1 C5 116.6(7) . . ?
C5 N1 Pd1 120.7(5) . . ?
C6 N2 N3 105.3(7) . . ?
C7 N3 N2 107.1(8) . . ?
C20 N4 N5 105.8(7) . . ?
C21 N5 N4 107.6(7) . . ?
C24 N6 Pd2 117.4(6) . . ?
C24 N6 C25 118.7(8) . . ?
C25 N6 Pd2 123.8(6) . . ?
C27 N7 N8 108.1(7) . . ?
C28 N8 N7 105.1(7) . . ?
C31 N9 Pd1 121.5(5) . 10 ?
C32 N9 Pd1 117.7(5) . 10 ?
C32 N9 C31 120.7(7) . . ?
N1 C1 C2 124.0(8) . . ?
C3 C2 C1 120.5(8) . . ?
C2 C3 C4 116.5(8) . . ?
C2 C3 C6 123.7(8) . . ?
C4 C3 C6 119.7(8) . . ?
C5 C4 C3 119.4(8) . . ?
N1 C5 C4 122.9(7) . . ?
O1 C6 C3 117.0(7) . . ?
N2 C6 O1 114.3(8) . . ?
N2 C6 C3 128.8(8) . . ?
O1 C7 C8 116.7(7) . . ?
N3 C7 O1 111.5(8) . . ?
N3 C7 C8 131.7(8) . . ?
C9 C8 C7 119.2(9) . . ?
C9 C8 C13 121.7(8) . . ?
C13 C8 C7 119.1(9) . . ?
C8 C9 C14 122.7(8) . . ?
C10 C9 C8 116.5(8) . . ?
C10 C9 C14 120.9(9) . . ?
C9 C10 C11 124.3(8) . . ?
C9 C10 C20 117.4(8) . . ?
C11 C10 C20 117.9(8) . . ?
C10 C11 C16 121.5(8) . . ?
C12 C11 C10 115.0(8) . . ?
C12 C11 C16 123.3(8) . . ?
C11 C12 C27 114.9(8) . . ?
C13 C12 C11 124.9(8) . . ?
C13 C12 C27 119.7(8) . . ?
C8 C13 C18 118.9(8) . . ?
C12 C13 C8 117.5(8) . . ?
C12 C13 C18 123.5(9) . . ?
C9 C14 C15A 107.9(10) . . ?
C9 C14 C15 112.4(14) . . ?
C17 C16 C11 110.0(8) . . ?
C13 C18 C19 117.2(9) . . ?
O2 C20 C10 117.2(8) . . ?
N4 C20 O2 112.8(8) . . ?
N4 C20 C10 130.0(9) . . ?
O2 C21 C22 117.0(7) . . ?
N5 C21 O2 113.5(8) . . ?
N5 C21 C22 129.5(8) . . ?
C21 C22 C23 121.2(8) . . ?
C26 C22 C21 122.3(8) . . ?
C26 C22 C23 116.5(8) . . ?
C24 C23 C22 118.3(9) . . ?
C23 C24 N6 123.9(10) . . ?
N6 C25 C26 121.8(8) . . ?
C25 C26 C22 120.4(8) . . ?
O3 C27 C12 117.4(7) . . ?
N7 C27 O3 109.7(8) . . ?
N7 C27 C12 132.7(8) . . ?
O3 C28 C29 116.3(6) . . ?
N8 C28 O3 114.3(8) . . ?
N8 C28 C29 129.3(8) . . ?
C30 C29 C28 120.8(7) . . ?
C33 C29 C28 121.5(7) . . ?
C33 C29 C30 117.7(8) . . ?
C29 C30 C31 118.2(7) . . ?
N9 C31 C30 120.7(7) . . ?
N9 C32 C33 121.0(7) . . ?
C32 C33 C29 121.5(8) . . ?
O5 N10 O4 117.8(9) . . ?
O5 N10 O6 121.0(10) . . ?
O6 N10 O4 121.3(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N1 C1 C2 -175.3(8) . . . . ?
Pd1 N1 C5 C4 174.7(7) . . . . ?
Pd1 N9 C31 C30 175.6(6) 10 . . . ?
Pd1 N9 C32 C33 -177.9(7) 10 . . . ?
Pd2 N6 C24 C23 176.8(8) . . . . ?
Pd2 N6 C25 C26 178.7(6) . . . . ?
O1 C7 C8 C9 -105.8(10) . . . . ?
O1 C7 C8 C13 73.5(11) . . . . ?
O2 C21 C22 C23 7.7(12) . . . . ?
O2 C21 C22 C26 -172.4(7) . . . . ?
O3 C28 C29 C30 -178.1(7) . . . . ?
O3 C28 C29 C33 3.7(12) . . . . ?
N1 C1 C2 C3 2.4(16) . . . . ?
N2 N3 C7 O1 1.1(12) . . . . ?
N2 N3 C7 C8 -174.5(11) . . . . ?
N3 N2 C6 O1 2.1(13) . . . . ?
N3 N2 C6 C3 -178.4(11) . . . . ?
N3 C7 C8 C9 69.7(15) . . . . ?
N3 C7 C8 C13 -111.1(13) . . . . ?
N4 N5 C21 O2 0.1(11) . . . . ?
N4 N5 C21 C22 179.6(8) . . . . ?
N5 N4 C20 O2 -0.7(11) . . . . ?
N5 N4 C20 C10 176.2(9) . . . . ?
N5 C21 C22 C23 -171.7(10) . . . . ?
N5 C21 C22 C26 8.2(15) . . . . ?
N6 C25 C26 C22 0.9(13) . . . . ?
N7 N8 C28 O3 3.1(11) . . . . ?
N7 N8 C28 C29 178.0(9) . . . . ?
N8 N7 C27 O3 0.6(11) . . . . ?
N8 N7 C27 C12 -174.2(10) . . . . ?
N8 C28 C29 C30 7.1(14) . . . . ?
N8 C28 C29 C33 -171.1(10) . . . . ?
N9 C32 C33 C29 2.9(14) . . . . ?
C1 N1 C5 C4 -0.4(13) . . . . ?
C1 C2 C3 C4 -3.5(15) . . . . ?
C1 C2 C3 C6 174.1(10) . . . . ?
C2 C3 C4 C5 2.8(15) . . . . ?
C2 C3 C6 O1 19.4(16) . . . . ?
C2 C3 C6 N2 -160.1(12) . . . . ?
C3 C4 C5 N1 -0.8(14) . . . . ?
C4 C3 C6 O1 -163.0(9) . . . . ?
C4 C3 C6 N2 17.5(18) . . . . ?
C5 N1 C1 C2 -0.3(14) . . . . ?
C6 O1 C7 N3 0.1(11) . . . . ?
C6 O1 C7 C8 176.4(9) . . . . ?
C6 N2 N3 C7 -1.9(13) . . . . ?
C6 C3 C4 C5 -175.0(9) . . . . ?
C7 O1 C6 N2 -1.4(12) . . . . ?
C7 O1 C6 C3 179.0(9) . . . . ?
C7 C8 C9 C10 179.6(8) . . . . ?
C7 C8 C9 C14 0.6(13) . . . . ?
C7 C8 C13 C12 -177.3(8) . . . . ?
C7 C8 C13 C18 -0.7(12) . . . . ?
C8 C9 C10 C11 -2.6(12) . . . . ?
C8 C9 C10 C20 -174.6(8) . . . . ?
C8 C9 C14 C15A 74.4(12) . . . . ?
C8 C9 C14 C15 -106.6(17) . . . . ?
C8 C13 C18 C19 -100.6(11) . . . . ?
C9 C8 C13 C12 2.0(12) . . . . ?
C9 C8 C13 C18 178.6(8) . . . . ?
C9 C10 C11 C12 2.4(12) . . . . ?
C9 C10 C11 C16 178.6(8) . . . . ?
C9 C10 C20 O2 65.7(10) . . . . ?
C9 C10 C20 N4 -111.1(12) . . . . ?
C10 C9 C14 C15A -104.6(11) . . . . ?
C10 C9 C14 C15 74.4(18) . . . . ?
C10 C11 C12 C13 0.2(12) . . . . ?
C10 C11 C12 C27 -171.9(7) . . . . ?
C10 C11 C16 C17 -97.2(10) . . . . ?
C11 C10 C20 O2 -106.9(9) . . . . ?
C11 C10 C20 N4 76.4(13) . . . . ?
C11 C12 C13 C8 -2.2(12) . . . . ?
C11 C12 C13 C18 -178.7(8) . . . . ?
C11 C12 C27 O3 72.9(10) . . . . ?
C11 C12 C27 N7 -112.6(11) . . . . ?
C12 C11 C16 C17 78.7(11) . . . . ?
C12 C13 C18 C19 75.8(13) . . . . ?
C13 C8 C9 C10 0.3(12) . . . . ?
C13 C8 C9 C14 -178.7(8) . . . . ?
C13 C12 C27 O3 -99.6(9) . . . . ?
C13 C12 C27 N7 74.9(13) . . . . ?
C14 C9 C10 C11 176.4(8) . . . . ?
C14 C9 C10 C20 4.4(12) . . . . ?
C16 C11 C12 C13 -175.9(8) . . . . ?
C16 C11 C12 C27 12.0(11) . . . . ?
C20 O2 C21 N5 -0.5(9) . . . . ?
C20 O2 C21 C22 180.0(7) . . . . ?
C20 N4 N5 C21 0.3(11) . . . . ?
C20 C10 C11 C12 174.4(7) . . . . ?
C20 C10 C11 C16 -9.5(12) . . . . ?
C21 O2 C20 N4 0.7(10) . . . . ?
C21 O2 C20 C10 -176.6(8) . . . . ?
C21 C22 C23 C24 176.0(8) . . . . ?
C21 C22 C26 C25 -179.8(8) . . . . ?
C22 C23 C24 N6 7.2(15) . . . . ?
C23 C22 C26 C25 0.1(12) . . . . ?
C24 N6 C25 C26 1.9(13) . . . . ?
C25 N6 C24 C23 -6.2(15) . . . . ?
C26 C22 C23 C24 -4.0(13) . . . . ?
C27 O3 C28 N8 -2.7(10) . . . . ?
C27 O3 C28 C29 -178.3(7) . . . . ?
C27 N7 N8 C28 -2.2(11) . . . . ?
C27 C12 C13 C8 169.5(7) . . . . ?
C27 C12 C13 C18 -6.9(13) . . . . ?
C28 O3 C27 N7 1.1(9) . . . . ?
C28 O3 C27 C12 176.8(8) . . . . ?
C28 C29 C30 C31 -176.9(7) . . . . ?
C28 C29 C33 C32 174.6(8) . . . . ?
C29 C30 C31 N9 1.7(12) . . . . ?
C30 C29 C33 C32 -3.6(13) . . . . ?
C31 N9 C32 C33 0.3(13) . . . . ?
C32 N9 C31 C30 -2.6(12) . . . . ?
C33 C29 C30 C31 1.3(12) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 1 0 2.188
0 2 0 3.095
0 1 1 2.185
0 0 2 3.088

_platon_squeeze_details          
;
TITL 1_a.res in C2/m New: P4/m New: I4/m
CELL   28.5568   28.5568   28.6245     90.00     90.00     90.00
SPGR I4/m
# Solvent Accessible Volume =     12523
# Electrons Found in S.A.V. =      3781
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.698 0.195 0.002 !       9.26 eA-3
C102 0.500 0.500 0.000 !       8.14 eA-3
C103 0.878 0.754 0.044 !       6.47 eA-3
C104 0.375 0.453-0.001 !       6.40 eA-3
C105 0.304 0.383 0.002 !       6.25 eA-3
C106 0.175 0.430 0.002 !       5.67 eA-3
C107 0.500 0.496 0.250 !       5.40 eA-3
C108 0.859 0.211 0.001 !       4.93 eA-3
C109 0.181 0.117 0.002 !       4.11 eA-3
C110 0.961 0.391-0.001 !       3.78 eA-3
Q111 0.507 0.150 0.070 !       3.65 eA-3
C112 0.571 0.350 0.123 !       3.38 eA-3
C113 0.328 0.441 0.089 !       3.32 eA-3
C114 0.454 0.484-0.001 !       3.30 eA-3
C115 0.874 0.141 0.003 !       3.26 eA-3
C116 0.884 0.477 0.001 !       3.25 eA-3
C117 0.997 0.445 0.088 !       2.66 eA-3
C118 0.878 0.491 0.040 !       2.56 eA-3
C119 0.157 0.250 0.002 !       2.55 eA-3
C120 0.922 0.195 0.001 !       2.52 eA-3
C121 0.906 0.785 0.176 !       2.46 eA-3
C122 0.730 0.548 0.092 !       2.45 eA-3
C123 0.686 0.016-0.001 !       2.36 eA-3
C124 0.640 0.336 0.227 !       2.32 eA-3
C125 0.883 0.014 0.213 !       2.15 eA-3
C126 0.945 0.767 0.148 !       2.15 eA-3
C127 0.829 0.888 0.125 !       2.11 eA-3
C128 0.143 0.824 0.125 !       2.06 eA-3
C129 0.895 0.032 0.184 !       1.95 eA-3
C130 0.327 0.663 0.211 !       1.87 eA-3
C131 0.025 0.351-0.002 !       1.85 eA-3
C132 0.655 0.593 0.246 !       1.82 eA-3
C133 0.028 0.244 0.115 !       1.75 eA-3
C134 0.991 0.367 0.000 !       1.73 eA-3
C135 0.055 0.187 0.001 !       1.53 eA-3
C136 0.062 0.398 0.002 !       1.53 eA-3
C137 0.509 0.164 0.000 !       1.50 eA-3
C138 0.841 0.500 0.026 !       1.41 eA-3
C139 0.014 0.510 0.151 !       1.36 eA-3
C140 0.564 0.328 0.001 !       1.30 eA-3
C141 0.059 0.981 0.073 !       1.28 eA-3
C142 0.500 0.998 0.023 !       1.25 eA-3
C143 0.439 0.673 0.033 !       1.23 eA-3
C144 0.107 0.970 0.145 !       1.22 eA-3
C145 0.031 0.501 0.171 !       1.21 eA-3
C146 0.200 0.106 0.150 !       1.18 eA-3
C147 0.956 0.078 0.000 !       1.16 eA-3
C148 0.077 0.242 0.001 !       1.15 eA-3
Q149 0.226 0.999 0.204 !       1.15 eA-3
C150 1.000 0.499 0.172 !       1.14 eA-3
C151 0.942 0.157 0.107 !       1.11 eA-3
Q152 0.751 0.336 0.002 !       1.11 eA-3
Q153 0.328 0.219-0.004 !       1.10 eA-3
Q154 0.515 0.529 0.137 !       1.09 eA-3
Q155 0.431 0.297-0.001 !       1.08 eA-3
C156 0.477 0.030 0.128 !       1.08 eA-3
C157 0.870 0.141 0.126 !       1.05 eA-3
C158 0.936 0.039 0.165 !       1.04 eA-3
C159 0.062 0.928 0.014 !       1.03 eA-3
Q160 0.361 0.344 0.002 !       1.03 eA-3
C161 0.056 0.979 0.174 !       1.02 eA-3
Q162 0.998 0.373 0.122 !       1.01 eA-3
C163 0.028 0.170 0.016 !       0.99 eA-3
Q164 0.312 0.148-0.001 !       0.98 eA-3
C165 0.030 0.250 0.000 !       0.98 eA-3
C166 1.000 0.500 0.203 !       0.97 eA-3
C167 0.182 0.899 0.097 !       0.95 eA-3
C168 0.986 0.250-0.003 !       0.94 eA-3
C169 0.494 0.055 0.000 !       0.94 eA-3
Q170 0.695 0.598 0.172 !       0.93 eA-3
C171 0.928 0.046 0.180 !       0.93 eA-3
C172 0.932 0.188 0.151 !       0.93 eA-3
C173 0.021 0.998 0.185 !       0.90 eA-3
C174 0.944 0.936 0.201 !       0.89 eA-3
C175 0.887 0.800 0.158 !       0.87 eA-3
C176 0.135 0.287 0.012 !       0.87 eA-3
C177 0.943 0.952 0.169 !       0.87 eA-3
Q178 0.344 0.172 0.000 !       0.86 eA-3
C179 0.804 0.910 0.178 !       0.86 eA-3
C180 0.802 0.064 0.148 !       0.82 eA-3
C181 0.568 0.990 0.028 !       0.81 eA-3
Q182 0.817 0.313 0.116 !       0.80 eA-3
C183 0.905 0.219 0.163 !       0.80 eA-3
C184 0.222 0.992 0.003 !       0.79 eA-3
Q185 0.679 0.289 0.001 !       0.79 eA-3
C186 0.761 0.006 0.053 !       0.77 eA-3
Q187 0.383 0.109 0.001 !       0.77 eA-3
C188 0.345 0.431 0.177 !       0.77 eA-3
Q189 0.503 0.195 0.000 !       0.76 eA-3
C190 0.074 0.063 0.165 !       0.76 eA-3
C191 0.517 0.063-0.002 !       0.75 eA-3
C192 0.889 0.813 0.131 !       0.74 eA-3
Q193 0.390 0.305 0.003 !       0.74 eA-3
C194 0.788 0.542 0.086 !       0.73 eA-3
Q195 0.424 0.211 0.002 !       0.73 eA-3
C196 0.548 0.978 0.018 !       0.73 eA-3
C197 0.407 0.492 0.002 !       0.72 eA-3
Q198 0.209 0.043 0.204 !       0.72 eA-3
C199 0.906 0.979 0.225 !       0.71 eA-3
;
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 -0.002 -0.023 -0.025 12510 3818 ' '

_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 1.822
_oxdiff_exptl_absorpt_empirical_full_min 0.606
