# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_hage_128_2mon
_database_code_depnum_ccdc_archive 'CCDC 2389021'
loop_
_audit_author_name
_audit_author_address
'Tilo Soehnel'
;University of Auckland
New Zealand
;
_audit_update_record             
;
2025-03-08 deposited with the CCDC.	2025-03-24 downloaded from the CCDC.
;
_audit_creation_date             2025-03-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.02.27 svn.r83f5de26 for OlexSys, GUI svn.r7172)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C100 H80 N16 O4 Pd Pt, 4[(C3H7NOH)BF4]'
_chemical_formula_sum            'C112 H112 B4 F16 N20 O8 Pd Pt'
_chemical_formula_weight         2514.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         C100H80N16O4PdPtB4F16
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
Pt Pt -4.5932 6.9264 '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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   9.68300(10)
_cell_length_b                   23.8429(2)
_cell_length_c                   28.0717(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.3850(10)
_cell_angle_gamma                90
_cell_volume                     6394.19(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    40264
_cell_measurement_temperature    100.0(6)
_cell_measurement_theta_max      73.6130
_cell_measurement_theta_min      3.7130
_shelx_estimated_absorpt_T_max   0.749
_shelx_estimated_absorpt_T_min   0.545
_exptl_absorpt_coefficient_mu    3.840
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            84211
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.239
_diffrn_reflns_theta_min         3.691
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  31.00   0.50    1.00    --  -47.23  38.00 -30.00  148
  2  ω    -50.00 -12.00   0.50    5.00    --  -90.25  45.00 -90.00   76
  3  ω    -50.00 -24.00   0.50    5.00    --  -90.25  45.00 -60.00   52
  4  ω    -49.00 -14.00   0.50    5.00    --  -90.25  77.00   0.00   70
  5  ω    -62.00  24.00   0.50    1.00    --  -47.23  99.00  -2.00  172
  6  ω    -27.00   1.00   0.50    1.00    --   47.23 -19.00 -30.00   56
  7  ω     29.00  63.00   0.50    1.00    --   47.23 -99.00-109.00   68
  8  ω     55.00 105.00   0.50    5.00    --  100.91 -99.00-109.00  100
  9  ω     82.00 108.00   0.50    5.00    --  100.91-111.00 -30.00   52
 10  ω     51.00 103.00   0.50    5.00    --  100.91 -95.00-150.00  104
 11  ω     59.00 107.00   0.50    5.00    --  100.91-111.00-180.00   96
 12  ω     48.00  98.00   0.50    5.00    --  100.91 -95.00-180.00  100
 13  ω     26.00  99.00   0.50    5.00    --  100.91 -77.00-120.00  146
 14  ω     31.00 105.00   0.50    5.00    --  100.91-111.00  30.00  148
 15  ω     42.00  83.00   0.50    5.00    --  100.91 -77.00  60.00   82
 16  ω     27.00  58.00   0.50    5.00    --  100.91-111.00 -30.00   62
 17  ω     23.00 106.00   0.50    5.00    --  100.91 -95.00 -30.00  166
 18  ω     23.00  48.00   0.50    5.00    --  100.91-111.00-180.00   50
 19  ω     24.00  49.00   0.50    5.00    --  100.91 -45.00-120.00   50
 20  ω    106.00 161.00   0.50    5.00    --  100.91  45.00-180.00  110
 21  ω    104.00 173.00   0.50    5.00    --  100.91 111.00-180.00  138
 22  ω    125.00 155.00   0.50    5.00    --  100.91  77.00 -60.00   60
 23  ω    123.00 150.00   0.50    5.00    --  100.91  99.00  -2.00   54
 24  ω    102.00 161.00   0.50    5.00    --  100.91 111.00  90.00  118
 25  ω     82.00 177.00   0.50    5.00    --  100.91  45.00  90.00  190
 26  ω     75.00 115.00   0.50    5.00    --  100.91  77.00 -60.00   80
 27  ω     65.00 101.00   0.50    5.00    --  100.91 178.00 -60.00   72
 28  ω     23.00  51.00   0.50    5.00    --  100.91 -45.00 150.00   56
 29  ω     29.00  67.00   0.50    5.00    --  100.91 -61.00 120.00   76
 30  ω     30.00  58.00   0.50    5.00    --  100.91 -95.00  60.00   56
 31  ω   -116.00 -21.00   0.50    1.00    --  -47.23 -77.00-150.00  190
 32  ω   -103.00 -68.00   0.50    5.00    --  -90.25 -61.00 -90.00   70
 33  ω   -135.00-100.00   0.50    5.00    --  -90.25 -99.00-109.00   70
 34  ω   -124.00 -76.00   0.50    1.00    --  -47.23-125.00  30.00   96
 35  ω   -116.00 -91.00   0.50    1.00    --  -47.23-125.00 120.00   50
 36  ω   -122.00 -73.00   0.50    1.00    --  -47.23-125.00  60.00   98
 37  ω   -135.00 -89.00   0.50    5.00    --  -90.25 -61.00 120.00   92
 38  ω   -116.00 -66.00   0.50    5.00    --  -90.25 -15.00 120.00  100
 39  ω    -65.00 -33.00   0.50    5.00    --  -90.25  99.00  -2.00   64
 40  ω    -64.00 -39.00   0.50    5.00    --  -90.25  61.00 -60.00   50
 41  ω   -161.00-131.00   0.50    5.00    --  -90.25 -15.00 120.00   60
 42  ω   -166.00 -69.00   0.50    5.00    --  -90.25 -77.00 -30.00  194
 43  ω   -161.00-126.00   0.50    5.00    --  -90.25 -61.00 -90.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1092995000
_diffrn_orient_matrix_UB_12      -0.0215904000
_diffrn_orient_matrix_UB_13      0.0298272000
_diffrn_orient_matrix_UB_21      -0.1170310000
_diffrn_orient_matrix_UB_22      0.0102939000
_diffrn_orient_matrix_UB_23      -0.0432992000
_diffrn_orient_matrix_UB_31      0.0191810000
_diffrn_orient_matrix_UB_32      -0.0600265000
_diffrn_orient_matrix_UB_33      -0.0181084000
_diffrn_oxdiff_digest_hkl        
;
017f6138be8307b1046f11a7489391e989a4ab
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10065
_reflns_number_total             11986
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         11986
_refine_ls_number_restraints     346
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0525
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0574P)²+8.3176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1338
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Shared sites
{Pt1, Pd1}
{C26, C26A}
{C52, C52A}
{C13, C13A}
{C39, C39A}
3. Restrained distances
 C39-H39A = C39-H39B = C39A-H39C = C39A-H39D
 0.97 with sigma of 0.001
 H39A-H39B = H39C-H39D
 1.584 with sigma of 0.001
 C13-H13A = C13-H13B = C13A-H13C = C13A-H13D
 0.97 with sigma of 0.001
 H13A-H13B = H13C-H13D
 1.584 with sigma of 0.001
 C23-C26 \\sim C23A-C26A
 with sigma of 0.02
 C19-C18 \\sim C19A-C18
 with sigma of 0.02
 C10-C13 \\sim C10A-C13A
 with sigma of 0.02
 C36-C39 \\sim C36A-C39A
 with sigma of 0.02
 C49-C52 \\sim C49A-C52A
 with sigma of 0.01
 Pt1-N14 \\sim Pt1-N14A
 with sigma of 0.02
 Pt1-N9 \\sim Pt1-N9A
 with sigma of 0.02
 Pt1-N5 \\sim Pt1-N5A
 with sigma of 0.02
 C45A-O4 \\sim C19A-O3 \\sim C32-O2 \\sim C6-O1
 with sigma of 0.02
 N6-C33 \\sim N2-C7 \\sim N8A-C46A \\sim N4A-C20A
 with sigma of 0.02
 C45A-N8A \\sim C19A-N4A \\sim C32-N6 \\sim C6-N2
 with sigma of 0.02
 C45-C41 \\sim C18-C19 \\sim C28A-C32A \\sim C5A-C6A
 with sigma of 0.02
 N4-C19 \\sim N8-C46 \\sim N2A-C7A \\sim N6A-C33A
 with sigma of 0.02
 N4-C19 \\sim N8-C45 \\sim N2A-C6A \\sim N6A-C32A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
N9 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5: within 2A with sigma of 0.002
and sigma for terminal atoms of 0.01 within 2A
N5 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.01 within 2A
N7 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.005 within 2A
N14 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.005 within 2A
C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.005 within 2A
C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.005 within 2A
C46 \\sim C47 \\sim C48 \\sim C48 \\sim C50 \\sim C51: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.005 within 2A
C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.005 within 2A
N2 \\sim N4 \\sim N6 \\sim N8: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.005 within 2A
C19 \\sim C45: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.005 within 2A
C6 \\sim C32: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.005 within 2A
Uanis(C6) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.4
Uanis(Pt1) = Uanis(Pd1)
Uanis(C1) = Uanis(C1A)
Uanis(C2) = Uanis(C2A)
Uanis(C3) = Uanis(C3A)
Uanis(C4) = Uanis(C4A)
Uanis(C5) = Uanis(C5A)
Uanis(C6) = Uanis(C6A)
Uanis(C7) = Uanis(C7A)
Uanis(C8) = Uanis(C8A)
Uanis(C9) = Uanis(C9A)
Uanis(N2) = Uanis(N2A)
Uanis(N9) = Uanis(N9A)
Uanis(C10) = Uanis(C10A)
Uanis(C11) = Uanis(C11A)
Uanis(C12) = Uanis(C12A)
Uanis(C13) = Uanis(C13A)
Uanis(N14) = Uanis(N14A)
Uanis(C15) = Uanis(C15A)
Uanis(C16) = Uanis(C16A)
Uanis(C17) = Uanis(C17A)
Uanis(C18) = Uanis(C18A)
Uanis(C20) = Uanis(C20A)
Uanis(C21) = Uanis(C21A)
Uanis(C22) = Uanis(C22A)
Uanis(C23) = Uanis(C23A)
Uanis(C24) = Uanis(C24A)
Uanis(C25) = Uanis(C25A)
Uanis(C26) = Uanis(C26A)
Uanis(C27) = Uanis(C27A)
Uanis(C19) = Uanis(C19A)
Uanis(C33) = Uanis(C33A)
Uanis(C34) = Uanis(C34A)
Uanis(C35) = Uanis(C35A)
Uanis(C36) = Uanis(C36A)
Uanis(C37) = Uanis(C37A)
Uanis(C38) = Uanis(C38A)
Uanis(C39) = Uanis(C39A)
Uanis(C28) = Uanis(C28A)
Uanis(C29) = Uanis(C29A)
Uanis(C30) = Uanis(C30A)
Uanis(C31) = Uanis(C31A)
Uanis(C40) = Uanis(C40A)
Uanis(C41) = Uanis(C41A)
Uanis(C42) = Uanis(C42A)
Uanis(C43) = Uanis(C43A)
Uanis(C44) = Uanis(C44A)
Uanis(C45) = Uanis(C45A)
Uanis(C46) = Uanis(C46A)
Uanis(C47) = Uanis(C47A)
Uanis(C48) = Uanis(C48A)
Uanis(C49) = Uanis(C49A)
Uanis(C50) = Uanis(C50A)
Uanis(C51) = Uanis(C51A)
Uanis(C52) = Uanis(C52A)
Uanis(N5) = Uanis(N5A)
Uanis(N6) = Uanis(N6A)
Uanis(N7) = Uanis(N7A)
Uanis(N8) = Uanis(N8A)
Uanis(C32) = Uanis(C32A)
5. Others
 Fixed Sof: Pt1(0.5) Pd1(0.5) O1(0.5) O2(0.5) O3(0.5) O4(0.5) N2(0.5) H2(0.5)
 N2A(0.5) N4(0.5) N4A(0.5) H4A(0.5) N5(0.5) C27(0.5) H27(0.5) C28(0.5) C29(0.5)
 H29(0.5) C30(0.5) H30(0.5) C31(0.5) H31(0.5) N5A(0.5) C27A(0.5) H27A(0.5)
 C28A(0.5) C29A(0.5) H29A(0.5) C30A(0.5) H30A(0.5) C31A(0.5) H31A(0.5) N6(0.5)
 H6(0.5) N6A(0.5) N7(0.5) N7A(0.5) C40A(0.5) H40A(0.5) C41A(0.5) C42A(0.5)
 H42A(0.5) C43A(0.5) H43A(0.5) C44A(0.5) H44A(0.5) N8(0.5) N8A(0.5) H8A(0.5)
 N9(0.5) C2(0.5) H2A(0.5) C3(0.5) H3(0.5) C4(0.5) H4(0.5) C5(0.5) C1(0.5)
 H1(0.5) N9A(0.5) C2A(0.5) H2AA(0.5) C3A(0.5) H3A(0.5) C4A(0.5) H4AA(0.5)
 C5A(0.5) C1A(0.5) H1A(0.5) C6(0.5) C6A(0.5) H6A(0.5) C7(0.5) C8(0.5) H8(0.5)
 C9(0.5) H9(0.5) C10(0.5) C11(0.5) H11(0.5) C12(0.5) H12(0.5) C7A(0.5) C8A(0.5)
 H8AA(0.5) C9A(0.5) H9A(0.5) C10A(0.5) C11A(0.5) H11A(0.5) C12A(0.5) H12A(0.5)
 C13(0.25) H13A(0.25) H13B(0.25) C13A(0.25) H13C(0.25) H13D(0.25) C14(0.5)
 H14(0.5) N14(0.5) C15(0.5) H15(0.5) C16(0.5) H16(0.5) C17(0.5) H17(0.5)
 C18(0.5) C14A(0.5) H14A(0.5) N14A(0.5) C15A(0.5) H15A(0.5) C16A(0.5) H16A(0.5)
 C17A(0.5) H17A(0.5) C18A(0.5) C19(0.5) H19(0.5) C19A(0.5) C20(0.5) C21(0.5)
 H21(0.5) C22(0.5) H22(0.5) C23(0.5) C24(0.5) H24(0.5) C25(0.5) H25(0.5)
 C20A(0.5) C21A(0.5) H21A(0.5) C22A(0.5) H22A(0.5) C23A(0.5) C24A(0.5)
 H24A(0.5) C25A(0.5) H25A(0.5) C26(0.25) H26A(0.25) H26B(0.25) C26A(0.25)
 H26C(0.25) H26D(0.25) C32(0.5) C32A(0.5) H32A(0.5) C33(0.5) C34(0.5) H34(0.5)
 C35(0.5) H35(0.5) C36(0.5) C37(0.5) H37(0.5) C38(0.5) H38(0.5) C33A(0.5)
 C34A(0.5) H34A(0.5) C35A(0.5) H35A(0.5) C36A(0.5) C37A(0.5) H37A(0.5)
 C38A(0.5) H38A(0.5) C39(0.25) H39A(0.25) H39B(0.25) C39A(0.25) H39C(0.25)
 H39D(0.25) C40(0.5) H40(0.5) C41(0.5) C42(0.5) H42(0.5) C43(0.5) H43(0.5)
 C44(0.5) H44(0.5) C45(0.5) H45(0.5) C45A(0.5) C46(0.5) C47(0.5) H47(0.5)
 C48(0.5) H48(0.5) C49(0.5) C50(0.5) H50(0.5) C51(0.5) H51(0.5) C46A(0.5)
 C47A(0.5) H47A(0.5) C48A(0.5) H48A(0.5) C49A(0.5) C50A(0.5) H50A(0.5)
 C51A(0.5) H51A(0.5) C52(0.25) H52A(0.25) H52B(0.25) C52A(0.25) H52C(0.25)
 H52D(0.25)
6.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C26A(H26C,H26D), C52(H52A,H52B), C52A(H52C,H52D)
6.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N4A(H4A), C27(H27), C29(H29), C30(H30), C31(H31), C27A(H27A),
 C29A(H29A), C30A(H30A), C31A(H31A), N6(H6), C40A(H40A), C42A(H42A), C43A(H43A),
  C44A(H44A), N8A(H8A), C2(H2A), C3(H3), C4(H4), C1(H1), C2A(H2AA), C3A(H3A),
 C4A(H4AA), C1A(H1A), C6A(H6A), C8(H8), C9(H9), C11(H11), C12(H12), C8A(H8AA),
 C9A(H9A), C11A(H11A), C12A(H12A), C14(H14), C15(H15), C16(H16), C17(H17),
 C14A(H14A), C15A(H15A), C16A(H16A), C17A(H17A), C19(H19), C21(H21), C22(H22),
 C24(H24), C25(H25), C21A(H21A), C22A(H22A), C24A(H24A), C25A(H25A), C32A(H32A),
  C34(H34), C35(H35), C37(H37), C38(H38), C34A(H34A), C35A(H35A), C37A(H37A),
 C38A(H38A), C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C47(H47),
 C48(H48), C50(H50), C51(H51), C47A(H47A), C48A(H48A), C50A(H50A), C51A(H51A)
6.c Fitted hexagon refined as free rotating group:
 N5(C27,C28,C29,C30,C31), N5A(C27A,C28A,C29A,C30A,C31A), N7A(C40A,C41A,C42A,
 C43A,C44A), N9(C2,C3,C4,C5,C1), N9A(C2A,C3A,C4A,C5A,C1A), C7(C8,C9,C10,C11,
 C12), C7A(C8A,C9A,C10A,C11A,C12A), C14(N14,C15,C16,C17,C18), C14A(N14A,C15A,
 C16A,C17A,C18A), C20(C21,C22,C23,C24,C25), C20A(C21A,C22A,C23A,C24A,C25A),
 C33(C34,C35,C36,C37,C38), C33A(C34A,C35A,C36A,C37A,C38A), C46(C47,C48,C49,C50,
 C51), C46A(C47A,C48A,C49A,C50A,C51A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Pt1 Pt 0.19083(2) 0.57471(2) 0.24443(2) 0.04279(9) Uani 0.5 1 d D . P . .
Pd1 Pd 0.19083(2) 0.57471(2) 0.24443(2) 0.04279(9) Uani 0.5 1 d . . P . .
O1 O 0.2768(6) 0.4258(3) 0.3904(2) 0.0539(15) Uani 0.5 1 d D . P A 2
O2 O -0.1640(7) 0.4869(3) 0.0373(2) 0.0644(18) Uani 0.5 1 d D . P B 2
O3 O -0.4101(6) 0.5008(3) 0.3039(2) 0.0554(16) Uani 0.5 1 d D . P B 2
O4 O 0.7905(7) 0.5030(4) 0.1800(3) 0.080(2) Uani 0.5 1 d D . P B 2
N2 N 0.488(2) 0.4485(8) 0.4337(5) 0.063(3) Uani 0.5 1 d D . P A 2
H2 H 0.553117 0.473386 0.437166 0.076 Uiso 0.5 1 calc R U P A 2
N2A N 0.506(2) 0.4548(8) 0.4490(5) 0.063(3) Uani 0.5 1 d D . P B 1
N4 N -0.3550(8) 0.4617(4) 0.3171(3) 0.0521(18) Uani 0.5 1 d D . P B 1
N4A N -0.2311(8) 0.4387(3) 0.3111(3) 0.0454(19) Uani 0.5 1 d D . P B 2
H4A H -0.145702 0.434254 0.307053 0.054 Uiso 0.5 1 calc R U P B 2
N5 N 0.0750(17) 0.5779(6) 0.1763(3) 0.0467(7) Uani 0.5 1 d DG U P B 2
C27 C 0.0598(15) 0.5345(5) 0.1428(4) 0.0465(8) Uani 0.5 1 d G U P B 2
H27 H 0.109078 0.501179 0.149814 0.056 Uiso 0.5 1 calc R U P B 2
C28 C -0.0291(12) 0.5407(3) 0.0990(3) 0.0476(9) Uani 0.5 1 d G U P B 2
C29 C -0.1027(10) 0.5904(4) 0.0886(3) 0.0492(10) Uani 0.5 1 d G U P B 2
H29 H -0.162152 0.594622 0.059249 0.059 Uiso 0.5 1 calc R U P B 2
C30 C -0.0875(13) 0.6339(4) 0.1220(3) 0.0499(10) Uani 0.5 1 d G U P B 2
H30 H -0.136733 0.667200 0.115041 0.060 Uiso 0.5 1 calc R U P B 2
C31 C 0.0014(16) 0.6277(5) 0.1659(3) 0.0490(9) Uani 0.5 1 d G U P B 2
H31 H 0.011592 0.656769 0.188221 0.059 Uiso 0.5 1 calc R U P B 2
N5A N 0.0760(17) 0.5796(6) 0.1783(3) 0.0467(7) Uani 0.5 1 d DG . P B 1
C27A C 0.0680(15) 0.5313(5) 0.1503(3) 0.0465(8) Uani 0.5 1 d G . P B 1
H27A H 0.114684 0.498944 0.162538 0.056 Uiso 0.5 1 calc R U P B 1
C28A C -0.0097(13) 0.5312(3) 0.1041(3) 0.0476(9) Uani 0.5 1 d DG . P B 1
C29A C -0.0794(11) 0.5795(4) 0.0858(2) 0.0492(10) Uani 0.5 1 d G . P B 1
H29A H -0.131402 0.579490 0.054905 0.059 Uiso 0.5 1 calc R U P B 1
C30A C -0.0714(13) 0.6279(3) 0.1138(3) 0.0499(10) Uani 0.5 1 d G . P B 1
H30A H -0.118076 0.660192 0.101603 0.060 Uiso 0.5 1 calc R U P B 1
C31A C 0.0063(16) 0.6279(5) 0.1600(3) 0.0490(9) Uani 0.5 1 d G . P B 1
H31A H 0.011631 0.660272 0.178768 0.059 Uiso 0.5 1 calc R U P B 1
N6 N 0.051(2) 0.4575(5) 0.0701(7) 0.057(3) Uani 0.5 1 d D . P B 2
H6 H 0.123475 0.468207 0.089857 0.069 Uiso 0.5 1 calc R U P B 2
N6A N 0.075(2) 0.4421(5) 0.0776(7) 0.057(3) Uani 0.5 1 d D . P B 1
N7 N 0.3741(15) 0.5766(7) 0.2175(9) 0.0498(13) Uani 0.5 1 d . U P B 1
N7A N 0.3661(13) 0.5793(6) 0.2138(8) 0.0498(13) Uani 0.5 1 d G . P B 2
C40A C 0.4485(14) 0.5340(4) 0.2049(7) 0.0515(17) Uani 0.5 1 d G . P B 2
H40A H 0.418763 0.497632 0.209422 0.062 Uiso 0.5 1 calc R U P B 2
C41A C 0.5755(11) 0.5432(3) 0.1891(5) 0.054(2) Uani 0.5 1 d G . P B 2
C42A C 0.6201(9) 0.5976(4) 0.1823(4) 0.062(2) Uani 0.5 1 d G . P B 2
H42A H 0.705017 0.603661 0.171763 0.074 Uiso 0.5 1 calc R U P B 2
C43A C 0.5376(12) 0.6429(3) 0.1912(4) 0.065(2) Uani 0.5 1 d G . P B 2
H43A H 0.567363 0.679252 0.186680 0.078 Uiso 0.5 1 calc R U P B 2
C44A C 0.4106(12) 0.6337(5) 0.2070(6) 0.060(2) Uani 0.5 1 d G . P B 2
H44A H 0.355407 0.664034 0.212967 0.072 Uiso 0.5 1 calc R U P B 2
N8 N 0.7038(9) 0.4567(4) 0.1577(4) 0.071(2) Uani 0.5 1 d D . P B 1
N8A N 0.5977(15) 0.4488(5) 0.1652(5) 0.071(2) Uani 0.5 1 d D . P B 2
H8A H 0.509971 0.448158 0.167149 0.085 Uiso 0.5 1 calc R U P B 2
N9 N 0.3062(11) 0.5698(6) 0.3095(3) 0.0453(7) Uani 0.5 1 d DG U P A 2
C2 C 0.3849(10) 0.6143(4) 0.3314(4) 0.0473(9) Uani 0.5 1 d G U P A 2
H2A H 0.384472 0.648598 0.315619 0.057 Uiso 0.5 1 calc R U P A 2
C3 C 0.4641(9) 0.6076(3) 0.3770(4) 0.0484(10) Uani 0.5 1 d G U P A 2
H3 H 0.516777 0.637354 0.391703 0.058 Uiso 0.5 1 calc R U P A 2
C4 C 0.4647(10) 0.5564(3) 0.4007(3) 0.0477(10) Uani 0.5 1 d G U P A 2
H4 H 0.517729 0.551843 0.431192 0.057 Uiso 0.5 1 calc R U P A 2
C5 C 0.3860(12) 0.5119(3) 0.3788(4) 0.0465(9) Uani 0.5 1 d G U P A 2
C1 C 0.3067(12) 0.5186(5) 0.3332(4) 0.0462(8) Uani 0.5 1 d G U P A 2
H1 H 0.254067 0.488820 0.318514 0.055 Uiso 0.5 1 calc R U P A 2
N9A N 0.3005(11) 0.5695(6) 0.3105(3) 0.0453(7) Uani 0.5 1 d DG . P B 1
C2A C 0.3572(10) 0.6195(4) 0.3305(4) 0.0473(9) Uani 0.5 1 d G . P B 1
H2AA H 0.341631 0.652744 0.313138 0.057 Uiso 0.5 1 calc R U P B 1
C3A C 0.4370(9) 0.6197(3) 0.3763(4) 0.0484(10) Uani 0.5 1 d G . P B 1
H3A H 0.474940 0.653058 0.389716 0.058 Uiso 0.5 1 calc R U P B 1
C4A C 0.4602(10) 0.5699(3) 0.4023(3) 0.0477(10) Uani 0.5 1 d G . P B 1
H4AA H 0.513662 0.570048 0.432950 0.057 Uiso 0.5 1 calc R U P B 1
C5A C 0.4036(12) 0.5200(3) 0.3823(4) 0.0465(9) Uani 0.5 1 d DG . P B 1
C1A C 0.3237(13) 0.5198(5) 0.3364(4) 0.0462(8) Uani 0.5 1 d G . P B 1
H1A H 0.285766 0.486407 0.323030 0.055 Uiso 0.5 1 calc R U P B 1
C6 C 0.3762(12) 0.4564(7) 0.4015(6) 0.044(3) Uani 0.5 1 d D U P A 2
C6A C 0.4229(13) 0.4650(7) 0.4088(6) 0.044(3) Uani 0.5 1 d D . P B 1
H6A H 0.369605 0.435043 0.394773 0.053 Uiso 0.5 1 calc R U P B 1
C7 C 0.5053(16) 0.3969(4) 0.4647(4) 0.0561(17) Uani 0.5 1 d DG U P A 2
C8 C 0.3882(14) 0.3726(7) 0.4790(6) 0.0580(16) Uani 0.5 1 d G U P A 2
H8 H 0.299957 0.387874 0.468854 0.070 Uiso 0.5 1 calc R U P A 2
C9 C 0.4030(17) 0.3254(7) 0.5085(6) 0.051(2) Uani 0.5 1 d G U P A 2
H9 H 0.324654 0.309169 0.518106 0.061 Uiso 0.5 1 calc R U P A 2
C10 C 0.535(2) 0.3026(4) 0.5238(4) 0.0541(14) Uani 0.5 1 d DG U P A 2
C11 C 0.6520(15) 0.3270(4) 0.5095(4) 0.055(2) Uani 0.5 1 d G U P A 2
H11 H 0.740297 0.311687 0.519634 0.066 Uiso 0.5 1 calc R U P A 2
C12 C 0.6372(14) 0.3741(4) 0.4799(3) 0.054(2) Uani 0.5 1 d G U P A 2
H12 H 0.715603 0.390393 0.470382 0.065 Uiso 0.5 1 calc R U P A 2
C7A C 0.5121(16) 0.4056(4) 0.4724(4) 0.0561(17) Uani 0.5 1 d DG . P B 1
C8A C 0.3981(13) 0.3706(6) 0.4739(6) 0.0580(16) Uani 0.5 1 d G . P B 1
H8AA H 0.309912 0.380769 0.457823 0.070 Uiso 0.5 1 calc R U P B 1
C9A C 0.4158(17) 0.3204(6) 0.4994(6) 0.051(2) Uani 0.5 1 d G . P B 1
H9A H 0.339433 0.297032 0.500360 0.061 Uiso 0.5 1 calc R U P B 1
C10A C 0.548(2) 0.3052(4) 0.5233(4) 0.0541(14) Uani 0.5 1 d DG . P B 1
C11A C 0.6616(16) 0.3402(5) 0.5218(4) 0.055(2) Uani 0.5 1 d G . P B 1
H11A H 0.749726 0.330024 0.537880 0.066 Uiso 0.5 1 calc R U P B 1
C12A C 0.6439(14) 0.3904(4) 0.4963(3) 0.054(2) Uani 0.5 1 d G . P B 1
H12A H 0.720209 0.413761 0.495342 0.065 Uiso 0.5 1 calc R U P B 1
C13 C 0.5569(8) 0.250000 0.5535(2) 0.0606(17) Uani 0.5 2 d DS T P A 2
H13A H 0.6463(15) 0.250000 0.5750(9) 0.073 Uiso 0.5 2 d DS U P C 2
H13B H 0.482(2) 0.250000 0.5725(9) 0.073 Uiso 0.5 2 d DS U P D 2
C13A C 0.5569(8) 0.250000 0.5535(2) 0.0606(17) Uani 0.5 2 d DS T P B 1
H13C H 0.6463(15) 0.250000 0.5750(9) 0.073 Uiso 0.5 2 d DS U P E 1
H13D H 0.482(2) 0.250000 0.5725(9) 0.073 Uiso 0.5 2 d DS U P F 1
C14 C -0.0490(14) 0.5282(5) 0.2768(7) 0.037(2) Uani 0.5 1 d G U P B 1
H14 H -0.006238 0.495710 0.268030 0.044 Uiso 0.5 1 calc R U P B 1
N14 N 0.0087(13) 0.5803(6) 0.2697(7) 0.0370(16) Uani 0.5 1 d DG U P B 1
C15 C -0.0552(13) 0.6289(5) 0.2827(8) 0.0458(19) Uani 0.5 1 d G U P B 1
H15 H -0.016648 0.663738 0.277959 0.055 Uiso 0.5 1 calc R U P B 1
C16 C -0.1768(12) 0.6253(4) 0.3029(7) 0.052(2) Uani 0.5 1 d G U P B 1
H16 H -0.219547 0.657805 0.311677 0.063 Uiso 0.5 1 calc R U P B 1
C17 C -0.2345(11) 0.5732(4) 0.3101(6) 0.052(2) Uani 0.5 1 d G U P B 1
H17 H -0.315794 0.570826 0.323572 0.062 Uiso 0.5 1 calc R U P B 1
C18 C -0.1706(13) 0.5246(4) 0.2970(7) 0.043(2) Uani 0.5 1 d DG U P B 1
C14A C -0.0712(15) 0.5267(5) 0.2815(7) 0.046(3) Uani 0.5 1 d G . P B 2
H14A H -0.046353 0.490037 0.275493 0.055 Uiso 0.5 1 calc R U P B 2
N14A N 0.0169(13) 0.5708(6) 0.2742(8) 0.0370(16) Uani 0.5 1 d DG . P B 2
C15A C -0.0203(12) 0.6256(5) 0.2832(8) 0.0458(19) Uani 0.5 1 d G . P B 2
H15A H 0.038638 0.655078 0.278289 0.055 Uiso 0.5 1 calc R U P B 2
C16A C -0.1457(12) 0.6363(4) 0.2996(7) 0.052(2) Uani 0.5 1 d G . P B 2
H16A H -0.170544 0.673025 0.305638 0.063 Uiso 0.5 1 calc R U P B 2
C17A C -0.2338(11) 0.5923(4) 0.3070(6) 0.052(2) Uani 0.5 1 d G . P B 2
H17A H -0.317633 0.599478 0.317914 0.062 Uiso 0.5 1 calc R U P B 2
C18A C -0.1966(12) 0.5375(4) 0.2979(7) 0.043(2) Uani 0.5 1 d G . P B 2
C19 C -0.2277(13) 0.4690(5) 0.3110(4) 0.051(2) Uani 0.5 1 d D . P B 1
H19 H -0.167267 0.438395 0.315345 0.062 Uiso 0.5 1 calc R U P B 1
C19A C -0.2882(11) 0.4892(5) 0.3038(4) 0.051(2) Uani 0.5 1 d D . P B 2
C20 C -0.3927(6) 0.4089(2) 0.3318(2) 0.0483(13) Uani 0.5 1 d G U P B 1
C21 C -0.5174(6) 0.3853(3) 0.3090(2) 0.0610(18) Uani 0.5 1 d G U P B 1
H21 H -0.571507 0.403970 0.283414 0.073 Uiso 0.5 1 calc R U P B 1
C22 C -0.5612(6) 0.3339(3) 0.3244(3) 0.0591(18) Uani 0.5 1 d G U P B 1
H22 H -0.644617 0.318090 0.309144 0.071 Uiso 0.5 1 calc R U P B 1
C23 C -0.4803(8) 0.3060(2) 0.3626(3) 0.0484(17) Uani 0.5 1 d DG U P B 1
C24 C -0.3556(7) 0.3296(3) 0.3854(3) 0.0572(18) Uani 0.5 1 d G U P B 1
H24 H -0.301500 0.310970 0.411020 0.069 Uiso 0.5 1 calc R U P B 1
C25 C -0.3118(6) 0.3811(3) 0.3700(2) 0.0608(16) Uani 0.5 1 d G U P B 1
H25 H -0.228386 0.396849 0.385290 0.073 Uiso 0.5 1 calc R U P B 1
C20A C -0.3056(6) 0.3909(2) 0.3257(2) 0.0483(13) Uani 0.5 1 d DG . P B 2
C21A C -0.4454(6) 0.3815(3) 0.3067(2) 0.0610(18) Uani 0.5 1 d G . P B 2
H21A H -0.491887 0.405627 0.283415 0.073 Uiso 0.5 1 calc R U P B 2
C22A C -0.5158(5) 0.3361(3) 0.3225(3) 0.0591(18) Uani 0.5 1 d G . P B 2
H22A H -0.609339 0.329801 0.309743 0.071 Uiso 0.5 1 calc R U P B 2
C23A C -0.4464(7) 0.3000(3) 0.3573(3) 0.0484(17) Uani 0.5 1 d DG . P B 2
C24A C -0.3065(7) 0.3093(3) 0.3763(3) 0.0572(18) Uani 0.5 1 d G . P B 2
H24A H -0.260076 0.285214 0.399592 0.069 Uiso 0.5 1 calc R U P B 2
C25A C -0.2362(5) 0.3548(3) 0.3605(2) 0.0608(16) Uani 0.5 1 d G . P B 2
H25A H -0.142621 0.361040 0.373264 0.073 Uiso 0.5 1 calc R U P B 2
C26 C -0.5243(7) 0.250000 0.3779(3) 0.0657(19) Uani 0.5 2 d DS T P B 1
H26A H -0.501808 0.249999 0.412866 0.079 Uiso 0.5 2 calc R U P B 1
H26B H -0.625720 0.250000 0.370298 0.079 Uiso 0.5 2 calc R U P B 1
C26A C -0.5243(7) 0.250000 0.3779(3) 0.0657(19) Uani 0.5 2 d DS T P B 2
H26C H -0.623821 0.250000 0.365396 0.079 Uiso 0.5 2 calc R U P B 2
H26D H -0.509943 0.250001 0.412921 0.079 Uiso 0.5 2 calc R U P B 2
C32 C -0.054(3) 0.4920(12) 0.0656(13) 0.059(4) Uani 0.5 1 d D . P B 2
C32A C -0.014(3) 0.4829(11) 0.0693(12) 0.059(4) Uani 0.5 1 d D . P B 1
H32A H -0.080801 0.482344 0.041495 0.071 Uiso 0.5 1 calc R U P B 1
C33 C 0.067(3) 0.4007(5) 0.0458(5) 0.0642(14) Uani 0.5 1 d DG U P B 2
C34 C 0.198(2) 0.3800(7) 0.0398(6) 0.059(2) Uani 0.5 1 d G U P B 2
H34 H 0.278744 0.398752 0.053519 0.071 Uiso 0.5 1 calc R U P B 2
C35 C 0.207(2) 0.3314(7) 0.0131(6) 0.056(3) Uani 0.5 1 d G U P B 2
H35 H 0.294014 0.317623 0.009046 0.068 Uiso 0.5 1 calc R U P B 2
C36 C 0.086(3) 0.3035(5) -0.0075(6) 0.0593(13) Uani 0.5 1 d DG U P B 2
C37 C -0.044(2) 0.3241(6) -0.0014(5) 0.058(2) Uani 0.5 1 d G U P B 2
H37 H -0.125497 0.305413 -0.015154 0.070 Uiso 0.5 1 calc R U P B 2
C38 C -0.054(2) 0.3727(7) 0.0253(5) 0.061(2) Uani 0.5 1 d G U P B 2
H38 H -0.140770 0.386542 0.029319 0.074 Uiso 0.5 1 calc R U P B 2
C33A C 0.060(3) 0.4011(5) 0.0436(5) 0.0642(14) Uani 0.5 1 d DG . P B 1
C34A C 0.186(2) 0.3726(7) 0.0475(6) 0.059(2) Uani 0.5 1 d G . P B 1
H34A H 0.264831 0.386183 0.067788 0.071 Uiso 0.5 1 calc R U P B 1
C35A C 0.196(2) 0.3238(7) 0.0211(6) 0.056(3) Uani 0.5 1 d G . P B 1
H35A H 0.280246 0.304732 0.023748 0.068 Uiso 0.5 1 calc R U P B 1
C36A C 0.078(3) 0.3035(5) -0.0092(5) 0.0593(13) Uani 0.5 1 d DG . P B 1
C37A C -0.048(2) 0.3321(6) -0.0131(5) 0.058(2) Uani 0.5 1 d G . P B 1
H37A H -0.126767 0.318483 -0.033321 0.070 Uiso 0.5 1 calc R U P B 1
C38A C -0.058(2) 0.3809(6) 0.0133(5) 0.061(2) Uani 0.5 1 d G . P B 1
H38A H -0.142184 0.399934 0.010719 0.074 Uiso 0.5 1 calc R U P B 1
C39 C 0.0905(9) 0.250000 -0.0378(2) 0.0646(19) Uani 0.5 2 d DS T P B 2
H39A H 0.0033(16) 0.250000 -0.0604(9) 0.078 Uiso 0.5 2 d DS U P G 2
H39B H 0.169(2) 0.250000 -0.0555(10) 0.078 Uiso 0.5 2 d DS U P H 2
C39A C 0.0905(9) 0.250000 -0.0378(2) 0.0646(19) Uani 0.5 2 d DS T P B 1
H39C H 0.042(3) 0.250000 -0.0709(5) 0.078 Uiso 0.5 2 d DS U P I 1
H39D H 0.1909(9) 0.250000 -0.0374(14) 0.078 Uiso 0.5 2 d DS U P J 1
C40 C 0.4230(17) 0.5290(6) 0.2078(8) 0.0515(17) Uani 0.5 1 d . U P B 1
H40 H 0.374904 0.497092 0.214788 0.062 Uiso 0.5 1 calc R U P B 1
C41 C 0.5456(12) 0.5218(5) 0.1873(5) 0.054(2) Uani 0.5 1 d D U P B 1
C42 C 0.6223(14) 0.5704(6) 0.1828(5) 0.062(2) Uani 0.5 1 d . U P B 1
H42 H 0.705435 0.569168 0.170303 0.074 Uiso 0.5 1 calc R U P B 1
C43 C 0.5738(15) 0.6183(5) 0.1968(5) 0.065(2) Uani 0.5 1 d . U P B 1
H43 H 0.626154 0.650742 0.195151 0.078 Uiso 0.5 1 calc R U P B 1
C44 C 0.4481(15) 0.6222(6) 0.2139(7) 0.060(2) Uani 0.5 1 d . U P B 1
H44 H 0.416033 0.656794 0.222718 0.072 Uiso 0.5 1 calc R U P B 1
C45 C 0.5891(14) 0.4634(6) 0.1738(5) 0.0562(19) Uani 0.5 1 d D . P B 1
H45 H 0.532335 0.432748 0.177344 0.067 Uiso 0.5 1 calc R U P B 1
C45A C 0.6649(9) 0.4958(5) 0.1791(3) 0.0562(19) Uani 0.5 1 d D . P B 2
C46 C 0.7179(9) 0.4055(2) 0.1388(3) 0.072(2) Uani 0.5 1 d DG U P B 1
C47 C 0.6219(7) 0.3842(3) 0.1009(3) 0.0734(19) Uani 0.5 1 d G U P B 1
H47 H 0.542192 0.404757 0.088760 0.088 Uiso 0.5 1 calc R U P B 1
C48 C 0.6449(8) 0.3323(3) 0.0810(3) 0.077(2) Uani 0.5 1 d G U P B 1
H48 H 0.580696 0.318124 0.055653 0.093 Uiso 0.5 1 calc R U P B 1
C49 C 0.7640(10) 0.3016(3) 0.0992(3) 0.0676(17) Uani 0.5 1 d DG . P B 1
C50 C 0.8600(9) 0.3229(4) 0.1371(3) 0.078(3) Uani 0.5 1 d G U P B 1
H50 H 0.939716 0.302334 0.149212 0.094 Uiso 0.5 1 calc R U P B 1
C51 C 0.8370(8) 0.3748(4) 0.1569(2) 0.086(3) Uani 0.5 1 d G U P B 1
H51 H 0.901214 0.388968 0.182320 0.103 Uiso 0.5 1 calc R U P B 1
C46A C 0.6552(9) 0.3967(3) 0.1464(3) 0.072(2) Uani 0.5 1 d DG . P B 2
C47A C 0.5555(7) 0.3597(3) 0.1230(3) 0.0734(19) Uani 0.5 1 d G . P B 2
H47A H 0.461068 0.365726 0.123837 0.088 Uiso 0.5 1 calc R U P B 2
C48A C 0.5971(9) 0.3137(3) 0.0984(3) 0.077(2) Uani 0.5 1 d G . P B 2
H48A H 0.530463 0.288985 0.082751 0.093 Uiso 0.5 1 calc R U P B 2
C49A C 0.7383(10) 0.3047(3) 0.0972(3) 0.0676(17) Uani 0.5 1 d DG . P B 2
C50A C 0.8380(7) 0.3417(4) 0.1206(3) 0.078(3) Uani 0.5 1 d G . P B 2
H50A H 0.932433 0.335617 0.119789 0.094 Uiso 0.5 1 calc R U P B 2
C51A C 0.7964(8) 0.3876(4) 0.1452(3) 0.086(3) Uani 0.5 1 d G . P B 2
H51A H 0.863040 0.412358 0.160876 0.103 Uiso 0.5 1 calc R U P B 2
C52 C 0.7838(9) 0.250000 0.0718(3) 0.080(2) Uani 0.5 2 d DS T P B 1
H52A H 0.717730 0.250000 0.041871 0.096 Uiso 0.5 2 calc R U P B 1
H52B H 0.877418 0.250000 0.063716 0.096 Uiso 0.5 2 calc R U P B 1
C52A C 0.7838(9) 0.250000 0.0718(3) 0.080(2) Uani 0.5 2 d DS T P B 2
H52C H 0.740844 0.250000 0.038100 0.096 Uiso 0.5 2 calc R U P B 2
H52D H 0.884578 0.250000 0.073288 0.096 Uiso 0.5 2 calc R U 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
Pt1 N5 2.055(6) . ?
Pt1 N5A 2.006(6) . ?
Pt1 N7 2.040(11) . ?
Pt1 N7A 2.026(9) . ?
Pt1 N9 1.983(7) . ?
Pt1 N9A 1.985(7) . ?
Pt1 N14 2.009(8) . ?
Pt1 N14A 2.001(8) . ?
O1 C6 1.207(12) . ?
O2 C32 1.226(16) . ?
O3 C19A 1.212(11) . ?
O4 C45A 1.225(9) . ?
N2 H2 0.8600 . ?
N2 C6 1.305(14) . ?
N2 C7 1.500(13) . ?
N2A C6A 1.299(12) . ?
N2A C7A 1.341(13) . ?
N4 C19 1.284(12) . ?
N4 C20 1.391(10) . ?
N4A H4A 0.8600 . ?
N4A C19A 1.328(11) . ?
N4A C20A 1.444(8) . ?
N5 C27 1.3900 . ?
N5 C31 1.3900 . ?
C27 H27 0.9300 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C28 C32 1.486(19) . ?
C29 H29 0.9300 . ?
C29 C30 1.3900 . ?
C30 H30 0.9300 . ?
C30 C31 1.3900 . ?
C31 H31 0.9300 . ?
N5A C27A 1.3900 . ?
N5A C31A 1.3900 . ?
C27A H27A 0.9300 . ?
C27A C28A 1.3900 . ?
C28A C29A 1.3900 . ?
C28A C32A 1.508(17) . ?
C29A H29A 0.9300 . ?
C29A C30A 1.3900 . ?
C30A H30A 0.9300 . ?
C30A C31A 1.3900 . ?
C31A H31A 0.9300 . ?
N6 H6 0.8600 . ?
N6 C32 1.302(14) . ?
N6 C33 1.535(12) . ?
N6A C32A 1.296(14) . ?
N6A C33A 1.357(14) . ?
N7 C40 1.275(13) . ?
N7 C44 1.314(12) . ?
N7A C40A 1.3900 . ?
N7A C44A 1.3900 . ?
C40A H40A 0.9300 . ?
C40A C41A 1.3900 . ?
C41A C42A 1.3900 . ?
C41A C45A 1.476(13) . ?
C42A H42A 0.9300 . ?
C42A C43A 1.3900 . ?
C43A H43A 0.9300 . ?
C43A C44A 1.3900 . ?
C44A H44A 0.9300 . ?
N8 C45 1.277(12) . ?
N8 C46 1.347(9) . ?
N8A H8A 0.8600 . ?
N8A C45A 1.324(13) . ?
N8A C46A 1.492(10) . ?
N9 C2 1.3900 . ?
N9 C1 1.3900 . ?
C2 H2A 0.9300 . ?
C2 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 C1 1.3900 . ?
C5 C6 1.479(16) . ?
C1 H1 0.9300 . ?
N9A C2A 1.3900 . ?
N9A C1A 1.3900 . ?
C2A H2AA 0.9300 . ?
C2A C3A 1.3900 . ?
C3A H3A 0.9300 . ?
C3A C4A 1.3900 . ?
C4A H4AA 0.9300 . ?
C4A C5A 1.3900 . ?
C5A C1A 1.3900 . ?
C5A C6A 1.504(15) . ?
C1A H1A 0.9300 . ?
C6A H6A 0.9300 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 H8 0.9300 . ?
C8 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C10 C13 1.503(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
C7A C8A 1.3900 . ?
C7A C12A 1.3900 . ?
C8A H8AA 0.9300 . ?
C8A C9A 1.3900 . ?
C9A H9A 0.9300 . ?
C9A C10A 1.3900 . ?
C10A C11A 1.3900 . ?
C10A C13A 1.560(9) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.3900 . ?
C12A H12A 0.9300 . ?
C13 H13A 0.9700(10) . ?
C13 H13B 0.9700(10) . ?
C13A H13C 0.9700(10) . ?
C13A H13D 0.9700(10) . ?
C14 H14 0.9300 . ?
C14 N14 1.3900 . ?
C14 C18 1.3900 . ?
N14 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C18 C19 1.514(13) . ?
C14A H14A 0.9300 . ?
C14A N14A 1.3900 . ?
C14A C18A 1.3900 . ?
N14A C15A 1.3900 . ?
C15A H15A 0.9300 . ?
C15A C16A 1.3900 . ?
C16A H16A 0.9300 . ?
C16A C17A 1.3900 . ?
C17A H17A 0.9300 . ?
C17A C18A 1.3900 . ?
C18A C19A 1.478(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C21 H21 0.9300 . ?
C21 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C23 C26 1.486(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.3900 . ?
C25 H25 0.9300 . ?
C20A C21A 1.3900 . ?
C20A C25A 1.3900 . ?
C21A H21A 0.9300 . ?
C21A C22A 1.3900 . ?
C22A H22A 0.9300 . ?
C22A C23A 1.3900 . ?
C23A C24A 1.3900 . ?
C23A C26A 1.571(6) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.3900 . ?
C25A H25A 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26A H26C 0.9700 . ?
C26A H26D 0.9700 . ?
C32A H32A 0.9300 . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C34 H34 0.9300 . ?
C34 C35 1.3900 . ?
C35 H35 0.9300 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C36 C39 1.538(9) . ?
C37 H37 0.9300 . ?
C37 C38 1.3900 . ?
C38 H38 0.9300 . ?
C33A C34A 1.3900 . ?
C33A C38A 1.3900 . ?
C34A H34A 0.9300 . ?
C34A C35A 1.3900 . ?
C35A H35A 0.9300 . ?
C35A C36A 1.3900 . ?
C36A C37A 1.3900 . ?
C36A C39A 1.523(9) . ?
C37A H37A 0.9300 . ?
C37A C38A 1.3900 . ?
C38A H38A 0.9300 . ?
C39 H39A 0.9700(10) . ?
C39 H39B 0.9700(10) . ?
C39A H39C 0.9700(10) . ?
C39A H39D 0.9700(10) . ?
C40 H40 0.9300 . ?
C40 C41 1.413(15) . ?
C41 C42 1.394(14) . ?
C41 C45 1.519(14) . ?
C42 H42 0.9300 . ?
C42 C43 1.319(17) . ?
C43 H43 0.9300 . ?
C43 C44 1.381(18) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.3900 . ?
C46 C51 1.3900 . ?
C47 H47 0.9300 . ?
C47 C48 1.3900 . ?
C48 H48 0.9300 . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C49 C52 1.480(7) . ?
C50 H50 0.9300 . ?
C50 C51 1.3900 . ?
C51 H51 0.9300 . ?
C46A C47A 1.3900 . ?
C46A C51A 1.3900 . ?
C47A H47A 0.9300 . ?
C47A C48A 1.3900 . ?
C48A H48A 0.9300 . ?
C48A C49A 1.3900 . ?
C49A C50A 1.3900 . ?
C49A C52A 1.582(7) . ?
C50A H50A 0.9300 . ?
C50A C51A 1.3900 . ?
C51A H51A 0.9300 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52A H52C 0.9700 . ?
C52A H52D 0.9700 . ?

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
N5A Pt1 N7 92.3(9) . . ?
N7A Pt1 N5 88.3(8) . . ?
N9 Pt1 N5 178.3(6) . . ?
N9 Pt1 N7A 90.5(8) . . ?
N9 Pt1 N14A 89.9(7) . . ?
N9A Pt1 N5A 178.7(7) . . ?
N9A Pt1 N7 89.0(8) . . ?
N9A Pt1 N14 92.4(7) . . ?
N14 Pt1 N5A 86.3(8) . . ?
N14 Pt1 N7 174.8(6) . . ?
N14A Pt1 N5 91.2(8) . . ?
N14A Pt1 N7A 179.4(8) . . ?
C6 N2 H2 119.3 . . ?
C6 N2 C7 121.4(17) . . ?
C7 N2 H2 119.3 . . ?
C6A N2A C7A 124.2(17) . . ?
C19 N4 C20 117.8(9) . . ?
C19A N4A H4A 118.4 . . ?
C19A N4A C20A 123.1(8) . . ?
C20A N4A H4A 118.4 . . ?
C27 N5 Pt1 125.6(7) . . ?
C27 N5 C31 120.0 . . ?
C31 N5 Pt1 114.3(7) . . ?
N5 C27 H27 120.0 . . ?
C28 C27 N5 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 C32 119.3(11) . . ?
C29 C28 C32 120.5(10) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C31 C30 H30 120.0 . . ?
N5 C31 H31 120.0 . . ?
C30 C31 N5 120.0 . . ?
C30 C31 H31 120.0 . . ?
C27A N5A Pt1 116.5(7) . . ?
C27A N5A C31A 120.0 . . ?
C31A N5A Pt1 123.5(7) . . ?
N5A C27A H27A 120.0 . . ?
C28A C27A N5A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C27A C28A C29A 120.0 . . ?
C27A C28A C32A 124.0(11) . . ?
C29A C28A C32A 115.8(12) . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C31A C30A C29A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
N5A C31A H31A 120.0 . . ?
C30A C31A N5A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C32 N6 H6 114.6 . . ?
C32 N6 C33 131(2) . . ?
C33 N6 H6 114.6 . . ?
C32A N6A C33A 114.7(18) . . ?
C40 N7 Pt1 115.7(10) . . ?
C40 N7 C44 119.6(9) . . ?
C44 N7 Pt1 124.4(11) . . ?
C40A N7A Pt1 125.4(7) . . ?
C40A N7A C44A 120.0 . . ?
C44A N7A Pt1 114.1(7) . . ?
N7A C40A H40A 120.0 . . ?
C41A C40A N7A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C40A C41A C45A 121.1(7) . . ?
C42A C41A C40A 120.0 . . ?
C42A C41A C45A 118.9(7) . . ?
C41A C42A H42A 120.0 . . ?
C41A C42A C43A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C44A C43A C42A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
N7A C44A H44A 120.0 . . ?
C43A C44A N7A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C45 N8 C46 113.8(10) . . ?
C45A N8A H8A 116.0 . . ?
C45A N8A C46A 128.0(11) . . ?
C46A N8A H8A 116.0 . . ?
C2 N9 Pt1 123.3(7) . . ?
C2 N9 C1 120.0 . . ?
C1 N9 Pt1 116.7(7) . . ?
N9 C2 H2A 120.0 . . ?
N9 C2 C3 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C1 120.0 . . ?
C4 C5 C6 124.1(8) . . ?
C1 C5 C6 115.9(8) . . ?
N9 C1 H1 120.0 . . ?
C5 C1 N9 120.0 . . ?
C5 C1 H1 120.0 . . ?
C2A N9A Pt1 116.1(7) . . ?
C2A N9A C1A 120.0 . . ?
C1A N9A Pt1 123.9(7) . . ?
N9A C2A H2AA 120.0 . . ?
N9A C2A C3A 120.0 . . ?
C3A C2A H2AA 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4AA 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4AA 120.0 . . ?
C4A C5A C1A 120.0 . . ?
C4A C5A C6A 122.6(8) . . ?
C1A C5A C6A 117.4(8) . . ?
N9A C1A H1A 120.0 . . ?
C5A C1A N9A 120.0 . . ?
C5A C1A H1A 120.0 . . ?
O1 C6 N2 128.9(16) . . ?
O1 C6 C5 122.2(11) . . ?
N2 C6 C5 108.9(12) . . ?
N2A C6A C5A 127.1(14) . . ?
N2A C6A H6A 116.4 . . ?
C5A C6A H6A 116.4 . . ?
C8 C7 N2 119.4(13) . . ?
C8 C7 C12 120.0 . . ?
C12 C7 N2 120.6(13) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C13 122.5(11) . . ?
C11 C10 C9 120.0 . . ?
C11 C10 C13 117.4(11) . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
N2A C7A C8A 124.6(13) . . ?
N2A C7A C12A 115.4(13) . . ?
C8A C7A C12A 120.0 . . ?
C7A C8A H8AA 120.0 . . ?
C9A C8A C7A 120.0 . . ?
C9A C8A H8AA 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C9A C10A C13A 116.8(11) . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A C13A 123.1(11) . . ?
C10A C11A H11A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C7A C12A H12A 120.0 . . ?
C11A C12A C7A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C10 C13 H13A 112.1(11) . . ?
C10 C13 H13A 112.1(15) 4_565 . ?
C10 C13 H13B 104.7(12) . . ?
C10 C13 H13B 104.7(17) 4_565 . ?
H13A C13 H13B 109.47(16) . . ?
C10A C13A C10A 115.1(15) 4_565 . ?
C10A C13A H13C 107.7(12) . . ?
C10A C13A H13C 107.7(15) 4_565 . ?
C10A C13A H13D 108.4(16) 4_565 . ?
C10A C13A H13D 108.4(12) . . ?
H13C C13A H13D 109.47(16) . . ?
N14 C14 H14 120.0 . . ?
N14 C14 C18 120.0 . . ?
C18 C14 H14 120.0 . . ?
C14 N14 Pt1 112.8(7) . . ?
C15 N14 Pt1 127.1(7) . . ?
C15 N14 C14 120.0 . . ?
N14 C15 H15 120.0 . . ?
N14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C14 C18 C19 121.9(8) . . ?
C17 C18 C14 120.0 . . ?
C17 C18 C19 117.7(8) . . ?
N14A C14A H14A 120.0 . . ?
N14A C14A C18A 120.0 . . ?
C18A C14A H14A 120.0 . . ?
C14A N14A Pt1 132.6(8) . . ?
C14A N14A C15A 120.0 . . ?
C15A N14A Pt1 107.0(7) . . ?
N14A C15A H15A 120.0 . . ?
N14A C15A C16A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C14A C18A C19A 117.8(7) . . ?
C17A C18A C14A 120.0 . . ?
C17A C18A C19A 122.2(7) . . ?
N4 C19 C18 123.6(12) . . ?
N4 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?
O3 C19A N4A 125.9(10) . . ?
O3 C19A C18A 115.2(9) . . ?
N4A C19A C18A 118.8(9) . . ?
N4 C20 C21 118.7(5) . . ?
N4 C20 C25 121.2(5) . . ?
C21 C20 C25 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C26 120.0(6) . . ?
C24 C23 C22 120.0 . . ?
C24 C23 C26 120.0(6) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.0 . . ?
C24 C25 H25 120.0 . . ?
C21A C20A N4A 121.2(5) . . ?
C21A C20A C25A 120.0 . . ?
C25A C20A N4A 118.8(5) . . ?
C20A C21A H21A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C22A C23A C26A 121.5(6) . . ?
C24A C23A C26A 118.5(6) . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A C23A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C20A C25A H25A 120.0 . . ?
C24A C25A C20A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C23 C26 C23 128.0(11) 4_565 . ?
C23 C26 H26A 105.3 . . ?
C23 C26 H26A 105.3 4_565 . ?
C23 C26 H26B 105.3 4_565 . ?
C23 C26 H26B 105.3 . . ?
H26A C26 H26B 106.0 . . ?
C23A C26A H26C 112.0 . . ?
C23A C26A H26C 112.0 4_565 . ?
C23A C26A H26D 112.0 4_565 . ?
C23A C26A H26D 112.0 . . ?
H26C C26A H26D 109.7 . . ?
O2 C32 C28 121.5(13) . . ?
O2 C32 N6 125.6(18) . . ?
N6 C32 C28 112.9(14) . . ?
C28A C32A H32A 119.7 . . ?
N6A C32A C28A 120.7(17) . . ?
N6A C32A H32A 119.7 . . ?
C34 C33 N6 121.9(17) . . ?
C34 C33 C38 120.0 . . ?
C38 C33 N6 117.8(16) . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C39 121.9(15) . . ?
C37 C36 C35 120.0 . . ?
C37 C36 C39 118.1(15) . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C33 C38 H38 120.0 . . ?
C37 C38 C33 120.0 . . ?
C37 C38 H38 120.0 . . ?
N6A C33A C34A 107.5(17) . . ?
N6A C33A C38A 131.8(18) . . ?
C34A C33A C38A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C35A C36A C39A 119.2(15) . . ?
C37A C36A C35A 120.0 . . ?
C37A C36A C39A 120.8(15) . . ?
C36A C37A H37A 120.0 . . ?
C38A C37A C36A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C33A C38A H38A 120.0 . . ?
C37A C38A C33A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C36 C39 C36 112.0(19) 4_565 . ?
C36 C39 H39A 105.1(14) . . ?
C36 C39 H39A 105.1(19) 4_565 . ?
C36 C39 H39B 112.3(18) 4_565 . ?
C36 C39 H39B 112.3(13) . . ?
H39A C39 H39B 109.47(16) . . ?
C36A C39A H39C 116.1(12) . . ?
C36A C39A H39D 99.1(16) . . ?
H39C C39A H39D 109.47(16) . . ?
N7 C40 H40 117.9 . . ?
N7 C40 C41 124.1(11) . . ?
C41 C40 H40 117.9 . . ?
C40 C41 C45 119.9(10) . . ?
C42 C41 C40 115.5(10) . . ?
C42 C41 C45 124.5(11) . . ?
C41 C42 H42 120.9 . . ?
C43 C42 C41 118.2(11) . . ?
C43 C42 H42 120.9 . . ?
C42 C43 H43 118.7 . . ?
C42 C43 C44 122.5(11) . . ?
C44 C43 H43 118.7 . . ?
N7 C44 C43 119.6(11) . . ?
N7 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
N8 C45 C41 119.7(12) . . ?
N8 C45 H45 120.1 . . ?
C41 C45 H45 120.1 . . ?
O4 C45A C41A 120.0(9) . . ?
O4 C45A N8A 124.3(11) . . ?
N8A C45A C41A 115.4(9) . . ?
N8 C46 C47 122.3(7) . . ?
N8 C46 C51 117.7(7) . . ?
C47 C46 C51 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 C50 120.0 . . ?
C48 C49 C52 114.7(7) . . ?
C50 C49 C52 125.0(7) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C46 C51 H51 120.0 . . ?
C50 C51 C46 120.0 . . ?
C50 C51 H51 120.0 . . ?
C47A C46A N8A 115.1(8) . . ?
C47A C46A C51A 120.0 . . ?
C51A C46A N8A 124.2(7) . . ?
C46A C47A H47A 120.0 . . ?
C46A C47A C48A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C47A C48A C49A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C48A C49A C52A 119.0(7) . . ?
C50A C49A C48A 120.0 . . ?
C50A C49A C52A 120.8(7) . . ?
C49A C50A H50A 120.0 . . ?
C49A C50A C51A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C46A C51A H51A 120.0 . . ?
C50A C51A C46A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C49 C52 C49 112.7(12) 4_565 . ?
C49 C52 H52A 109.1 4_565 . ?
C49 C52 H52A 109.1 . . ?
C49 C52 H52B 109.1 4_565 . ?
C49 C52 H52B 109.1 . . ?
H52A C52 H52B 107.8 . . ?
C49A C52A C49A 111.0(11) 4_565 . ?
C49A C52A H52C 109.4 4_565 . ?
C49A C52A H52C 109.4 . . ?
C49A C52A H52D 109.4 4_565 . ?
C49A C52A H52D 109.4 . . ?
H52C C52A H52D 108.0 . . ?

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
Pt1 N5 C27 C28 175.8(12) . . . . ?
Pt1 N5 C31 C30 -176.2(10) . . . . ?
Pt1 N5A C27A C28A 179.9(11) . . . . ?
Pt1 N5A C31A C30A -179.9(12) . . . . ?
Pt1 N7 C40 C41 177.5(16) . . . . ?
Pt1 N7 C44 C43 177.4(16) . . . . ?
Pt1 N7A C40A C41A -172.1(15) . . . . ?
Pt1 N7A C44A C43A 173.0(14) . . . . ?
Pt1 N9 C2 C3 -179.5(9) . . . . ?
Pt1 N9 C1 C5 179.5(8) . . . . ?
Pt1 N9A C2A C3A -179.2(8) . . . . ?
Pt1 N9A C1A C5A 179.1(9) . . . . ?
Pt1 N14 C15 C16 -175.3(15) . . . . ?
Pt1 N14A C15A C16A 173.7(13) . . . . ?
N2 C7 C8 C9 -178.8(13) . . . . ?
N2 C7 C12 C11 178.8(13) . . . . ?
N2A C7A C8A C9A -179.8(16) . . . . ?
N2A C7A C12A C11A 179.8(14) . . . . ?
N4 C20 C21 C22 -176.9(7) . . . . ?
N4 C20 C25 C24 176.8(7) . . . . ?
N4A C20A C21A C22A -178.0(7) . . . . ?
N4A C20A C25A C24A 178.1(7) . . . . ?
N5 C27 C28 C29 0.0 . . . . ?
N5 C27 C28 C32 -174(2) . . . . ?
C27 N5 C31 C30 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C27 C28 C32 O2 152(3) . . . . ?
C27 C28 C32 N6 -29(4) . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C28 C32 O2 -23(5) . . . . ?
C29 C28 C32 N6 157(3) . . . . ?
C29 C30 C31 N5 0.0 . . . . ?
C31 N5 C27 C28 0.0 . . . . ?
N5A C27A C28A C29A 0.0 . . . . ?
N5A C27A C28A C32A 174(2) . . . . ?
C27A N5A C31A C30A 0.0 . . . . ?
C27A C28A C29A C30A 0.0 . . . . ?
C27A C28A C32A N6A -12(5) . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
C29A C28A C32A N6A 162(3) . . . . ?
C29A C30A C31A N5A 0.0 . . . . ?
C31A N5A C27A C28A 0.0 . . . . ?
N6 C33 C34 C35 -173.1(15) . . . . ?
N6 C33 C38 C37 173.4(15) . . . . ?
N6A C33A C34A C35A 171.8(16) . . . . ?
N6A C33A C38A C37A -169.5(19) . . . . ?
N7 C40 C41 C42 7.2(16) . . . . ?
N7 C40 C41 C45 -175.5(14) . . . . ?
N7A C40A C41A C42A 0.0 . . . . ?
N7A C40A C41A C45A -179.7(11) . . . . ?
C40A N7A C44A C43A 0.0 . . . . ?
C40A C41A C42A C43A 0.0 . . . . ?
C40A C41A C45A O4 -157.4(10) . . . . ?
C40A C41A C45A N8A 28.7(14) . . . . ?
C41A C42A C43A C44A 0.0 . . . . ?
C42A C41A C45A O4 22.9(14) . . . . ?
C42A C41A C45A N8A -151.0(11) . . . . ?
C42A C43A C44A N7A 0.0 . . . . ?
C44A N7A C40A C41A 0.0 . . . . ?
N8 C46 C47 C48 176.7(9) . . . . ?
N8 C46 C51 C50 -176.8(8) . . . . ?
N8A C46A C47A C48A 171.2(9) . . . . ?
N8A C46A C51A C50A -170.3(10) . . . . ?
N9 C2 C3 C4 0.0 . . . . ?
C2 N9 C1 C5 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C1 0.0 . . . . ?
C3 C4 C5 C6 -178.0(13) . . . . ?
C4 C5 C1 N9 0.0 . . . . ?
C4 C5 C6 O1 154.7(13) . . . . ?
C4 C5 C6 N2 -25(2) . . . . ?
C1 N9 C2 C3 0.0 . . . . ?
C1 C5 C6 O1 -23(2) . . . . ?
C1 C5 C6 N2 157.0(15) . . . . ?
N9A C2A C3A C4A 0.0 . . . . ?
C2A N9A C1A C5A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C1A 0.0 . . . . ?
C3A C4A C5A C6A -179.0(13) . . . . ?
C4A C5A C1A N9A 0.0 . . . . ?
C4A C5A C6A N2A -10(3) . . . . ?
C1A N9A C2A C3A 0.0 . . . . ?
C1A C5A C6A N2A 171(2) . . . . ?
C6 N2 C7 C8 -34(3) . . . . ?
C6 N2 C7 C12 147.6(19) . . . . ?
C6 C5 C1 N9 178.2(12) . . . . ?
C6A N2A C7A C8A -34(3) . . . . ?
C6A N2A C7A C12A 146(2) . . . . ?
C6A C5A C1A N9A 179.1(12) . . . . ?
C7 N2 C6 O1 -3(4) . . . . ?
C7 N2 C6 C5 176.9(17) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C9 C10 C13 -176.7(11) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C9 C10 C13 C10 82.9(19) . . . 4_565 ?
C10 C11 C12 C7 0.0 . . . . ?
C11 C10 C13 C10 -93.9(17) . . . 4_565 ?
C12 C7 C8 C9 0.0 . . . . ?
C7A N2A C6A C5A 175.7(19) . . . . ?
C7A C8A C9A C10A 0.0 . . . . ?
C8A C7A C12A C11A 0.0 . . . . ?
C8A C9A C10A C11A 0.0 . . . . ?
C8A C9A C10A C13A 176.6(10) . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
C9A C10A C13A C10A 76(2) . . . 4_565 ?
C10A C11A C12A C7A 0.0 . . . . ?
C11A C10A C13A C10A -108.0(16) . . . 4_565 ?
C12A C7A C8A C9A 0.0 . . . . ?
C13 C10 C11 C12 176.9(10) . . . . ?
C13A C10A C11A C12A -176.4(11) . . . . ?
C14 N14 C15 C16 0.0 . . . . ?
C14 C18 C19 N4 -160.4(11) . . . . ?
N14 C14 C18 C17 0.0 . . . . ?
N14 C14 C18 C19 -172.5(16) . . . . ?
N14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C14 0.0 . . . . ?
C16 C17 C18 C19 172.8(15) . . . . ?
C17 C18 C19 N4 26.9(18) . . . . ?
C18 C14 N14 Pt1 176.0(13) . . . . ?
C18 C14 N14 C15 0.0 . . . . ?
C14A N14A C15A C16A 0.0 . . . . ?
C14A C18A C19A O3 -158.9(10) . . . . ?
C14A C18A C19A N4A 24.9(16) . . . . ?
N14A C14A C18A C17A 0.0 . . . . ?
N14A C14A C18A C19A 178.2(15) . . . . ?
N14A C15A C16A C17A 0.0 . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C17A C18A C14A 0.0 . . . . ?
C16A C17A C18A C19A -178.2(16) . . . . ?
C17A C18A C19A O3 19.3(17) . . . . ?
C17A C18A C19A N4A -156.9(10) . . . . ?
C18A C14A N14A Pt1 -171.8(16) . . . . ?
C18A C14A N14A C15A 0.0 . . . . ?
C19 N4 C20 C21 -135.1(8) . . . . ?
C19 N4 C20 C25 48.0(10) . . . . ?
C19A N4A C20A C21A 39.6(12) . . . . ?
C19A N4A C20A C25A -138.5(9) . . . . ?
C20 N4 C19 C18 -177.5(11) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C20 C25 C24 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C21 C22 C23 C26 -177.7(7) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C22 C23 C26 C23 94.3(12) . . . 4_565 ?
C23 C24 C25 C20 0.0 . . . . ?
C24 C23 C26 C23 -83.4(14) . . . 4_565 ?
C25 C20 C21 C22 0.0 . . . . ?
C20A N4A C19A O3 -7.0(17) . . . . ?
C20A N4A C19A C18A 168.7(11) . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C21A C20A C25A C24A 0.0 . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C21A C22A C23A C26A 176.9(7) . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C22A C23A C26A C23A 113.6(6) . . . 4_565 ?
C23A C24A C25A C20A 0.0 . . . . ?
C24A C23A C26A C23A -69.5(10) . . . 4_565 ?
C25A C20A C21A C22A 0.0 . . . . ?
C26 C23 C24 C25 177.7(7) . . . . ?
C26A C23A C24A C25A -177.0(7) . . . . ?
C32 C28 C29 C30 174(2) . . . . ?
C32 N6 C33 C34 154(3) . . . . ?
C32 N6 C33 C38 -19(4) . . . . ?
C32A C28A C29A C30A -174(2) . . . . ?
C32A N6A C33A C34A 159(3) . . . . ?
C32A N6A C33A C38A -31(4) . . . . ?
C33 N6 C32 O2 -5(7) . . . . ?
C33 N6 C32 C28 176(2) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C33 C38 C37 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C34 C35 C36 C39 179.2(13) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C35 C36 C39 C36 95(2) . . . 4_565 ?
C36 C37 C38 C33 0.0 . . . . ?
C37 C36 C39 C36 -86(2) . . . 4_565 ?
C38 C33 C34 C35 0.0 . . . . ?
C33A N6A C32A C28A 180(3) . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C33A C38A C37A 0.0 . . . . ?
C34A C35A C36A C37A 0.0 . . . . ?
C34A C35A C36A C39A 180.0(13) . . . . ?
C35A C36A C37A C38A 0.0 . . . . ?
C36A C37A C38A C33A 0.0 . . . . ?
C38A C33A C34A C35A 0.0 . . . . ?
C39 C36 C37 C38 -179.2(12) . . . . ?
C39A C36A C37A C38A -180.0(13) . . . . ?
C40 N7 C44 C43 4.0(17) . . . . ?
C40 C41 C42 C43 -1.4(17) . . . . ?
C40 C41 C45 N8 -176.2(14) . . . . ?
C41 C42 C43 C44 -3(2) . . . . ?
C42 C41 C45 N8 1(2) . . . . ?
C42 C43 C44 N7 1.5(19) . . . . ?
C44 N7 C40 C41 -8.5(16) . . . . ?
C45 N8 C46 C47 58.0(13) . . . . ?
C45 N8 C46 C51 -125.2(10) . . . . ?
C45 C41 C42 C43 -178.6(14) . . . . ?
C45A C41A C42A C43A 179.7(10) . . . . ?
C45A N8A C46A C47A -164.0(13) . . . . ?
C45A N8A C46A C51A 7(2) . . . . ?
C46 N8 C45 C41 -168.3(11) . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C46 C51 C50 0.0 . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C47 C48 C49 C52 -174.0(7) . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C48 C49 C52 C49 -110.7(10) . . . 4_565 ?
C49 C50 C51 C46 0.0 . . . . ?
C50 C49 C52 C49 75.6(13) . . . 4_565 ?
C51 C46 C47 C48 0.0 . . . . ?
C46A N8A C45A O4 -2(2) . . . . ?
C46A N8A C45A C41A 171.3(13) . . . . ?
C46A C47A C48A C49A 0.0 . . . . ?
C47A C46A C51A C50A 0.0 . . . . ?
C47A C48A C49A C50A 0.0 . . . . ?
C47A C48A C49A C52A 176.1(8) . . . . ?
C48A C49A C50A C51A 0.0 . . . . ?
C48A C49A C52A C49A -60.3(13) . . . 4_565 ?
C49A C50A C51A C46A 0.0 . . . . ?
C50A C49A C52A C49A 115.8(9) . . . 4_565 ?
C51A C46A C47A C48A 0.0 . . . . ?
C52 C49 C50 C51 173.4(8) . . . . ?
C52A C49A C50A C51A -176.0(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.563 -0.289 0.432 2274.6 878.1 '8 (C3H7NOH)BF4'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.0
_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 1.529
_oxdiff_exptl_absorpt_empirical_full_min 0.708
####################################################################### 
# 
# 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_hage-226_auto_pl
_database_code_depnum_ccdc_archive 'CCDC 2389023'
loop_
_audit_author_name
_audit_author_address
'Tilo Soehnel'
;University of Auckland
New Zealand
;
_audit_update_record             
;
2025-03-08 deposited with the CCDC.	2025-03-24 downloaded from the CCDC.
;
_audit_creation_date             2025-03-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.02.27 svn.r83f5de26 for OlexSys, GUI svn.r7172)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C100 H80 Cl2 N16 O4 Pd Ru, 5.943(C0.337 H1.01 O0.168 S0.168), 8[C2H6SO]'
_chemical_formula_sum            'C118 H134 Cl2 N16 O13 Pd Ru S9'
_chemical_formula_weight         2551.31
_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'
Cl Cl 0.3639 0.7018 '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'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           130
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x, z'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-x, y+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'y-1/2, -x, -z'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'x, -y-1/2, z-1/2'
'y, x, z-1/2'

_cell_length_a                   18.0390(3)
_cell_length_b                   18.0390(3)
_cell_length_c                   41.9278(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13643.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9768
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.6940
_cell_measurement_theta_min      3.4690
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.854
_exptl_absorpt_coefficient_mu    4.085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.98a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5304
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1033
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            46648
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.690
_diffrn_reflns_theta_min         4.057
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     55.00  85.00   0.25   12.50    --   47.23-157.00 -64.00  120
  2  ω   -106.00 -80.00   0.25   45.00    --  -90.25 157.00 -28.00  104
  3  ω     32.00  90.00   0.25   45.00    --   97.33 -78.00 -23.00  232
  4  ω     19.00  48.00   0.25   45.00    --   97.33 -44.00 159.00  116
  5  ω   -120.00 -74.00   0.25   12.50    --  -47.23-125.00-120.00  184
  6  ω    -23.00  23.00   0.25   12.50    --  -47.23  19.00 -90.00  184
  7  ω    -16.00  14.00   0.25   12.50    --  -47.23  19.00  60.00  120
  8  ω    -51.00 -26.00   0.25   45.00    --  -90.25  45.00-120.00  100
  9  ω    -39.00 -13.00   0.25   45.00    --  -90.25  45.00 -30.00  104
 10  ω    -51.00 -17.00   0.25   45.00    --  -90.25  45.00  90.00  136
 11  ω    -38.00 -12.00   0.25   45.00    --  -90.25  45.00  30.00  104
 12  ω     23.00  49.00   0.25   45.00    --   97.33 -45.00 120.00  104
 13  ω     20.00  46.00   0.25   45.00    --   97.33 -45.00  60.00  104
 14  ω     21.00  46.00   0.25   45.00    --   97.33 -45.00-180.00  100
 15  ω     20.00  45.00   0.25   45.00    --   97.33 -45.00 -90.00  100
 16  ω    106.00 151.00   0.25   45.00    --   97.33 111.00 150.00  180
 17  ω     32.00  64.00   0.25   45.00    --   97.33 -61.00 150.00  128
 18  ω     20.00  45.00   0.25   45.00    --   97.33 -45.00 -30.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3475
_reflns_number_total             6182
_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 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         6182
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      0.994
_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)+(0.1308P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1804
_refine_ls_wR_factor_ref         0.2050
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{S1A, S1B}
{O2A, O2B}
3. Restrained distances
 C26A-S1A \\sim C26B-S1B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
N1 \\sim N2 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7
\\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01 within 2A
Uanis(C26A) = Uanis(C26B)
Uanis(S1A) = Uanis(S1B)
Uanis(O2A) = Uanis(O2B)
5. Others
 1*[Sof(S1A)+Sof(O2A)+Sof(C26A)+Sof(H26A)+Sof(H26B)+Sof(H26C)]+1*[Sof(S1B)+
 Sof(O2B)+Sof(C26B)+Sof(H26D)+Sof(H26E)+Sof(H26F)]=0.5 with esd of 0.0001
 Sof(S1A)=Sof(O2A)=0.5*FVAR(2)
 Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(1)
 Sof(S1B)=Sof(O2B)=0.5*FVAR(3)
 Sof(C26B)=Sof(H26D)=Sof(H26E)=Sof(H26F)=FVAR(2)
6.a Riding coordinates:
 N3(H3), C8(H8), C9(H9), C12(H12)
6.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
6.c Me refined with riding coordinates:
 C26A(H26A,H26B,H26C), C26B(H26D,H26E,H26F)
6.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3A), C5(H5), C6(H6), C11(H11), C15(H15), C16(H16),
 C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 -0.250000 -0.250000 -0.06966(2) 0.0558(2) Uani 1 4 d S T P . .
Ru1 Ru -0.250000 -0.250000 0.29299(2) 0.0662(2) Uani 1 4 d S T P . .
Cl1 Cl -0.250000 -0.250000 0.35077(5) 0.0636(5) Uani 1 4 d S T P . .
Cl2 Cl -0.250000 -0.250000 0.23581(6) 0.0931(7) Uani 1 4 d S T P . .
O1 O -0.0955(2) -0.4033(3) 0.01537(9) 0.1108(14) Uani 1 1 d . . . . .
N1 N -0.1348(2) -0.2467(2) 0.29307(9) 0.0815(10) Uani 1 1 d . U . . .
N2 N -0.0076(3) -0.3688(3) 0.22689(13) 0.1156(14) Uani 1 1 d . U . . .
N3 N 0.0275(2) -0.4061(2) 0.00328(10) 0.0835(11) Uani 1 1 d . . . . .
H3 H 0.059413 -0.398454 -0.012254 0.100 Uiso 1 1 d R U . . .
N4 N -0.15154(19) -0.30419(18) -0.06823(8) 0.0599(8) Uani 1 1 d . . . . .
C1 C -0.0954(3) -0.2080(3) 0.31234(12) 0.0832(11) Uani 1 1 d . U . . .
H1 H -0.121406 -0.181632 0.328431 0.100 Uiso 1 1 calc R U . . .
C2 C -0.0202(3) -0.2007(3) 0.31225(13) 0.0873(12) Uani 1 1 d . U . . .
H2 H 0.004187 -0.168498 0.326801 0.105 Uiso 1 1 calc R U . . .
C3 C 0.0183(4) -0.2407(4) 0.29076(15) 0.0999(14) Uani 1 1 d . U . . .
H3A H 0.070846 -0.237541 0.290210 0.120 Uiso 1 1 calc R U . . .
C4 C -0.0174(3) -0.2850(4) 0.27010(14) 0.0955(12) Uani 1 1 d . U . . .
C5 C -0.0951(3) -0.2899(3) 0.27251(13) 0.0900(12) Uani 1 1 d . U . . .
H5 H -0.120689 -0.324437 0.259415 0.108 Uiso 1 1 calc R U . . .
C6 C 0.0224(4) -0.3264(4) 0.24541(15) 0.1080(15) Uani 1 1 d . U . . .
H6 H 0.074450 -0.319719 0.243750 0.130 Uiso 1 1 calc R U . . .
C7 C 0.0395(4) -0.4002(4) 0.20142(15) 0.1098(14) Uani 1 1 d . U . . .
C8 C 0.0297(5) -0.4712(4) 0.19274(15) 0.1174(16) Uani 1 1 d . U . . .
H8 H -0.004591 -0.501596 0.203901 0.141 Uiso 1 1 d R U . . .
C9 C 0.0711(4) -0.5009(4) 0.16817(15) 0.1096(15) Uani 1 1 d . U . . .
H9 H 0.064891 -0.551776 0.162805 0.131 Uiso 1 1 d R U . . .
C10 C 0.1201(4) -0.4583(3) 0.15139(13) 0.0962(12) Uani 1 1 d . U . . .
C11 C 0.1294(4) -0.3855(3) 0.16000(14) 0.1036(14) Uani 1 1 d . U . . .
H11 H 0.163418 -0.355268 0.148611 0.124 Uiso 1 1 calc R U . . .
C12 C 0.0894(4) -0.3557(4) 0.18520(15) 0.1090(15) Uani 1 1 d . U . . .
H12 H 0.096694 -0.306066 0.191998 0.131 Uiso 1 1 d R U . . .
C13 C 0.1612(4) -0.4880(3) 0.12225(12) 0.1033(16) Uani 1 1 d . U . . .
H13A H 0.212414 -0.468266 0.122270 0.124 Uiso 1 1 calc R U . . .
H13B H 0.164338 -0.542708 0.123774 0.124 Uiso 1 1 calc R U . . .
C14 C 0.1243(4) -0.4675(3) 0.09134(13) 0.0966(17) Uani 1 1 d . . . . .
C15 C 0.0488(4) -0.4582(4) 0.08850(14) 0.112(2) Uani 1 1 d . . . . .
H15 H 0.018836 -0.464752 0.106931 0.134 Uiso 1 1 calc R U . . .
C16 C 0.0144(4) -0.4398(4) 0.06000(14) 0.112(2) Uani 1 1 d . . . . .
H16 H -0.038015 -0.434816 0.059057 0.135 Uiso 1 1 calc R U . . .
C17 C 0.0568(3) -0.4287(3) 0.03298(12) 0.0860(15) Uani 1 1 d . . . . .
C18 C 0.1313(4) -0.4389(4) 0.03508(14) 0.113(2) Uani 1 1 d . . . . .
H18 H 0.161100 -0.432547 0.016608 0.135 Uiso 1 1 calc R U . . .
C19 C 0.1644(4) -0.4583(4) 0.06372(14) 0.114(2) Uani 1 1 d . . . . .
H19 H 0.216594 -0.465479 0.064293 0.137 Uiso 1 1 calc R U . . .
C20 C -0.0439(3) -0.3937(3) -0.00373(12) 0.0858(15) Uani 1 1 d . . . . .
C21 C -0.0616(3) -0.3655(3) -0.03625(11) 0.0752(12) Uani 1 1 d . . . . .
C22 C -0.0165(3) -0.3739(3) -0.06295(11) 0.0805(13) Uani 1 1 d . . . . .
H22 H 0.030362 -0.397619 -0.061270 0.097 Uiso 1 1 calc R U . . .
C23 C -0.0414(3) -0.3467(3) -0.09224(12) 0.0786(12) Uani 1 1 d . . . . .
H23 H -0.011695 -0.352151 -0.110809 0.094 Uiso 1 1 calc R U . . .
C24 C -0.1085(2) -0.3122(2) -0.09400(11) 0.0654(10) Uani 1 1 d . . . . .
H24 H -0.125032 -0.293519 -0.113941 0.078 Uiso 1 1 calc R U . . .
C25 C -0.1291(3) -0.3307(3) -0.04012(11) 0.0686(11) Uani 1 1 d . . . . .
H25 H -0.160785 -0.325467 -0.022153 0.082 Uiso 1 1 calc R U . . .
S1A S -0.250000 -0.250000 0.04166(8) 0.1347(14) Uani 0.168(5) 4 d DS T P A 1
O2A O -0.250000 -0.250000 0.00584(14) 0.0711(15) Uani 0.168(5) 4 d S T P A 1
C26A C -0.183(7) -0.303(7) 0.056(2) 0.142(8) Uani 0.084(3) 1 d D . P A 1
H26A H -0.184536 -0.302090 0.079630 0.212 Uiso 0.084(3) 1 calc R U P A 1
H26B H -0.190007 -0.354423 0.048900 0.212 Uiso 0.084(3) 1 calc R U P A 1
H26C H -0.134769 -0.285002 0.048900 0.212 Uiso 0.084(3) 1 calc R U P A 1
S1B S -0.250000 -0.250000 0.04166(8) 0.1347(14) Uani 0.832(5) 4 d DS T P B 2
O2B O -0.250000 -0.250000 0.00584(14) 0.0711(15) Uani 0.832(5) 4 d S T P B 2
C26B C -0.1640(11) -0.243(2) 0.0555(4) 0.142(8) Uani 0.416(3) 1 d D . P B 2
H26D H -0.164849 -0.243130 0.078830 0.212 Uiso 0.416(3) 1 calc R U P B 2
H26E H -0.134607 -0.285191 0.047845 0.212 Uiso 0.416(3) 1 calc R U P B 2
H26F H -0.141741 -0.196763 0.047845 0.212 Uiso 0.416(3) 1 calc R U 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 N4 2.028(3) . ?
Pd1 N4 2.028(3) 2_455 ?
Pd1 N4 2.028(3) 4_545 ?
Pd1 N4 2.028(3) 3_445 ?
Ru1 Cl1 2.423(2) . ?
Ru1 Cl2 2.397(3) . ?
Ru1 N1 2.079(4) 2_455 ?
Ru1 N1 2.079(4) 4_545 ?
Ru1 N1 2.079(4) 3_445 ?
Ru1 N1 2.079(4) . ?
O1 C20 1.239(6) . ?
N1 C1 1.283(6) . ?
N1 C5 1.366(7) . ?
N2 C6 1.216(8) . ?
N2 C7 1.477(8) . ?
N3 H3 0.8803 . ?
N3 C17 1.414(6) . ?
N3 C20 1.340(7) . ?
N4 C24 1.339(5) . ?
N4 C25 1.335(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.362(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.347(8) . ?
C3 H3A 0.9500 . ?
C3 C4 1.343(8) . ?
C4 C5 1.408(8) . ?
C4 C6 1.464(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.344(10) . ?
C7 C12 1.384(10) . ?
C8 H8 0.9498 . ?
C8 C9 1.381(9) . ?
C9 H9 0.9506 . ?
C9 C10 1.367(9) . ?
C10 C11 1.372(8) . ?
C10 C13 1.527(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(8) . ?
C12 H12 0.9495 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.503(8) . ?
C14 C15 1.377(9) . ?
C14 C19 1.376(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(8) . ?
C17 C18 1.358(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.490(7) . ?
C21 C22 1.392(6) . ?
C21 C25 1.380(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.396(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.363(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
S1A O2A 1.502(7) . ?
S1A C26A 1.66(2) 3_445 ?
S1A C26A 1.66(2) 4_545 ?
S1A C26A 1.66(2) 2_455 ?
S1A C26A 1.66(2) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
S1B O2B 1.502(7) . ?
S1B C26B 1.661(16) 3_445 ?
S1B C26B 1.661(16) 4_545 ?
S1B C26B 1.661(16) 2_455 ?
S1B C26B 1.661(16) . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 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
N4 Pd1 N4 89.951(6) . 2_455 ?
N4 Pd1 N4 176.61(19) 2_455 4_545 ?
N4 Pd1 N4 89.950(6) 4_545 3_445 ?
N4 Pd1 N4 89.950(6) 2_455 3_445 ?
N4 Pd1 N4 89.949(6) . 4_545 ?
N4 Pd1 N4 176.61(19) . 3_445 ?
Cl2 Ru1 Cl1 180.0 . . ?
N1 Ru1 Cl1 89.91(11) 4_545 . ?
N1 Ru1 Cl1 89.91(11) 2_455 . ?
N1 Ru1 Cl1 89.91(11) 3_445 . ?
N1 Ru1 Cl1 89.91(11) . . ?
N1 Ru1 Cl2 90.09(11) 4_545 . ?
N1 Ru1 Cl2 90.09(11) 2_455 . ?
N1 Ru1 Cl2 90.09(11) 3_445 . ?
N1 Ru1 Cl2 90.09(11) . . ?
N1 Ru1 N1 89.999(1) 2_455 . ?
N1 Ru1 N1 90.0 4_545 . ?
N1 Ru1 N1 179.8(2) 3_445 . ?
N1 Ru1 N1 90.000(1) 3_445 2_455 ?
N1 Ru1 N1 90.000(1) 4_545 3_445 ?
N1 Ru1 N1 179.8(2) 4_545 2_455 ?
C1 N1 Ru1 124.8(4) . . ?
C1 N1 C5 114.7(5) . . ?
C5 N1 Ru1 120.5(4) . . ?
C6 N2 C7 116.6(6) . . ?
C17 N3 H3 116.9 . . ?
C20 N3 H3 116.1 . . ?
C20 N3 C17 127.0(4) . . ?
C24 N4 Pd1 122.5(3) . . ?
C25 N4 Pd1 117.7(3) . . ?
C25 N4 C24 119.9(4) . . ?
N1 C1 H1 116.5 . . ?
N1 C1 C2 127.1(5) . . ?
C2 C1 H1 116.5 . . ?
C1 C2 H2 121.2 . . ?
C3 C2 C1 117.6(6) . . ?
C3 C2 H2 121.2 . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 C2 120.2(6) . . ?
C4 C3 H3A 119.9 . . ?
C3 C4 C5 117.9(6) . . ?
C3 C4 C6 121.7(6) . . ?
C5 C4 C6 120.4(6) . . ?
N1 C5 C4 122.1(5) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
N2 C6 C4 123.7(7) . . ?
N2 C6 H6 118.2 . . ?
C4 C6 H6 118.2 . . ?
C8 C7 N2 119.1(7) . . ?
C8 C7 C12 120.3(6) . . ?
C12 C7 N2 120.5(6) . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 120.1(7) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.0(6) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 118.8(6) . . ?
C9 C10 C13 121.9(6) . . ?
C11 C10 C13 119.2(6) . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.5(7) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 119.2(6) . . ?
C7 C12 H12 119.2 . . ?
C11 C12 H12 121.5 . . ?
C10 C13 H13A 109.0 . . ?
C10 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 C10 112.8(5) . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C15 C14 C13 122.9(5) . . ?
C19 C14 C13 121.4(6) . . ?
C19 C14 C15 115.7(5) . . ?
C14 C15 H15 118.5 . . ?
C14 C15 C16 123.1(6) . . ?
C16 C15 H15 118.5 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.5(6) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 N3 123.8(5) . . ?
C18 C17 N3 117.8(5) . . ?
C18 C17 C16 118.4(5) . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.1(6) . . ?
C19 C18 H18 119.4 . . ?
C14 C19 C18 122.1(6) . . ?
C14 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
O1 C20 N3 123.8(5) . . ?
O1 C20 C21 118.6(5) . . ?
N3 C20 C21 117.6(5) . . ?
C22 C21 C20 125.0(4) . . ?
C25 C21 C20 116.9(4) . . ?
C25 C21 C22 118.1(4) . . ?
C21 C22 H22 120.6 . . ?
C21 C22 C23 118.8(4) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.6(4) . . ?
C24 C23 H23 120.2 . . ?
N4 C24 C23 121.4(4) . . ?
N4 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
N4 C25 C21 122.3(4) . . ?
N4 C25 H25 118.9 . . ?
C21 C25 H25 118.9 . . ?
O2A S1A C26A 112(4) . 4_545 ?
O2A S1A C26A 112(4) . . ?
O2A S1A C26A 112(4) . 2_455 ?
O2A S1A C26A 112(4) . 3_445 ?
C26A S1A C26A 82(2) 2_455 3_445 ?
C26A S1A C26A 82(2) 4_545 3_445 ?
C26A S1A C26A 82(2) 2_455 . ?
C26A S1A C26A 82(2) 4_545 . ?
C26A S1A C26A 137(7) 2_455 4_545 ?
C26A S1A C26A 137(7) 3_445 . ?
S1A C26A H26A 109.5 . . ?
S1A C26A H26B 109.5 . . ?
S1A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
O2B S1B C26B 110.4(7) . . ?
O2B S1B C26B 110.4(7) . 4_545 ?
O2B S1B C26B 110.4(7) . 3_445 ?
C26B S1B C26B 83.0(5) 2_455 3_445 ?
C26B S1B C26B 83.0(5) 3_445 4_545 ?
C26B S1B C26B 139.2(15) 2_455 4_545 ?
C26B S1B C26B 139.2(15) . 3_445 ?
C26B S1B C26B 83.0(5) . 4_545 ?
S1B C26B H26D 109.5 . . ?
S1B C26B H26E 109.5 . . ?
S1B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?

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 N4 C24 C23 177.7(4) . . . . ?
Pd1 N4 C25 C21 -177.1(4) . . . . ?
Ru1 N1 C1 C2 -176.0(5) . . . . ?
Ru1 N1 C5 C4 174.9(4) . . . . ?
O1 C20 C21 C22 -158.4(6) . . . . ?
O1 C20 C21 C25 19.4(8) . . . . ?
N1 C1 C2 C3 -3.5(10) . . . . ?
N2 C7 C8 C9 177.5(6) . . . . ?
N2 C7 C12 C11 -175.8(6) . . . . ?
N3 C17 C18 C19 177.5(6) . . . . ?
N3 C20 C21 C22 22.7(8) . . . . ?
N3 C20 C21 C25 -159.6(5) . . . . ?
C1 N1 C5 C4 -7.6(8) . . . . ?
C1 C2 C3 C4 0.9(9) . . . . ?
C2 C3 C4 C5 -2.2(10) . . . . ?
C2 C3 C4 C6 176.8(6) . . . . ?
C3 C4 C5 N1 5.7(9) . . . . ?
C3 C4 C6 N2 177.7(7) . . . . ?
C5 N1 C1 C2 6.7(9) . . . . ?
C5 C4 C6 N2 -3.3(11) . . . . ?
C6 N2 C7 C8 141.7(7) . . . . ?
C6 N2 C7 C12 -42.7(9) . . . . ?
C6 C4 C5 N1 -173.3(5) . . . . ?
C7 N2 C6 C4 174.1(6) . . . . ?
C7 C8 C9 C10 -2.8(11) . . . . ?
C8 C7 C12 C11 -0.3(10) . . . . ?
C8 C9 C10 C11 2.0(10) . . . . ?
C8 C9 C10 C13 -174.4(6) . . . . ?
C9 C10 C11 C12 -0.3(9) . . . . ?
C9 C10 C13 C14 96.6(7) . . . . ?
C10 C11 C12 C7 -0.6(10) . . . . ?
C10 C13 C14 C15 -30.8(9) . . . . ?
C10 C13 C14 C19 150.5(7) . . . . ?
C11 C10 C13 C14 -79.7(8) . . . . ?
C12 C7 C8 C9 1.9(11) . . . . ?
C13 C10 C11 C12 176.2(6) . . . . ?
C13 C14 C15 C16 -179.6(6) . . . . ?
C13 C14 C19 C18 -179.5(7) . . . . ?
C14 C15 C16 C17 -1.1(11) . . . . ?
C15 C14 C19 C18 1.7(10) . . . . ?
C15 C16 C17 N3 -176.6(6) . . . . ?
C15 C16 C17 C18 2.2(10) . . . . ?
C16 C17 C18 C19 -1.4(10) . . . . ?
C17 N3 C20 O1 -2.6(9) . . . . ?
C17 N3 C20 C21 176.3(5) . . . . ?
C17 C18 C19 C14 -0.7(12) . . . . ?
C19 C14 C15 C16 -0.8(10) . . . . ?
C20 N3 C17 C16 -1.7(9) . . . . ?
C20 N3 C17 C18 179.5(6) . . . . ?
C20 C21 C22 C23 177.9(5) . . . . ?
C20 C21 C25 N4 -179.0(5) . . . . ?
C21 C22 C23 C24 0.6(8) . . . . ?
C22 C21 C25 N4 -1.1(7) . . . . ?
C22 C23 C24 N4 -0.4(8) . . . . ?
C24 N4 C25 C21 1.3(7) . . . . ?
C25 N4 C24 C23 -0.5(7) . . . . ?
C25 C21 C22 C23 0.1(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.778 -0.341 -0.838 4862.8 1510.6 '32 DMSO'

_smtbx_masks_void_probe_radius   1.5
_smtbx_masks_void_truncation_radius 1.2
_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
;
####################################################################### 
# 
# 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_hage128_05g
_database_code_depnum_ccdc_archive 'CCDC 2389022'
loop_
_audit_author_name
_audit_author_address
'Tilo Soehnel'
;University of Auckland
New Zealand
;
_audit_update_record             
;
2025-03-08 deposited with the CCDC.	2025-03-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_hage128_05g         
;
PROBLEM: Check Calcd Resid. Dens.  0.96Ang From Pt1             3.05 eA-3
RESPONSE: Less than 10% electron density with less than 1 A distance to platinum
;
# Added during the CSD deposition process: Saturday 08 March 2025 06:08 AM
# end Validation Reply Form

_audit_creation_date             2025-03-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.02.27 svn.r83f5de26 for OlexSys, GUI svn.r7172)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C100 H80 N16 O4 Pd Pt, C10 H6 O6 S2, C3 H7 N O, 2(B F4), 5[C3H7NO]'
_chemical_formula_sum            'C128 H128 B2 F8 N22 O16 Pd Pt S2'
_chemical_formula_weight         2769.75
_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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   15.47952(19)
_cell_length_b                   19.9749(3)
_cell_length_c                   21.2142(3)
_cell_angle_alpha                79.4685(11)
_cell_angle_beta                 84.6071(10)
_cell_angle_gamma                73.5233(11)
_cell_volume                     6177.96(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    98249
_cell_measurement_temperature    119.99(13)
_cell_measurement_theta_max      72.1810
_cell_measurement_theta_min      2.9520
_shelx_estimated_absorpt_T_max   0.814
_shelx_estimated_absorpt_T_min   0.480
_exptl_absorpt_coefficient_mu    4.301
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             2832
_exptl_crystal_recrystallization_method 'Dimethylsulfoxide and Ethyl acetate'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            191459
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.739
_diffrn_reflns_theta_min         3.735
_diffrn_ambient_temperature      119.99(13)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_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    -48.00  26.00   0.50    0.65    --  -46.98  46.00 -57.00  148
  2  ω    -39.00 -13.00   0.50    2.60    --  -90.25  46.00 -57.00   52
  3  ω    -68.00 -22.00   0.50    0.65    --  -46.98 -19.00-180.00   92
  4  ω    -72.00 -46.00   0.50    2.60    --  -74.00 -79.00 -77.14   52
  5  ω    -76.00 -50.00   0.50    2.60    --  -78.00 -78.00 -43.31   52
  6  ω    -72.00 -46.00   0.50    2.60    --  -74.00 -79.00  -7.90   52
  7  ω    -78.00 -50.00   0.50    2.60    --  -78.00 -78.00 -84.09   56
  8  ω    -76.00 -50.00   0.50    2.60    --  -78.00 -78.00-130.21   52
  9  ω    -77.00 -51.00   0.50    2.60    --  -78.00 -76.00-164.96   52
 10  ω    -90.00 -64.00   0.50    2.60    --  -90.25 -74.00 -57.38   52
 11  ω    -94.00 -63.00   0.50    2.60    --  -90.25 -78.00  -5.99   62
 12  ω    -88.00 -62.00   0.50    2.60    --  -90.00 -78.00  58.00   52
 13  ω    -81.00 -55.00   0.50    2.60    --  -82.00 -76.00  82.11   52
 14  ω    -76.00 -50.00   0.50    2.60    --  -78.00 -78.00 131.75   52
 15  ω    -81.00 -55.00   0.50    2.60    --  -82.00 -77.00 112.74   52
 16  ω    -99.00 -63.00   0.50    2.60    --  -90.25 -78.00 138.47   72
 17  ω    -93.00 -63.00   0.50    2.60    --  -90.25 -77.00 150.86   60
 18  ω    -88.00 -63.00   0.50    2.60    --  -90.25 -77.00 114.48   50
 19  ω    -89.00 -64.00   0.50    2.60    --  -90.25 -74.00  44.62   50
 20  ω    -93.00 -63.00   0.50    2.60    --  -90.25 -77.00 -30.00   60
 21  ω    -91.00 -62.00   0.50    2.60    --  -90.25 -80.00 -73.85   58
 22  ω   -104.00 -63.00   0.50    2.60    --  -90.25 -77.00-120.00   82
 23  ω   -111.00 -77.00   0.50    0.65    --  -46.98 -19.00-180.00   68
 24  ω   -124.00 -29.00   0.50    0.65    --  -46.98 -46.00 -44.70  190
 25  ω   -111.00 -24.00   0.50    0.65    --  -46.98 -19.00  30.00  174
 26  ω    -27.00  42.00   0.50    0.65    --   46.98 -46.00 153.00  138
 27  ω     20.00  52.00   0.50    2.60    --   97.33 -46.00 153.00   64
 28  ω     29.00  71.00   0.50    2.60    --   97.33 -61.00 150.00   84
 29  ω     20.00 101.00   0.50    2.60    --   97.33 -95.00 150.00  162
 30  ω     77.00 108.00   0.50    2.60    --   97.33-111.00  30.00   62
 31  ω     41.00  67.00   0.50    2.60    --   97.33-111.00  30.00   52
 32  ω     36.00 106.00   0.50    2.60    --   97.33 -95.00  30.00  140
 33  ω     37.00 109.00   0.50    2.60    --   97.33-111.00 -60.00  144
 34  ω     40.00  99.00   0.50    0.65    --   46.98-125.00-180.00  118
 35  ω     45.00 107.00   0.50    2.60    --   97.33-111.00-120.00  124
 36  ω     35.00  64.00   0.50    2.60    --   97.33 -61.00-180.00   58
 37  ω     32.00  98.00   0.50    2.60    --   97.33 -95.00-120.00  132
 38  ω     29.00  70.00   0.50    2.60    --   97.33 -61.00 -60.00   82
 39  ω     19.00 106.00   0.50    2.60    --   97.33 -95.00 -60.00  174
 40  ω     32.00 100.00   0.50    2.60    --   97.33 -77.00  30.00  136
 41  ω     23.00 109.00   0.50    2.60    --   97.33-111.00 150.00  172
 42  ω     28.00 120.00   0.50    0.65    --   46.98  46.00 -57.00  184
 43  ω    107.00 134.00   0.50    2.60    --   97.33  46.00 -57.00   54
 44  ω     85.00 111.00   0.50    0.65    --   62.00  77.00  36.38   52
 45  ω     72.00 121.00   0.50    2.60    --   97.33  77.00 120.00   98
 46  ω    107.00 134.00   0.50    0.65    --   66.00  80.00 171.32   54
 47  ω     63.00 126.00   0.50    2.60    --   97.33 178.00  90.00  126
 48  ω     43.00  68.00   0.50    0.65    --   70.00  80.00  70.19   50
 49  ω     38.00  65.00   0.50    0.65    --   66.00  80.00  55.91   54
 50  ω     35.00  67.00   0.50    0.65    --   62.00  80.00  -7.36   64
 51  ω     35.00  65.00   0.50    0.65    --   62.00  77.00  36.38   60
 52  ω     35.00  60.00   0.50    0.65    --   62.00  80.00 -32.98   50
 53  ω     46.00  72.00   0.50    2.60    --   74.00  80.00 -85.71   52
 54  ω     43.00  68.00   0.50    0.65    --   70.00  80.00-104.62   50
 55  ω     41.00  66.00   0.50    0.65    --   66.00  76.00-164.13   50
 56  ω     38.00  64.00   0.50    0.65    --   66.00  79.00-143.09   52
 57  ω     34.00  60.00   0.50    0.65    --   62.00  79.00 -98.65   52
 58  ω      8.00  33.00   0.50    0.65    --   42.00  92.00   1.63   50
 59  ω     16.00  41.00   0.50    0.65    --   50.00  92.00  20.13   50
 60  ω     17.00  42.00   0.50    0.65    --   50.00  90.00 -40.10   50
 61  ω     16.00  41.00   0.50    0.65    --   50.00  92.00-106.05   50
 62  ω     16.00  41.00   0.50    0.65    --   50.00  92.00-149.17   50
 63  ω    -13.00  12.00   0.50    0.65    --   26.00 102.00-129.29   50
 64  ω    -16.00  12.00   0.50    0.65    --   22.00 102.00 -25.74   56
 65  ω    -23.00   2.00   0.50    0.65    --   18.00 106.00  77.00   50
 66  ω      9.00  34.00   0.50    0.65    --   42.00  91.00 127.83   50
 67  ω     17.00  42.00   0.50    0.65    --   50.00  90.00 138.16   50
 68  ω     32.00  91.00   0.50    0.65    --   58.00  78.00 138.33  118
 69  ω     38.00  63.00   0.50    0.65    --   66.00  80.00 171.32   50
 70  ω     39.00  70.00   0.50    0.65    --   66.00  77.00 113.77   62
 71  ω     38.00  65.00   0.50    0.65    --   66.00  80.00 131.31   54
 72  ω     17.00  42.00   0.50    0.65    --   50.00  90.00  65.80   50
 73  ω    -57.00 -31.00   0.50    0.65    --   14.00 158.00 -84.74   52
 74  ω    -79.00 -53.00   0.50    2.60    --  -90.25 111.00  60.00   52
 75  ω   -125.00 -26.00   0.50    0.65    --  -46.98 -46.00 153.00  198
 76  ω   -108.00 -63.00   0.50    2.60    --  -90.25 -78.00 166.56   90
 77  ω   -131.00-105.00   0.50    2.60    --  -90.25 -46.00 153.00   52
 78  ω   -130.00 -62.00   0.50    2.60    --  -90.25 -80.00 106.46  136
 79  ω   -144.00-106.00   0.50    2.60    --  -90.25 -78.00 138.47   76
 80  ω   -146.00-109.00   0.50    2.60    --  -90.00 -78.00  58.00   74
 81  ω   -140.00 -62.00   0.50    2.60    --  -90.25 -80.00  42.80  156
 82  ω   -142.00 -93.00   0.50    2.60    --  -90.25 -74.00  44.62   98
 83  ω   -150.00 -63.00   0.50    2.60    --  -90.25 -77.00  86.73  174
 84  ω   -141.00-105.00   0.50    2.60    --  -90.25 -78.00  -5.99   72
 85  ω   -142.00 -98.00   0.50    2.60    --  -90.25 -77.00 -30.00   88
 86  ω   -153.00-119.00   0.50    2.60    --  -90.25 -74.00 -57.38   68
 87  ω   -157.00 -64.00   0.50    2.60    --  -90.25 -76.00  16.09  186
 88  ω   -144.00-101.00   0.50    2.60    --  -90.25 -77.00 150.86   86
 89  ω   -140.00 -63.00   0.50    2.60    --  -90.25 -77.00  78.29  154
 90  ω   -152.00 -62.00   0.50    2.60    --  -90.25 -79.00 -99.74  180
 91  ω   -143.00 -64.00   0.50    2.60    --  -90.25 -76.00-146.22  158
 92  ω   -156.00-118.00   0.50    2.60    --  -90.25 -77.00-120.00   76
 93  ω   -162.00-133.00   0.50    2.60    --  -90.25 -80.00 -73.85   58
 94  ω   -163.00 -62.00   0.50    2.60    --  -90.25 -79.00 -61.49  202
 95  ω   -164.00-133.00   0.50    2.60    --  -90.25 -80.00 106.46   62
 96  ω   -165.00-107.00   0.50    2.60    --  -90.25 -77.00 114.48  116
 97  ω   -157.00 -65.00   0.50    2.60    --  -90.25 -72.00   0.18  184
 98  ω   -164.00 -62.00   0.50    2.60    --  -90.25 -79.00-129.57  204
 99  ω   -166.00 -63.00   0.50    2.60    --  -90.25 -77.00-167.68  206
100  ω   -162.00 -63.00   0.50    2.60    --  -90.25 -77.00 -90.00  198
101  ω   -165.00 -63.00   0.50    2.60    --  -90.25 -77.00-180.00  204
102  ω   -166.00 -63.00   0.50    2.60    --  -90.25 -77.00 -44.16  206
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20221
_reflns_number_total             22345
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         3.094
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1390
_refine_ls_number_reflns         22345
_refine_ls_number_restraints     77
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.020
_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)+(0.0766P)²+14.3416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1371
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O7-C84 = O7A-C84A
 1.21 with sigma of 0.001
 N8-C80 = N8A-C80
 1.42 with sigma of 0.001
 C84-C85 \\sim C84A-C85
 with sigma of 0.02
 C84-N8 \\sim C84A-N8
 with sigma of 0.02
 N8-C84 \\sim N8A-C84A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim C82: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.01 within 2A
N4 \\sim C85 \\sim C86 \\sim C88 \\sim C89 \\sim C90: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.01 within 2A
Uanis(O7) = Uanis(O7A)
Uanis(C84) = Uanis(C84A)
Uanis(C85) = Uanis(C85A)
Uanis(C88) = Uanis(C88A)
Uanis(C89) = Uanis(C89A)
Uanis(C90) = Uanis(C90A)
Uanis(N4) = Uanis(N4A)
Uanis(N8) = Uanis(N8A)
Uanis(C86) = Uanis(C86A)
4. Others
 Sof(O7A)=Sof(N8A)=Sof(H8A)=Sof(C84A)=Sof(C85A)=Sof(C86A)=Sof(H86A)=Sof(N4A)=
 Sof(C88A)=Sof(H88A)=Sof(C89A)=Sof(H89A)=Sof(C90A)=Sof(H90A)=1-FVAR(1)
 Sof(O7)=Sof(N8)=Sof(H8)=Sof(C84)=Sof(C85)=Sof(C86)=Sof(H86)=Sof(N4)=Sof(C88)=
 Sof(H88)=Sof(C89)=Sof(H89)=Sof(C90)=Sof(H90)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C47(H47A,H47B), C76(H76A,H76B), C102(H10A,H10B)
5.b Aromatic/amide H refined with riding coordinates:
 N5(H5), N6(H6), N7(H7), C1(H1), C13(H13), C14(H14), C16(H16), C17(H17),
 C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29),
  C30(H30), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40),
 C42(H42), C43(H43), C45(H45), C46(H46), C49(H49), C50(H50), C52(H52), C53(H53),
  C54(H54), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C64(H64),
 C65(H65), C66(H66), C68(H68), C71(H71), C72(H72), C74(H74), C75(H75), C78(H78),
  C79(H79), C81(H81), C82(H82), N8(H8), C86(H86), C88(H88), C89(H89), C90(H90),
 N8A(H8A), C86A(H86A), C88A(H88A), C89A(H89A), C90A(H90A), C92(H92), C94(H94),
 C96(H96), C99(H99), C100(H100), C104(H104), C105(H105), C110(H110), C111(H111),
  C112(H112), C114(H114), C115(H115), C116(H116), C117(H117), C118(H118),
 C119(H119), C120(H120), C121(H121), C5(H5A), C6(H6A), C7(H7A), C9(H9),
 C10(H10), C11(H11), C32(H32)
5.c Fitted hexagon refined as free rotating group:
 C77(C78,C79,C80,C81,C82), C85(C86,N4,C88,C89,C90), C85A(C86A,N4A,C88A,C89A,
 C90A)
5.d Idealised Me refined as rotating group:
 C63(H63A,H63B,H63C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Pt1 Pt -0.24324(2) 0.23136(2) 0.70918(2) 0.03754(7) Uani 1 1 d . . . . .
Pd1 Pd 0.33566(2) 0.37206(2) 0.09580(2) 0.03108(8) Uani 1 1 d . . . . .
O7 O 0.2848(11) 0.0723(7) 0.0797(8) 0.112(3) Uani 0.418(6) 1 d D . P A 1
O7A O 0.3155(8) 0.0468(5) 0.1361(6) 0.112(3) Uani 0.582(6) 1 d D . P A 2
O8 O 0.0679(3) 0.6862(2) 0.1177(2) 0.0706(12) Uani 1 1 d . . . . .
O62 O -0.0723(2) 0.44183(18) -0.00211(14) 0.0440(7) Uani 1 1 d . . . . .
O122 O 0.3630(2) 0.3153(2) 0.35072(15) 0.0566(10) Uani 1 1 d . . . . .
N1 N 0.2381(2) 0.36920(18) 0.03860(16) 0.0339(7) Uani 1 1 d . . . . .
N2 N 0.2917(2) 0.47895(19) 0.08020(15) 0.0320(7) Uani 1 1 d . . . . .
N3 N 0.4241(2) 0.37526(19) 0.15964(16) 0.0347(7) Uani 1 1 d . . . . .
N5 N -0.0350(2) 0.4407(2) 0.09963(16) 0.0387(8) Uani 1 1 d . . . . .
H5 H 0.009428 0.424150 0.126125 0.046 Uiso 1 1 calc R U . . .
N6 N 0.0840(2) 0.5899(2) 0.19623(18) 0.0414(8) Uani 1 1 d . . . . .
H6 H 0.115654 0.545933 0.208233 0.050 Uiso 1 1 calc R U . . .
N7 N 0.5106(2) 0.28985(19) 0.37546(16) 0.0350(7) Uani 1 1 d . . . . .
H7 H 0.562837 0.296974 0.360713 0.042 Uiso 1 1 calc R U . . .
N9 N -0.4514(2) 0.41420(19) 0.45452(16) 0.0364(8) Uani 1 1 d . . . . .
N10 N -0.2552(2) 0.49564(18) 0.58325(16) 0.0350(7) Uani 1 1 d . . . . .
N11 N 0.1847(3) 0.1269(2) 0.76748(19) 0.0462(9) Uani 1 1 d . . . . .
N12 N -0.1622(4) 0.0080(3) 0.5122(3) 0.0749(14) Uani 1 1 d . . . . .
N13 N -0.3501(2) 0.2699(2) 0.65263(18) 0.0398(8) Uani 1 1 d . . . . .
N14 N -0.2673(2) 0.3290(2) 0.73010(16) 0.0383(8) Uani 1 1 d . . . . .
N15 N -0.1359(3) 0.1946(2) 0.76412(17) 0.0406(8) Uani 1 1 d . . . . .
N16 N -0.2264(2) 0.1346(2) 0.68613(18) 0.0427(9) Uani 1 1 d . . . . .
C1 C 0.3273(3) 0.5169(2) 0.03090(19) 0.0368(9) Uani 1 1 d . . . . .
H1 H 0.376931 0.492886 0.006131 0.044 Uiso 1 1 calc R U . . .
C12 C 0.5073(3) 0.2515(2) 0.43790(19) 0.0348(9) Uani 1 1 d . . . . .
C13 C 0.4278(3) 0.2502(2) 0.4741(2) 0.0414(10) Uani 1 1 d . . . . .
H13 H 0.371474 0.278405 0.457827 0.050 Uiso 1 1 calc R U . . .
C14 C 0.4308(3) 0.2079(3) 0.5336(2) 0.0481(11) Uani 1 1 d . . . . .
H14 H 0.376078 0.207899 0.557962 0.058 Uiso 1 1 calc R U . . .
C15 C 0.5115(3) 0.1656(3) 0.5589(2) 0.0436(10) Uani 1 1 d . . . . .
C16 C 0.5908(3) 0.1699(2) 0.5237(2) 0.0392(9) Uani 1 1 d . . . . .
H16 H 0.647160 0.143262 0.540903 0.047 Uiso 1 1 calc R U . . .
C17 C 0.5893(3) 0.2119(2) 0.4644(2) 0.0366(9) Uani 1 1 d . . . . .
H17 H 0.644367 0.214023 0.441369 0.044 Uiso 1 1 calc R U . . .
C18 C 0.5179(3) 0.1148(3) 0.6221(3) 0.0577(14) Uani 1 1 d . . . . .
H18A H 0.544774 0.066091 0.612981 0.069 Uiso 1 1 calc R U . . .
H18B H 0.560056 0.125037 0.648960 0.069 Uiso 1 1 calc R U . . .
C19 C 0.4306(3) 0.1165(3) 0.6608(2) 0.0502(12) Uani 1 1 d . . . . .
C20 C 0.4159(3) 0.1377(3) 0.7201(2) 0.0491(11) Uani 1 1 d . . . . .
H20 H 0.461637 0.151679 0.736847 0.059 Uiso 1 1 calc R U . . .
C21 C 0.3358(3) 0.1391(3) 0.7560(2) 0.0454(11) Uani 1 1 d . . . . .
H21 H 0.327815 0.152259 0.797376 0.054 Uiso 1 1 calc R U . . .
C22 C 0.2671(3) 0.1209(3) 0.7305(2) 0.0440(10) Uani 1 1 d . . . . .
C23 C 0.2822(3) 0.0978(3) 0.6718(2) 0.0495(11) Uani 1 1 d . . . . .
H23 H 0.236682 0.083832 0.654796 0.059 Uiso 1 1 calc R U . . .
C24 C 0.3633(4) 0.0952(3) 0.6380(2) 0.0548(13) Uani 1 1 d . . . . .
H24 H 0.373242 0.078310 0.598187 0.066 Uiso 1 1 calc R U . . .
C25 C 0.4111(3) 0.3467(2) 0.22130(19) 0.0359(9) Uani 1 1 d . . . . .
H25 H 0.363965 0.324229 0.232148 0.043 Uiso 1 1 calc R U . . .
C26 C 0.1121(3) 0.1547(3) 0.7378(2) 0.0436(10) Uani 1 1 d . . . . .
H26 H 0.115115 0.170895 0.692873 0.052 Uiso 1 1 calc R U . . .
C27 C 0.0234(3) 0.1620(3) 0.7722(2) 0.0432(10) Uani 1 1 d . . . . .
C28 C 0.0138(4) 0.1418(3) 0.8383(2) 0.0557(13) Uani 1 1 d . . . . .
H28 H 0.065336 0.123002 0.863627 0.067 Uiso 1 1 calc R U . . .
C29 C -0.0715(4) 0.1493(3) 0.8663(2) 0.0580(14) Uani 1 1 d . . . . .
H29 H -0.079463 0.136991 0.911441 0.070 Uiso 1 1 calc R U . . .
C30 C -0.1455(3) 0.1749(3) 0.8286(2) 0.0495(12) Uani 1 1 d . . . . .
H30 H -0.204212 0.178860 0.848005 0.059 Uiso 1 1 calc R U . . .
C33 C 0.4645(3) 0.3491(2) 0.26919(19) 0.0351(9) Uani 1 1 d . . . . .
C34 C -0.4334(3) 0.2662(3) 0.6741(2) 0.0422(10) Uani 1 1 d . . . . .
H34 H -0.441723 0.240950 0.715694 0.051 Uiso 1 1 calc R U . . .
C35 C -0.5070(3) 0.2985(3) 0.6369(2) 0.0467(11) Uani 1 1 d . . . . .
H35 H -0.565270 0.294704 0.652619 0.056 Uiso 1 1 calc R U . . .
C36 C -0.4960(3) 0.3360(2) 0.5769(2) 0.0406(10) Uani 1 1 d . . . . .
H36 H -0.546215 0.358624 0.550967 0.049 Uiso 1 1 calc R U . . .
C37 C -0.4098(3) 0.3404(2) 0.5550(2) 0.0363(9) Uani 1 1 d . . . . .
C38 C -0.3390(3) 0.3060(2) 0.5939(2) 0.0394(9) Uani 1 1 d . . . . .
H38 H -0.279931 0.307920 0.578569 0.047 Uiso 1 1 calc R U . . .
C39 C -0.3907(3) 0.3815(2) 0.4929(2) 0.0378(9) Uani 1 1 d . . . . .
H39 H -0.330492 0.383269 0.481445 0.045 Uiso 1 1 calc R U . . .
C40 C 0.5316(3) 0.3829(2) 0.2535(2) 0.0380(9) Uani 1 1 d . . . . .
H40 H 0.568670 0.385808 0.285627 0.046 Uiso 1 1 calc R U . . .
C41 C -0.4271(3) 0.4525(2) 0.39557(19) 0.0343(9) Uani 1 1 d . . . . .
C42 C -0.4934(3) 0.5073(2) 0.3648(2) 0.0384(9) Uani 1 1 d . . . . .
H42 H -0.553428 0.517212 0.382635 0.046 Uiso 1 1 calc R U . . .
C43 C -0.4734(3) 0.5476(2) 0.3083(2) 0.0387(9) Uani 1 1 d . . . . .
H43 H -0.519724 0.585694 0.288307 0.046 Uiso 1 1 calc R U . . .
C44 C -0.3864(3) 0.5338(2) 0.2799(2) 0.0385(9) Uani 1 1 d . . . . .
C45 C -0.3211(3) 0.4773(3) 0.3097(2) 0.0427(10) Uani 1 1 d . . . . .
H45 H -0.261747 0.466180 0.290795 0.051 Uiso 1 1 calc R U . . .
C46 C -0.3405(3) 0.4366(3) 0.3665(2) 0.0401(10) Uani 1 1 d . . . . .
H46 H -0.294607 0.397668 0.385854 0.048 Uiso 1 1 calc R U . . .
C47 C -0.3665(3) 0.5821(3) 0.2189(2) 0.0466(11) Uani 1 1 d . . . . .
H47A H -0.417275 0.593728 0.190115 0.056 Uiso 1 1 calc R U . . .
H47B H -0.362426 0.626936 0.230486 0.056 Uiso 1 1 calc R U . . .
C48 C -0.2802(3) 0.5495(3) 0.1832(2) 0.0426(10) Uani 1 1 d . . . . .
C49 C -0.2801(3) 0.5150(2) 0.1320(2) 0.0392(9) Uani 1 1 d . . . . .
H49 H -0.336111 0.516019 0.116487 0.047 Uiso 1 1 calc R U . . .
C50 C -0.2012(3) 0.4792(3) 0.1028(2) 0.0397(10) Uani 1 1 d . . . . .
H50 H -0.203013 0.455477 0.068235 0.048 Uiso 1 1 calc R U . . .
C51 C -0.1186(3) 0.4785(2) 0.12517(19) 0.0376(9) Uani 1 1 d . . . . .
C52 C -0.1170(3) 0.5141(3) 0.1750(2) 0.0426(10) Uani 1 1 d . . . . .
H52 H -0.061002 0.514651 0.189461 0.051 Uiso 1 1 calc R U . . .
C53 C -0.1965(3) 0.5488(3) 0.2037(2) 0.0471(11) Uani 1 1 d . . . . .
H53 H -0.194564 0.572686 0.238100 0.057 Uiso 1 1 calc R U . . .
C54 C 0.5443(3) 0.4126(3) 0.1903(2) 0.0410(10) Uani 1 1 d . . . . .
H54 H 0.590092 0.436285 0.178561 0.049 Uiso 1 1 calc R U . . .
C55 C -0.0160(3) 0.4274(2) 0.0389(2) 0.0366(9) Uani 1 1 d . . . . .
C56 C 0.0814(3) 0.3937(2) 0.02182(19) 0.0347(9) Uani 1 1 d . . . . .
C57 C 0.1020(3) 0.3650(3) -0.0343(2) 0.0428(10) Uani 1 1 d . . . . .
H57 H 0.055270 0.363847 -0.059729 0.051 Uiso 1 1 calc R U . . .
C58 C 0.1912(3) 0.3380(3) -0.0527(2) 0.0467(11) Uani 1 1 d . . . . .
H58 H 0.206775 0.317522 -0.090610 0.056 Uiso 1 1 calc R U . . .
C59 C 0.2571(3) 0.3413(2) -0.0154(2) 0.0389(9) Uani 1 1 d . . . . .
H59 H 0.318483 0.323105 -0.028489 0.047 Uiso 1 1 calc R U . . .
C60 C 0.4897(3) 0.4076(2) 0.1444(2) 0.0378(9) Uani 1 1 d . . . . .
H60 H 0.498954 0.427690 0.100971 0.045 Uiso 1 1 calc R U . . .
C61 C 0.1513(3) 0.3948(2) 0.05703(19) 0.0350(9) Uani 1 1 d . . . . .
H61 H 0.137607 0.414304 0.095579 0.042 Uiso 1 1 calc R U . . .
C62 C 0.4407(3) 0.3168(2) 0.33596(19) 0.0382(9) Uani 1 1 d . . . . .
C64 C -0.2633(4) 0.0880(3) 0.7233(3) 0.0624(15) Uani 1 1 d . . . . .
H64 H -0.292507 0.098963 0.763029 0.075 Uiso 1 1 calc R U . . .
C65 C -0.2606(5) 0.0251(3) 0.7060(3) 0.0688(17) Uani 1 1 d . . . . .
H65 H -0.286379 -0.007738 0.733964 0.083 Uiso 1 1 calc R U . . .
C66 C -0.2203(4) 0.0092(3) 0.6478(3) 0.0695(16) Uani 1 1 d . . . . .
H66 H -0.214161 -0.035516 0.635747 0.083 Uiso 1 1 calc R U . . .
C67 C -0.1874(4) 0.0638(3) 0.6055(3) 0.0658(15) Uani 1 1 d . . . . .
C68 C -0.1590(4) 0.0605(3) 0.5370(3) 0.0660(15) Uani 1 1 d . . . . .
H68 H -0.138275 0.097786 0.511713 0.079 Uiso 1 1 calc R U . . .
C70 C -0.1453(5) 0.0142(4) 0.4445(4) 0.0745(18) Uani 1 1 d . . . . .
C71 C -0.1884(5) 0.0757(4) 0.4043(3) 0.084(2) Uani 1 1 d . . . . .
H71 H -0.226366 0.115225 0.421473 0.101 Uiso 1 1 calc R U . . .
C72 C -0.1743(5) 0.0776(4) 0.3386(4) 0.088(2) Uani 1 1 d . . . . .
H72 H -0.208432 0.117806 0.311437 0.106 Uiso 1 1 calc R U . . .
C73 C -0.1165(5) 0.0272(4) 0.3108(4) 0.079(2) Uani 1 1 d . . . . .
C74 C -0.0719(5) -0.0345(4) 0.3559(4) 0.083(2) Uani 1 1 d . . . . .
H74 H -0.030895 -0.072785 0.338691 0.099 Uiso 1 1 calc R U . . .
C75 C -0.0846(4) -0.0414(4) 0.4206(5) 0.090(3) Uani 1 1 d . . . . .
H75 H -0.053156 -0.082490 0.448041 0.108 Uiso 1 1 calc R U . . .
C76 C -0.0939(5) 0.0340(4) 0.2401(4) 0.082(2) Uani 1 1 d . . . . .
H76A H -0.144988 0.068370 0.216868 0.099 Uiso 1 1 calc R U . . .
H76B H -0.085196 -0.012295 0.226375 0.099 Uiso 1 1 calc R U . . .
C77 C -0.0084(3) 0.0587(2) 0.2223(2) 0.0792(11) Uani 1 1 d G U . . .
C78 C 0.0540(3) 0.0286(2) 0.1769(2) 0.0828(11) Uani 1 1 d G U . . .
H78 H 0.044071 -0.007793 0.157657 0.099 Uiso 1 1 calc R U . . .
C79 C 0.1309(3) 0.0516(3) 0.1597(2) 0.0857(11) Uani 1 1 d G U . . .
H79 H 0.173599 0.031030 0.128672 0.103 Uiso 1 1 calc R U . . .
C80 C 0.1455(3) 0.1049(3) 0.1879(3) 0.0862(11) Uani 1 1 d DG U . . .
C81 C 0.0830(3) 0.1350(2) 0.2333(2) 0.0877(12) Uani 1 1 d G U . . .
H81 H 0.092951 0.171415 0.252607 0.105 Uiso 1 1 calc R U . . .
C82 C 0.0061(3) 0.1120(2) 0.2506(2) 0.0876(11) Uani 1 1 d G U . . .
H82 H -0.036578 0.132593 0.281592 0.105 Uiso 1 1 calc R U . . .
N8 N 0.2217(11) 0.1273(13) 0.1600(9) 0.069(3) Uani 0.418(6) 1 d D . P A 1
H8 H 0.227260 0.162111 0.177988 0.083 Uiso 0.418(6) 1 calc R U P A 1
C84 C 0.2877(13) 0.1124(8) 0.1153(7) 0.072(3) Uani 0.418(6) 1 d D . P A 1
C85 C 0.3462(6) 0.1547(7) 0.1089(5) 0.0573(12) Uani 0.418(6) 1 d G U P A 1
C86 C 0.3223(7) 0.2240(7) 0.1205(7) 0.0516(9) Uani 0.418(6) 1 d G U P A 1
H86 H 0.264479 0.243595 0.139137 0.062 Uiso 0.418(6) 1 calc R U P A 1
N4 N 0.3830(10) 0.2647(5) 0.1047(8) 0.0487(8) Uani 0.418(6) 1 d G U P A 1
C88 C 0.4677(9) 0.2361(5) 0.0774(6) 0.0560(11) Uani 0.418(6) 1 d G U P A 1
H88 H 0.509179 0.263906 0.066632 0.067 Uiso 0.418(6) 1 calc R U P A 1
C89 C 0.4916(6) 0.1667(5) 0.0659(5) 0.0609(12) Uani 0.418(6) 1 d G U P A 1
H89 H 0.549390 0.147156 0.047205 0.073 Uiso 0.418(6) 1 calc R U P A 1
C90 C 0.4308(7) 0.1260(5) 0.0816(5) 0.0617(12) Uani 0.418(6) 1 d G U P A 1
H90 H 0.447146 0.078624 0.073743 0.074 Uiso 0.418(6) 1 calc R U P A 1
N8A N 0.2191(8) 0.1352(9) 0.1802(6) 0.069(3) Uani 0.582(6) 1 d D . P A 2
H8A H 0.215525 0.172665 0.197708 0.083 Uiso 0.582(6) 1 calc R U P A 2
C84A C 0.2941(10) 0.1071(4) 0.1466(6) 0.072(3) Uani 0.582(6) 1 d D . P A 2
C85A C 0.3568(5) 0.1525(5) 0.1301(4) 0.0573(12) Uani 0.582(6) 1 d G . P A 2
C86A C 0.3244(5) 0.2257(5) 0.1242(5) 0.0516(9) Uani 0.582(6) 1 d G . P A 2
H86A H 0.262117 0.246910 0.132315 0.062 Uiso 0.582(6) 1 calc R U P A 2
N4A N 0.3832(7) 0.2678(3) 0.1065(6) 0.0487(8) Uani 0.582(6) 1 d G . P A 2
C88A C 0.4743(6) 0.2368(3) 0.0946(4) 0.0560(11) Uani 0.582(6) 1 d G . P A 2
H88A H 0.514514 0.265578 0.082498 0.067 Uiso 0.582(6) 1 calc R U P A 2
C89A C 0.5067(4) 0.1636(4) 0.1005(4) 0.0609(12) Uani 0.582(6) 1 d G . P A 2
H89A H 0.568977 0.142410 0.092411 0.073 Uiso 0.582(6) 1 calc R U P A 2
C90A C 0.4479(5) 0.1215(3) 0.1183(4) 0.0617(12) Uani 0.582(6) 1 d G . P A 2
H90A H 0.470009 0.071491 0.122276 0.074 Uiso 0.582(6) 1 calc R U P A 2
C92 C -0.1900(4) 0.1235(4) 0.6283(3) 0.0661(16) Uani 1 1 d . . . . .
H92 H -0.165197 0.158265 0.602434 0.079 Uiso 1 1 calc R U . . .
C94 C -0.2508(3) 0.3822(2) 0.68472(19) 0.0351(9) Uani 1 1 d . . . . .
H94 H -0.219876 0.370738 0.645628 0.042 Uiso 1 1 calc R U . . .
C95 C -0.2771(3) 0.4516(2) 0.69318(19) 0.0366(9) Uani 1 1 d . . . . .
C96 C -0.2666(3) 0.5085(2) 0.64026(19) 0.0348(9) Uani 1 1 d . . . . .
H96 H -0.268333 0.553981 0.648789 0.042 Uiso 1 1 calc R U . . .
C98 C -0.2434(3) 0.5501(2) 0.53194(19) 0.0324(8) Uani 1 1 d . . . . .
C99 C -0.2013(3) 0.6014(2) 0.5391(2) 0.0389(9) Uani 1 1 d . . . . .
H99 H -0.179715 0.601615 0.579436 0.047 Uiso 1 1 calc R U . . .
C100 C -0.1914(3) 0.6519(2) 0.4867(2) 0.0410(10) Uani 1 1 d . . . . .
H100 H -0.163286 0.686980 0.491758 0.049 Uiso 1 1 calc R U . . .
C101 C -0.2216(3) 0.6522(2) 0.4271(2) 0.0364(9) Uani 1 1 d . . . . .
C102 C -0.2055(3) 0.7055(2) 0.3699(2) 0.0437(10) Uani 1 1 d . . . . .
H10A H -0.190680 0.744611 0.385377 0.052 Uiso 1 1 calc R U . . .
H10B H -0.261851 0.725864 0.346359 0.052 Uiso 1 1 calc R U . . .
C103 C -0.1302(3) 0.6741(2) 0.3240(2) 0.0411(10) Uani 1 1 d . . . . .
C104 C -0.0492(3) 0.6270(3) 0.3464(2) 0.0505(12) Uani 1 1 d . . . . .
H104 H -0.041729 0.613734 0.391292 0.061 Uiso 1 1 calc R U . . .
C105 C 0.0200(3) 0.5995(3) 0.3043(2) 0.0499(12) Uani 1 1 d . . . . .
H105 H 0.073900 0.566597 0.320213 0.060 Uiso 1 1 calc R U . . .
C106 C 0.0101(3) 0.6205(2) 0.2379(2) 0.0400(10) Uani 1 1 d . . . . .
C108 C 0.1073(3) 0.6255(3) 0.1394(2) 0.0449(10) Uani 1 1 d . . . . .
C109 C 0.1862(3) 0.5857(2) 0.1027(2) 0.0386(9) Uani 1 1 d . . . . .
C110 C 0.2222(3) 0.5131(2) 0.11621(19) 0.0346(9) Uani 1 1 d . . . . .
H110 H 0.197534 0.486703 0.151569 0.042 Uiso 1 1 calc R U . . .
C111 C 0.2234(3) 0.6238(2) 0.0506(2) 0.0403(10) Uani 1 1 d . . . . .
H111 H 0.199263 0.673549 0.039872 0.048 Uiso 1 1 calc R U . . .
C112 C 0.2946(3) 0.5889(2) 0.0152(2) 0.0414(10) Uani 1 1 d . . . . .
H112 H 0.321103 0.614237 -0.019959 0.050 Uiso 1 1 calc R U . . .
C114 C -0.0688(3) 0.6676(3) 0.2154(2) 0.0434(10) Uani 1 1 d . . . . .
H114 H -0.075314 0.682723 0.170548 0.052 Uiso 1 1 calc R U . . .
C115 C -0.1387(3) 0.6928(2) 0.2579(2) 0.0425(10) Uani 1 1 d . . . . .
H115 H -0.193678 0.723544 0.241713 0.051 Uiso 1 1 calc R U . . .
C116 C -0.2623(3) 0.6009(2) 0.42065(19) 0.0357(9) Uani 1 1 d . . . . .
H116 H -0.283153 0.600521 0.380055 0.043 Uiso 1 1 calc R U . . .
C117 C -0.2734(3) 0.5496(2) 0.4726(2) 0.0352(9) Uani 1 1 d . . . . .
H117 H -0.301349 0.514443 0.467288 0.042 Uiso 1 1 calc R U . . .
C118 C -0.3194(3) 0.4682(3) 0.7521(2) 0.0392(9) Uani 1 1 d . . . . .
H118 H -0.336958 0.515622 0.759962 0.047 Uiso 1 1 calc R U . . .
C119 C -0.3348(3) 0.4137(3) 0.7986(2) 0.0412(10) Uani 1 1 d . . . . .
H119 H -0.363179 0.423539 0.838810 0.049 Uiso 1 1 calc R U . . .
C120 C -0.3093(3) 0.3463(2) 0.78638(19) 0.0371(9) Uani 1 1 d . . . . .
H120 H -0.321336 0.309748 0.818477 0.044 Uiso 1 1 calc R U . . .
C121 C -0.0519(3) 0.1895(2) 0.7369(2) 0.0379(9) Uani 1 1 d . . . . .
H121 H -0.045203 0.205292 0.692106 0.045 Uiso 1 1 calc R U . . .
S1 S -0.04993(8) 0.25984(6) 0.54219(5) 0.0426(2) Uani 1 1 d . . . . .
S2 S 0.14068(7) 0.37528(8) 0.24807(5) 0.0485(3) Uani 1 1 d . . . . .
O1 O 0.0316(2) 0.23237(19) 0.57756(15) 0.0525(8) Uani 1 1 d . . . . .
O2 O -0.0752(3) 0.2058(2) 0.51686(17) 0.0582(9) Uani 1 1 d . . . . .
O3 O -0.1240(2) 0.30206(19) 0.57700(16) 0.0529(8) Uani 1 1 d . . . . .
O4 O 0.2150(2) 0.3326(2) 0.21334(16) 0.0566(9) Uani 1 1 d . . . . .
O5 O 0.0570(2) 0.3938(3) 0.21528(16) 0.0689(12) Uani 1 1 d . . . . .
O6 O 0.1607(2) 0.4378(2) 0.26283(17) 0.0575(9) Uani 1 1 d . . . . .
C2 C -0.0263(3) 0.3197(2) 0.4727(2) 0.0378(9) Uani 1 1 d . . . . .
C3 C 0.0438(3) 0.2953(2) 0.4258(2) 0.0350(9) Uani 1 1 d . . . . .
C4 C 0.0546(3) 0.3448(2) 0.3691(2) 0.0376(9) Uani 1 1 d . . . . .
C5 C -0.0022(3) 0.4141(3) 0.3616(2) 0.0449(11) Uani 1 1 d . . . . .
H5A H 0.003598 0.446370 0.323578 0.054 Uiso 1 1 calc R U . . .
C6 C -0.0662(3) 0.4357(3) 0.4087(3) 0.0549(13) Uani 1 1 d . . . . .
H6A H -0.102431 0.483377 0.403955 0.066 Uiso 1 1 calc R U . . .
C7 C -0.0781(3) 0.3878(3) 0.4636(2) 0.0486(11) Uani 1 1 d . . . . .
H7A H -0.123418 0.403270 0.495290 0.058 Uiso 1 1 calc R U . . .
C8 C 0.1245(3) 0.3201(3) 0.3227(2) 0.0387(9) Uani 1 1 d . . . . .
C9 C 0.1806(3) 0.2525(3) 0.3332(2) 0.0473(11) Uani 1 1 d . . . . .
H9 H 0.227658 0.237688 0.302417 0.057 Uiso 1 1 calc R U . . .
C10 C 0.1692(3) 0.2057(3) 0.3885(2) 0.0500(11) Uani 1 1 d . . . . .
H10 H 0.208737 0.159168 0.395148 0.060 Uiso 1 1 calc R U . . .
C11 C 0.1016(3) 0.2258(2) 0.4336(2) 0.0415(10) Uani 1 1 d . . . . .
H11 H 0.093607 0.192556 0.470308 0.050 Uiso 1 1 calc R U . . .
O34 O 0.6958(2) 0.2655(2) 0.33464(18) 0.0589(9) Uani 1 1 d . . . . .
N17 N 0.8271(3) 0.2877(3) 0.2974(2) 0.0578(11) Uani 1 1 d . . . . .
C32 C 0.7445(3) 0.2853(3) 0.2916(2) 0.0494(12) Uani 1 1 d . . . . .
H32 H 0.720874 0.300247 0.250041 0.059 Uiso 1 1 calc R U . . .
C63 C 0.8780(5) 0.3178(4) 0.2446(4) 0.098(3) Uani 1 1 d . . . . .
H63A H 0.840718 0.335731 0.207122 0.147 Uiso 1 1 calc R U . . .
H63B H 0.932074 0.281284 0.234041 0.147 Uiso 1 1 calc R U . . .
H63C H 0.895890 0.356738 0.257011 0.147 Uiso 1 1 calc R U . . .
C31 C 0.8664(5) 0.2630(5) 0.3602(4) 0.096(3) Uani 1 1 d . . . B 1
H31A H 0.925318 0.228824 0.355978 0.145 Uiso 1 1 calc R U . B 1
H31B H 0.826410 0.240380 0.389619 0.145 Uiso 1 1 calc R U . B 1
H31C H 0.873910 0.303380 0.377265 0.145 Uiso 1 1 calc R U . B 1
F1 F 0.7705(4) 0.1957(3) 0.1731(3) 0.142(2) Uani 1 1 d . . . C 1
F2 F 0.6981(7) 0.2065(8) 0.0876(5) 0.288(7) Uani 1 1 d . . . C 1
F3 F 0.7157(5) 0.3032(4) 0.1224(3) 0.178(3) Uani 1 1 d . . . C 1
F4 F 0.6207(5) 0.2459(3) 0.1709(4) 0.155(2) Uani 1 1 d . . . C 1
B1 B 0.7055(9) 0.2354(6) 0.1353(5) 0.104(3) Uani 1 1 d . . . C 1
F5 F 0.40222(19) 0.67019(15) 0.07464(13) 0.0531(7) Uani 1 1 d . . . D 1
F6 F 0.5512(2) 0.6594(2) 0.06880(19) 0.0775(10) Uani 1 1 d . . . D 1
F7 F 0.4884(2) 0.6263(2) -0.00827(14) 0.0726(9) Uani 1 1 d . . . D 1
F8 F 0.50019(19) 0.56080(16) 0.09017(16) 0.0609(8) Uani 1 1 d . . . D 1
B2 B 0.4860(3) 0.6287(3) 0.0559(2) 0.0423(11) Uani 1 1 d . . . D 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
Pt1 N13 2.020(4) . ?
Pt1 N14 2.004(4) . ?
Pt1 N15 2.005(4) . ?
Pt1 N16 2.019(4) . ?
Pd1 N1 2.043(3) . ?
Pd1 N2 2.023(4) . ?
Pd1 N3 2.035(3) . ?
Pd1 N4 2.039(9) . ?
Pd1 N4A 1.979(6) . ?
O7 C84 1.2101(10) . ?
O7A C84A 1.2101(10) . ?
O8 C108 1.217(6) . ?
O62 C55 1.226(5) . ?
O122 C62 1.221(5) . ?
N1 C59 1.337(5) . ?
N1 C61 1.344(5) . ?
N2 C1 1.346(5) . ?
N2 C110 1.351(5) . ?
N3 C25 1.349(5) . ?
N3 C60 1.336(5) . ?
N5 H5 0.8800 . ?
N5 C51 1.414(6) . ?
N5 C55 1.352(5) . ?
N6 H6 0.8800 . ?
N6 C106 1.440(6) . ?
N6 C108 1.355(6) . ?
N7 H7 0.8800 . ?
N7 C12 1.408(5) . ?
N7 C62 1.355(5) . ?
N9 C39 1.254(5) . ?
N9 C41 1.420(5) . ?
N10 C96 1.268(5) . ?
N10 C98 1.429(5) . ?
N11 C22 1.420(6) . ?
N11 C26 1.271(6) . ?
N12 C68 1.271(8) . ?
N12 C70 1.423(9) . ?
N13 C34 1.344(6) . ?
N13 C38 1.344(6) . ?
N14 C94 1.362(5) . ?
N14 C120 1.358(5) . ?
N15 C30 1.358(6) . ?
N15 C121 1.356(6) . ?
N16 C64 1.328(6) . ?
N16 C92 1.330(7) . ?
C1 H1 0.9500 . ?
C1 C112 1.372(7) . ?
C12 C13 1.391(6) . ?
C12 C17 1.399(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(6) . ?
C15 C16 1.392(6) . ?
C15 C18 1.519(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.376(6) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.509(7) . ?
C19 C20 1.379(8) . ?
C19 C24 1.386(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.399(7) . ?
C22 C23 1.381(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(7) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C33 1.384(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.476(6) . ?
C27 C28 1.392(7) . ?
C27 C121 1.369(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.375(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(7) . ?
C30 H30 0.9500 . ?
C33 C40 1.378(6) . ?
C33 C62 1.504(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.376(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.391(6) . ?
C37 C38 1.374(6) . ?
C37 C39 1.473(6) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C40 C54 1.383(6) . ?
C41 C42 1.381(6) . ?
C41 C46 1.398(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.379(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.397(6) . ?
C44 C45 1.381(6) . ?
C44 C47 1.528(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.384(6) . ?
C46 H46 0.9500 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.509(6) . ?
C48 C49 1.388(6) . ?
C48 C53 1.400(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.381(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.401(6) . ?
C51 C52 1.384(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.376(7) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C54 C60 1.383(6) . ?
C55 C56 1.506(6) . ?
C56 C57 1.386(6) . ?
C56 C61 1.379(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.380(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.369(6) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C64 H64 0.9500 . ?
C64 C65 1.361(8) . ?
C65 H65 0.9500 . ?
C65 C66 1.380(9) . ?
C66 H66 0.9500 . ?
C66 C67 1.458(9) . ?
C67 C68 1.485(9) . ?
C67 C92 1.357(8) . ?
C68 H68 0.9500 . ?
C70 C71 1.393(10) . ?
C70 C75 1.378(8) . ?
C71 H71 0.9500 . ?
C71 C72 1.387(10) . ?
C72 H72 0.9500 . ?
C72 C73 1.330(9) . ?
C73 C74 1.457(11) . ?
C73 C76 1.497(10) . ?
C74 H74 0.9500 . ?
C74 C75 1.355(11) . ?
C75 H75 0.9500 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.532(7) . ?
C77 C78 1.3900 . ?
C77 C82 1.3900 . ?
C78 H78 0.9500 . ?
C78 C79 1.3900 . ?
C79 H79 0.9500 . ?
C79 C80 1.3900 . ?
C80 C81 1.3900 . ?
C80 N8 1.4197(10) . ?
C80 N8A 1.4195(10) . ?
C81 H81 0.9500 . ?
C81 C82 1.3900 . ?
C82 H82 0.9500 . ?
N8 H8 0.8800 . ?
N8 C84 1.334(15) . ?
C84 C85 1.39(2) . ?
C85 C86 1.3900 . ?
C85 C90 1.3900 . ?
C86 H86 0.9500 . ?
C86 N4 1.3900 . ?
N4 C88 1.3900 . ?
C88 H88 0.9500 . ?
C88 C89 1.3900 . ?
C89 H89 0.9500 . ?
C89 C90 1.3900 . ?
C90 H90 0.9500 . ?
N8A H8A 0.8800 . ?
N8A C84A 1.340(13) . ?
C84A C85A 1.485(15) . ?
C85A C86A 1.3900 . ?
C85A C90A 1.3900 . ?
C86A H86A 0.9500 . ?
C86A N4A 1.3900 . ?
N4A C88A 1.3900 . ?
C88A H88A 0.9500 . ?
C88A C89A 1.3900 . ?
C89A H89A 0.9500 . ?
C89A C90A 1.3900 . ?
C90A H90A 0.9500 . ?
C92 H92 0.9500 . ?
C94 H94 0.9500 . ?
C94 C95 1.370(6) . ?
C95 C96 1.478(6) . ?
C95 C118 1.405(6) . ?
C96 H96 0.9500 . ?
C98 C99 1.397(6) . ?
C98 C117 1.384(6) . ?
C99 H99 0.9500 . ?
C99 C100 1.386(6) . ?
C100 H100 0.9500 . ?
C100 C101 1.387(6) . ?
C101 C102 1.515(6) . ?
C101 C116 1.376(6) . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C102 C103 1.515(6) . ?
C103 C104 1.400(7) . ?
C103 C115 1.392(6) . ?
C104 H104 0.9500 . ?
C104 C105 1.383(7) . ?
C105 H105 0.9500 . ?
C105 C106 1.404(7) . ?
C106 C114 1.378(7) . ?
C108 C109 1.492(6) . ?
C109 C110 1.384(6) . ?
C109 C111 1.398(6) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C111 C112 1.366(7) . ?
C112 H112 0.9500 . ?
C114 H114 0.9500 . ?
C114 C115 1.382(6) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C116 C117 1.396(6) . ?
C117 H117 0.9500 . ?
C118 H118 0.9500 . ?
C118 C119 1.387(6) . ?
C119 H119 0.9500 . ?
C119 C120 1.357(7) . ?
C120 H120 0.9500 . ?
C121 H121 0.9500 . ?
S1 O1 1.446(4) . ?
S1 O2 1.449(4) . ?
S1 O3 1.446(3) . ?
S1 C2 1.800(5) . ?
S2 O4 1.451(4) . ?
S2 O5 1.450(3) . ?
S2 O6 1.461(4) . ?
S2 C8 1.798(4) . ?
C2 C3 1.441(6) . ?
C2 C7 1.359(7) . ?
C3 C4 1.441(6) . ?
C3 C11 1.413(6) . ?
C4 C5 1.402(6) . ?
C4 C8 1.434(6) . ?
C5 H5A 0.9500 . ?
C5 C6 1.379(7) . ?
C6 H6A 0.9500 . ?
C6 C7 1.400(7) . ?
C7 H7A 0.9500 . ?
C8 C9 1.373(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.372(7) . ?
C11 H11 0.9500 . ?
O34 C32 1.211(6) . ?
N17 C32 1.311(6) . ?
N17 C63 1.447(8) . ?
N17 C31 1.461(8) . ?
C32 H32 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
F1 B1 1.324(11) . ?
F2 B1 1.282(13) . ?
F3 B1 1.382(14) . ?
F4 B1 1.433(14) . ?
F5 B2 1.393(6) . ?
F6 B2 1.391(6) . ?
F7 B2 1.367(6) . ?
F8 B2 1.384(6) . ?

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
N14 Pt1 N13 87.23(15) . . ?
N14 Pt1 N15 92.16(15) . . ?
N14 Pt1 N16 176.61(14) . . ?
N15 Pt1 N13 178.74(14) . . ?
N15 Pt1 N16 91.11(15) . . ?
N16 Pt1 N13 89.52(15) . . ?
N2 Pd1 N1 89.18(13) . . ?
N2 Pd1 N3 90.44(13) . . ?
N2 Pd1 N4 175.9(4) . . ?
N3 Pd1 N1 174.70(13) . . ?
N3 Pd1 N4 91.5(5) . . ?
N4 Pd1 N1 89.2(5) . . ?
N4A Pd1 N1 90.6(4) . . ?
N4A Pd1 N2 176.7(3) . . ?
N4A Pd1 N3 90.1(4) . . ?
C59 N1 Pd1 122.8(3) . . ?
C59 N1 C61 118.7(4) . . ?
C61 N1 Pd1 118.5(3) . . ?
C1 N2 Pd1 120.2(3) . . ?
C1 N2 C110 118.9(4) . . ?
C110 N2 Pd1 120.7(3) . . ?
C25 N3 Pd1 117.1(3) . . ?
C60 N3 Pd1 123.6(3) . . ?
C60 N3 C25 119.2(4) . . ?
C51 N5 H5 116.5 . . ?
C55 N5 H5 116.5 . . ?
C55 N5 C51 127.0(3) . . ?
C106 N6 H6 118.4 . . ?
C108 N6 H6 118.4 . . ?
C108 N6 C106 123.3(4) . . ?
C12 N7 H7 117.0 . . ?
C62 N7 H7 117.0 . . ?
C62 N7 C12 126.1(4) . . ?
C39 N9 C41 118.4(4) . . ?
C96 N10 C98 119.1(4) . . ?
C26 N11 C22 117.1(4) . . ?
C68 N12 C70 115.9(6) . . ?
C34 N13 Pt1 122.0(3) . . ?
C34 N13 C38 118.9(4) . . ?
C38 N13 Pt1 118.8(3) . . ?
C94 N14 Pt1 120.1(3) . . ?
C120 N14 Pt1 121.8(3) . . ?
C120 N14 C94 117.8(4) . . ?
C30 N15 Pt1 121.2(3) . . ?
C121 N15 Pt1 119.8(3) . . ?
C121 N15 C30 119.0(4) . . ?
C64 N16 Pt1 120.5(3) . . ?
C64 N16 C92 121.1(5) . . ?
C92 N16 Pt1 117.7(4) . . ?
N2 C1 H1 118.8 . . ?
N2 C1 C112 122.3(4) . . ?
C112 C1 H1 118.8 . . ?
C13 C12 N7 124.0(4) . . ?
C13 C12 C17 118.6(4) . . ?
C17 C12 N7 117.4(4) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.9(4) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C16 117.6(4) . . ?
C14 C15 C18 123.9(4) . . ?
C16 C15 C18 118.5(4) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.3(4) . . ?
C17 C16 H16 119.3 . . ?
C12 C17 H17 119.8 . . ?
C16 C17 C12 120.5(4) . . ?
C16 C17 H17 119.8 . . ?
C15 C18 H18A 108.2 . . ?
C15 C18 H18B 108.2 . . ?
H18A C18 H18B 107.4 . . ?
C19 C18 C15 116.2(4) . . ?
C19 C18 H18A 108.2 . . ?
C19 C18 H18B 108.2 . . ?
C20 C19 C18 121.4(5) . . ?
C20 C19 C24 117.9(4) . . ?
C24 C19 C18 120.7(5) . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.6(5) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.3(5) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 N11 117.2(4) . . ?
C23 C22 N11 123.5(4) . . ?
C23 C22 C21 119.3(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.1(5) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 119.2 . . ?
C23 C24 C19 121.6(5) . . ?
C23 C24 H24 119.2 . . ?
N3 C25 H25 119.1 . . ?
N3 C25 C33 121.9(4) . . ?
C33 C25 H25 119.1 . . ?
N11 C26 H26 119.6 . . ?
N11 C26 C27 120.8(4) . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 122.8(4) . . ?
C121 C27 C26 117.8(4) . . ?
C121 C27 C28 119.4(4) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 C27 118.9(5) . . ?
C29 C28 H28 120.6 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(5) . . ?
C30 C29 H29 120.1 . . ?
N15 C30 C29 121.1(4) . . ?
N15 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C25 C33 C62 116.1(4) . . ?
C40 C33 C25 118.9(4) . . ?
C40 C33 C62 124.9(4) . . ?
N13 C34 H34 119.4 . . ?
N13 C34 C35 121.3(4) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.9(4) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 120.6 . . ?
C35 C36 C37 118.8(4) . . ?
C37 C36 H36 120.6 . . ?
C36 C37 C39 123.4(4) . . ?
C38 C37 C36 118.5(4) . . ?
C38 C37 C39 118.1(4) . . ?
N13 C38 C37 122.6(4) . . ?
N13 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
N9 C39 C37 122.1(4) . . ?
N9 C39 H39 119.0 . . ?
C37 C39 H39 119.0 . . ?
C33 C40 H40 120.5 . . ?
C33 C40 C54 119.0(4) . . ?
C54 C40 H40 120.5 . . ?
C42 C41 N9 117.9(4) . . ?
C42 C41 C46 118.5(4) . . ?
C46 C41 N9 123.6(4) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.6(4) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 119.3 . . ?
C42 C43 C44 121.4(4) . . ?
C44 C43 H43 119.3 . . ?
C43 C44 C47 119.5(4) . . ?
C45 C44 C43 117.6(4) . . ?
C45 C44 C47 122.8(4) . . ?
C44 C45 H45 119.3 . . ?
C44 C45 C46 121.4(4) . . ?
C46 C45 H45 119.3 . . ?
C41 C46 H46 119.8 . . ?
C45 C46 C41 120.4(4) . . ?
C45 C46 H46 119.8 . . ?
C44 C47 H47A 109.0 . . ?
C44 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
C48 C47 C44 113.1(4) . . ?
C48 C47 H47A 109.0 . . ?
C48 C47 H47B 109.0 . . ?
C49 C48 C47 121.7(4) . . ?
C49 C48 C53 117.4(4) . . ?
C53 C48 C47 120.7(4) . . ?
C48 C49 H49 118.9 . . ?
C50 C49 C48 122.3(4) . . ?
C50 C49 H49 118.9 . . ?
C49 C50 H50 120.6 . . ?
C49 C50 C51 118.8(4) . . ?
C51 C50 H50 120.6 . . ?
C50 C51 N5 122.3(4) . . ?
C52 C51 N5 117.7(4) . . ?
C52 C51 C50 119.9(4) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.1(4) . . ?
C53 C52 H52 120.0 . . ?
C48 C53 H53 119.3 . . ?
C52 C53 C48 121.4(4) . . ?
C52 C53 H53 119.3 . . ?
C40 C54 H54 120.3 . . ?
C60 C54 C40 119.5(4) . . ?
C60 C54 H54 120.3 . . ?
O62 C55 N5 124.3(4) . . ?
O62 C55 C56 119.5(4) . . ?
N5 C55 C56 116.3(3) . . ?
C57 C56 C55 118.5(4) . . ?
C61 C56 C55 122.8(4) . . ?
C61 C56 C57 118.5(4) . . ?
C56 C57 H57 120.4 . . ?
C58 C57 C56 119.2(4) . . ?
C58 C57 H57 120.4 . . ?
C57 C58 H58 120.5 . . ?
C59 C58 C57 119.1(4) . . ?
C59 C58 H58 120.5 . . ?
N1 C59 C58 122.3(4) . . ?
N1 C59 H59 118.8 . . ?
C58 C59 H59 118.8 . . ?
N3 C60 C54 121.6(4) . . ?
N3 C60 H60 119.2 . . ?
C54 C60 H60 119.2 . . ?
N1 C61 C56 122.2(4) . . ?
N1 C61 H61 118.9 . . ?
C56 C61 H61 118.9 . . ?
O122 C62 N7 124.8(4) . . ?
O122 C62 C33 119.8(4) . . ?
N7 C62 C33 115.3(4) . . ?
N16 C64 H64 119.1 . . ?
N16 C64 C65 121.9(5) . . ?
C65 C64 H64 119.1 . . ?
C64 C65 H65 120.1 . . ?
C64 C65 C66 119.7(6) . . ?
C66 C65 H65 120.1 . . ?
C65 C66 H66 121.4 . . ?
C65 C66 C67 117.3(5) . . ?
C67 C66 H66 121.4 . . ?
C66 C67 C68 123.6(6) . . ?
C92 C67 C66 118.1(6) . . ?
C92 C67 C68 118.0(6) . . ?
N12 C68 C67 120.3(6) . . ?
N12 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C71 C70 N12 120.2(6) . . ?
C75 C70 N12 118.3(7) . . ?
C75 C70 C71 121.5(7) . . ?
C70 C71 H71 120.9 . . ?
C72 C71 C70 118.1(6) . . ?
C72 C71 H71 120.9 . . ?
C71 C72 H72 117.6 . . ?
C73 C72 C71 124.7(8) . . ?
C73 C72 H72 117.6 . . ?
C72 C73 C74 113.8(7) . . ?
C72 C73 C76 123.9(8) . . ?
C74 C73 C76 122.2(7) . . ?
C73 C74 H74 117.6 . . ?
C75 C74 C73 124.8(7) . . ?
C75 C74 H74 117.6 . . ?
C70 C75 H75 121.6 . . ?
C74 C75 C70 116.7(8) . . ?
C74 C75 H75 121.6 . . ?
C73 C76 H76A 109.3 . . ?
C73 C76 H76B 109.3 . . ?
C73 C76 C77 111.8(6) . . ?
H76A C76 H76B 107.9 . . ?
C77 C76 H76A 109.3 . . ?
C77 C76 H76B 109.3 . . ?
C78 C77 C76 119.7(4) . . ?
C78 C77 C82 120.0 . . ?
C82 C77 C76 120.3(4) . . ?
C77 C78 H78 120.0 . . ?
C77 C78 C79 120.0 . . ?
C79 C78 H78 120.0 . . ?
C78 C79 H79 120.0 . . ?
C80 C79 C78 120.0 . . ?
C80 C79 H79 120.0 . . ?
C79 C80 C81 120.0 . . ?
C79 C80 N8 112.6(8) . . ?
C79 C80 N8A 130.5(6) . . ?
C81 C80 N8 127.0(8) . . ?
C81 C80 N8A 109.5(6) . . ?
C80 C81 H81 120.0 . . ?
C82 C81 C80 120.0 . . ?
C82 C81 H81 120.0 . . ?
C77 C82 H82 120.0 . . ?
C81 C82 C77 120.0 . . ?
C81 C82 H82 120.0 . . ?
C80 N8 H8 109.8 . . ?
C84 N8 C80 140.3(16) . . ?
C84 N8 H8 109.8 . . ?
O7 C84 N8 119.4(18) . . ?
O7 C84 C85 126.3(16) . . ?
N8 C84 C85 113.6(11) . . ?
C84 C85 C86 124.7(10) . . ?
C84 C85 C90 114.8(10) . . ?
C86 C85 C90 120.0 . . ?
C85 C86 H86 120.0 . . ?
C85 C86 N4 120.0 . . ?
N4 C86 H86 120.0 . . ?
C86 N4 Pd1 118.8(8) . . ?
C86 N4 C88 120.0 . . ?
C88 N4 Pd1 118.5(8) . . ?
N4 C88 H88 120.0 . . ?
N4 C88 C89 120.0 . . ?
C89 C88 H88 120.0 . . ?
C88 C89 H89 120.0 . . ?
C88 C89 C90 120.0 . . ?
C90 C89 H89 120.0 . . ?
C85 C90 H90 120.0 . . ?
C89 C90 C85 120.0 . . ?
C89 C90 H90 120.0 . . ?
C80 N8A H8A 119.8 . . ?
C84A N8A C80 120.4(11) . . ?
C84A N8A H8A 119.8 . . ?
O7A C84A N8A 123.9(14) . . ?
O7A C84A C85A 121.2(11) . . ?
N8A C84A C85A 114.4(7) . . ?
C86A C85A C84A 120.5(7) . . ?
C86A C85A C90A 120.0 . . ?
C90A C85A C84A 119.4(7) . . ?
C85A C86A H86A 120.0 . . ?
C85A C86A N4A 120.0 . . ?
N4A C86A H86A 120.0 . . ?
C86A N4A Pd1 119.6(5) . . ?
C88A N4A Pd1 120.4(5) . . ?
C88A N4A C86A 120.0 . . ?
N4A C88A H88A 120.0 . . ?
C89A C88A N4A 120.0 . . ?
C89A C88A H88A 120.0 . . ?
C88A C89A H89A 120.0 . . ?
C88A C89A C90A 120.0 . . ?
C90A C89A H89A 120.0 . . ?
C85A C90A H90A 120.0 . . ?
C89A C90A C85A 120.0 . . ?
C89A C90A H90A 120.0 . . ?
N16 C92 C67 121.6(6) . . ?
N16 C92 H92 119.2 . . ?
C67 C92 H92 119.2 . . ?
N14 C94 H94 118.7 . . ?
N14 C94 C95 122.6(4) . . ?
C95 C94 H94 118.7 . . ?
C94 C95 C96 120.9(4) . . ?
C94 C95 C118 118.6(4) . . ?
C118 C95 C96 120.4(4) . . ?
N10 C96 C95 118.8(4) . . ?
N10 C96 H96 120.6 . . ?
C95 C96 H96 120.6 . . ?
C99 C98 N10 122.9(4) . . ?
C117 C98 N10 117.3(4) . . ?
C117 C98 C99 119.7(4) . . ?
C98 C99 H99 120.3 . . ?
C100 C99 C98 119.4(4) . . ?
C100 C99 H99 120.3 . . ?
C99 C100 H100 119.3 . . ?
C99 C100 C101 121.4(4) . . ?
C101 C100 H100 119.3 . . ?
C100 C101 C102 120.3(4) . . ?
C116 C101 C100 118.6(4) . . ?
C116 C101 C102 121.0(4) . . ?
C101 C102 H10A 108.9 . . ?
C101 C102 H10B 108.9 . . ?
C101 C102 C103 113.2(4) . . ?
H10A C102 H10B 107.8 . . ?
C103 C102 H10A 108.9 . . ?
C103 C102 H10B 108.9 . . ?
C104 C103 C102 121.4(4) . . ?
C115 C103 C102 120.7(4) . . ?
C115 C103 C104 117.9(4) . . ?
C103 C104 H104 119.4 . . ?
C105 C104 C103 121.2(4) . . ?
C105 C104 H104 119.4 . . ?
C104 C105 H105 120.2 . . ?
C104 C105 C106 119.6(4) . . ?
C106 C105 H105 120.2 . . ?
C105 C106 N6 117.3(4) . . ?
C114 C106 N6 123.1(4) . . ?
C114 C106 C105 119.6(4) . . ?
O8 C108 N6 124.1(4) . . ?
O8 C108 C109 119.9(4) . . ?
N6 C108 C109 116.0(4) . . ?
C110 C109 C108 123.5(4) . . ?
C110 C109 C111 118.5(4) . . ?
C111 C109 C108 117.9(4) . . ?
N2 C110 C109 121.5(4) . . ?
N2 C110 H110 119.3 . . ?
C109 C110 H110 119.3 . . ?
C109 C111 H111 120.2 . . ?
C112 C111 C109 119.6(4) . . ?
C112 C111 H111 120.2 . . ?
C1 C112 H112 120.4 . . ?
C111 C112 C1 119.2(4) . . ?
C111 C112 H112 120.4 . . ?
C106 C114 H114 119.9 . . ?
C106 C114 C115 120.2(4) . . ?
C115 C114 H114 119.9 . . ?
C103 C115 H115 119.2 . . ?
C114 C115 C103 121.5(4) . . ?
C114 C115 H115 119.2 . . ?
C101 C116 H116 119.4 . . ?
C101 C116 C117 121.2(4) . . ?
C117 C116 H116 119.4 . . ?
C98 C117 C116 119.6(4) . . ?
C98 C117 H117 120.2 . . ?
C116 C117 H117 120.2 . . ?
C95 C118 H118 120.7 . . ?
C119 C118 C95 118.5(4) . . ?
C119 C118 H118 120.7 . . ?
C118 C119 H119 120.1 . . ?
C120 C119 C118 119.9(4) . . ?
C120 C119 H119 120.1 . . ?
N14 C120 H120 118.7 . . ?
C119 C120 N14 122.6(4) . . ?
C119 C120 H120 118.7 . . ?
N15 C121 C27 121.6(4) . . ?
N15 C121 H121 119.2 . . ?
C27 C121 H121 119.2 . . ?
O1 S1 O2 112.9(2) . . ?
O1 S1 C2 107.1(2) . . ?
O2 S1 C2 105.0(2) . . ?
O3 S1 O1 113.3(2) . . ?
O3 S1 O2 112.4(2) . . ?
O3 S1 C2 105.2(2) . . ?
O4 S2 O6 112.5(2) . . ?
O4 S2 C8 106.1(2) . . ?
O5 S2 O4 111.9(2) . . ?
O5 S2 O6 111.6(3) . . ?
O5 S2 C8 106.4(2) . . ?
O6 S2 C8 107.9(2) . . ?
C3 C2 S1 120.8(3) . . ?
C7 C2 S1 118.9(3) . . ?
C7 C2 C3 120.3(4) . . ?
C2 C3 C4 117.7(4) . . ?
C11 C3 C2 122.9(4) . . ?
C11 C3 C4 119.4(4) . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 C8 123.2(4) . . ?
C8 C4 C3 117.3(4) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 C4 120.7(4) . . ?
C6 C5 H5A 119.7 . . ?
C5 C6 H6A 119.9 . . ?
C5 C6 C7 120.2(4) . . ?
C7 C6 H6A 119.9 . . ?
C2 C7 C6 121.5(4) . . ?
C2 C7 H7A 119.3 . . ?
C6 C7 H7A 119.3 . . ?
C4 C8 S2 121.5(3) . . ?
C9 C8 S2 117.4(3) . . ?
C9 C8 C4 121.1(4) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.5(4) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(5) . . ?
C11 C10 H10 119.6 . . ?
C3 C11 H11 119.7 . . ?
C10 C11 C3 120.7(4) . . ?
C10 C11 H11 119.7 . . ?
C32 N17 C63 122.1(5) . . ?
C32 N17 C31 118.6(5) . . ?
C63 N17 C31 119.2(6) . . ?
O34 C32 N17 125.6(5) . . ?
O34 C32 H32 117.2 . . ?
N17 C32 H32 117.2 . . ?
N17 C63 H63A 109.5 . . ?
N17 C63 H63B 109.5 . . ?
N17 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N17 C31 H31A 109.5 . . ?
N17 C31 H31B 109.5 . . ?
N17 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
F1 B1 F3 107.9(10) . . ?
F1 B1 F4 109.5(9) . . ?
F2 B1 F1 112.5(11) . . ?
F2 B1 F3 117.8(12) . . ?
F2 B1 F4 106.7(12) . . ?
F3 B1 F4 101.8(8) . . ?
F6 B2 F5 107.7(4) . . ?
F7 B2 F5 109.8(4) . . ?
F7 B2 F6 110.2(4) . . ?
F7 B2 F8 109.4(5) . . ?
F8 B2 F5 109.3(4) . . ?
F8 B2 F6 110.5(4) . . ?

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
Pt1 N13 C34 C35 174.0(4) . . . . ?
Pt1 N13 C38 C37 -172.9(3) . . . . ?
Pt1 N14 C94 C95 170.9(3) . . . . ?
Pt1 N14 C120 C119 -172.8(3) . . . . ?
Pt1 N15 C30 C29 179.7(4) . . . . ?
Pt1 N15 C121 C27 -177.3(3) . . . . ?
Pt1 N16 C64 C65 173.6(5) . . . . ?
Pt1 N16 C92 C67 -170.9(5) . . . . ?
Pd1 N1 C59 C58 178.3(4) . . . . ?
Pd1 N1 C61 C56 -178.8(3) . . . . ?
Pd1 N2 C1 C112 174.4(3) . . . . ?
Pd1 N2 C110 C109 -174.4(3) . . . . ?
Pd1 N3 C25 C33 -176.7(3) . . . . ?
Pd1 N3 C60 C54 175.5(3) . . . . ?
Pd1 N4 C88 C89 -161.4(10) . . . . ?
Pd1 N4A C88A C89A -178.2(7) . . . . ?
O7 C84 C85 C86 139.5(17) . . . . ?
O7 C84 C85 C90 -33(2) . . . . ?
O7A C84A C85A C86A 160.9(11) . . . . ?
O7A C84A C85A C90A -16.8(16) . . . . ?
O8 C108 C109 C110 -165.3(5) . . . . ?
O8 C108 C109 C111 12.4(7) . . . . ?
O62 C55 C56 C57 -14.8(6) . . . . ?
O62 C55 C56 C61 160.2(4) . . . . ?
N2 C1 C112 C111 0.1(6) . . . . ?
N3 C25 C33 C40 1.3(6) . . . . ?
N3 C25 C33 C62 178.4(4) . . . . ?
N5 C51 C52 C53 -176.8(4) . . . . ?
N5 C55 C56 C57 166.2(4) . . . . ?
N5 C55 C56 C61 -18.8(6) . . . . ?
N6 C106 C114 C115 177.3(4) . . . . ?
N6 C108 C109 C110 14.4(6) . . . . ?
N6 C108 C109 C111 -167.9(4) . . . . ?
N7 C12 C13 C14 176.5(4) . . . . ?
N7 C12 C17 C16 -176.2(4) . . . . ?
N9 C41 C42 C43 178.2(4) . . . . ?
N9 C41 C46 C45 -178.5(4) . . . . ?
N10 C98 C99 C100 179.1(4) . . . . ?
N10 C98 C117 C116 -179.0(4) . . . . ?
N11 C22 C23 C24 178.3(5) . . . . ?
N11 C26 C27 C28 2.3(8) . . . . ?
N11 C26 C27 C121 -177.1(5) . . . . ?
N12 C70 C71 C72 -175.9(7) . . . . ?
N12 C70 C75 C74 178.3(6) . . . . ?
N13 C34 C35 C36 -0.9(8) . . . . ?
N14 C94 C95 C96 -173.5(4) . . . . ?
N14 C94 C95 C118 2.8(6) . . . . ?
N16 C64 C65 C66 -1.5(10) . . . . ?
C1 N2 C110 C109 1.2(6) . . . . ?
C12 N7 C62 O122 4.8(8) . . . . ?
C12 N7 C62 C33 -173.9(4) . . . . ?
C12 C13 C14 C15 -0.5(8) . . . . ?
C13 C12 C17 C16 3.2(7) . . . . ?
C13 C14 C15 C16 3.5(8) . . . . ?
C13 C14 C15 C18 -175.9(5) . . . . ?
C14 C15 C16 C17 -3.2(7) . . . . ?
C14 C15 C18 C19 -5.3(9) . . . . ?
C15 C16 C17 C12 -0.2(7) . . . . ?
C15 C18 C19 C20 -115.2(6) . . . . ?
C15 C18 C19 C24 66.2(7) . . . . ?
C16 C15 C18 C19 175.3(5) . . . . ?
C17 C12 C13 C14 -2.9(7) . . . . ?
C18 C15 C16 C17 176.3(5) . . . . ?
C18 C19 C20 C21 -179.7(5) . . . . ?
C18 C19 C24 C23 -178.5(5) . . . . ?
C19 C20 C21 C22 -2.2(7) . . . . ?
C20 C19 C24 C23 2.9(8) . . . . ?
C20 C21 C22 N11 -176.6(4) . . . . ?
C20 C21 C22 C23 3.8(7) . . . . ?
C21 C22 C23 C24 -2.1(7) . . . . ?
C22 N11 C26 C27 179.0(4) . . . . ?
C22 C23 C24 C19 -1.3(8) . . . . ?
C24 C19 C20 C21 -1.1(7) . . . . ?
C25 N3 C60 C54 -0.1(6) . . . . ?
C25 C33 C40 C54 -0.7(6) . . . . ?
C25 C33 C62 O122 -27.9(6) . . . . ?
C25 C33 C62 N7 150.8(4) . . . . ?
C26 N11 C22 C21 136.3(5) . . . . ?
C26 N11 C22 C23 -44.1(7) . . . . ?
C26 C27 C28 C29 -178.8(5) . . . . ?
C26 C27 C121 N15 176.5(4) . . . . ?
C27 C28 C29 C30 1.7(9) . . . . ?
C28 C27 C121 N15 -2.9(7) . . . . ?
C28 C29 C30 N15 -1.7(9) . . . . ?
C30 N15 C121 C27 2.9(7) . . . . ?
C33 C40 C54 C60 -0.2(7) . . . . ?
C34 N13 C38 C37 0.9(7) . . . . ?
C34 C35 C36 C37 0.3(7) . . . . ?
C35 C36 C37 C38 0.9(7) . . . . ?
C35 C36 C37 C39 -177.5(4) . . . . ?
C36 C37 C38 N13 -1.6(7) . . . . ?
C36 C37 C39 N9 -1.8(7) . . . . ?
C38 N13 C34 C35 0.3(7) . . . . ?
C38 C37 C39 N9 179.8(4) . . . . ?
C39 N9 C41 C42 -157.1(4) . . . . ?
C39 N9 C41 C46 24.5(6) . . . . ?
C39 C37 C38 N13 176.9(4) . . . . ?
C40 C33 C62 O122 149.0(5) . . . . ?
C40 C33 C62 N7 -32.2(6) . . . . ?
C40 C54 C60 N3 0.6(7) . . . . ?
C41 N9 C39 C37 -180.0(4) . . . . ?
C41 C42 C43 C44 1.2(7) . . . . ?
C42 C41 C46 C45 3.1(6) . . . . ?
C42 C43 C44 C45 1.1(7) . . . . ?
C42 C43 C44 C47 -177.2(4) . . . . ?
C43 C44 C45 C46 -1.4(7) . . . . ?
C43 C44 C47 C48 -162.8(4) . . . . ?
C44 C45 C46 C41 -0.7(7) . . . . ?
C44 C47 C48 C49 96.3(5) . . . . ?
C44 C47 C48 C53 -79.2(6) . . . . ?
C45 C44 C47 C48 18.9(6) . . . . ?
C46 C41 C42 C43 -3.3(6) . . . . ?
C47 C44 C45 C46 176.9(4) . . . . ?
C47 C48 C49 C50 -173.8(4) . . . . ?
C47 C48 C53 C52 174.5(4) . . . . ?
C48 C49 C50 C51 -0.9(7) . . . . ?
C49 C48 C53 C52 -1.2(7) . . . . ?
C49 C50 C51 N5 177.4(4) . . . . ?
C49 C50 C51 C52 -0.9(7) . . . . ?
C50 C51 C52 C53 1.6(7) . . . . ?
C51 N5 C55 O62 -6.2(7) . . . . ?
C51 N5 C55 C56 172.8(4) . . . . ?
C51 C52 C53 C48 -0.5(7) . . . . ?
C53 C48 C49 C50 1.9(7) . . . . ?
C55 N5 C51 C50 30.7(7) . . . . ?
C55 N5 C51 C52 -151.0(4) . . . . ?
C55 C56 C57 C58 175.8(4) . . . . ?
C55 C56 C61 N1 -174.9(4) . . . . ?
C56 C57 C58 C59 -0.9(7) . . . . ?
C57 C56 C61 N1 0.1(6) . . . . ?
C57 C58 C59 N1 0.6(7) . . . . ?
C59 N1 C61 C56 -0.5(6) . . . . ?
C60 N3 C25 C33 -0.8(6) . . . . ?
C61 N1 C59 C58 0.1(7) . . . . ?
C61 C56 C57 C58 0.6(7) . . . . ?
C62 N7 C12 C13 -16.4(7) . . . . ?
C62 N7 C12 C17 163.0(4) . . . . ?
C62 C33 C40 C54 -177.6(4) . . . . ?
C64 N16 C92 C67 -1.3(9) . . . . ?
C64 C65 C66 C67 -4.0(10) . . . . ?
C65 C66 C67 C68 -167.7(6) . . . . ?
C65 C66 C67 C92 6.7(9) . . . . ?
C66 C67 C68 N12 -0.2(10) . . . . ?
C66 C67 C92 N16 -4.1(9) . . . . ?
C68 N12 C70 C71 -47.5(9) . . . . ?
C68 N12 C70 C75 131.5(7) . . . . ?
C68 C67 C92 N16 170.6(5) . . . . ?
C70 N12 C68 C67 171.8(6) . . . . ?
C70 C71 C72 C73 -6.0(12) . . . . ?
C71 C70 C75 C74 -2.8(10) . . . . ?
C71 C72 C73 C74 4.1(11) . . . . ?
C71 C72 C73 C76 -172.2(7) . . . . ?
C72 C73 C74 C75 -1.6(10) . . . . ?
C72 C73 C76 C77 95.4(8) . . . . ?
C73 C74 C75 C70 1.0(11) . . . . ?
C73 C76 C77 C78 139.1(5) . . . . ?
C73 C76 C77 C82 -42.1(8) . . . . ?
C74 C73 C76 C77 -80.7(8) . . . . ?
C75 C70 C71 C72 5.1(12) . . . . ?
C76 C73 C74 C75 174.9(7) . . . . ?
C76 C77 C78 C79 178.8(6) . . . . ?
C76 C77 C82 C81 -178.8(6) . . . . ?
C77 C78 C79 C80 0.0 . . . . ?
C78 C77 C82 C81 0.0 . . . . ?
C78 C79 C80 C81 0.0 . . . . ?
C78 C79 C80 N8 -173.6(13) . . . . ?
C78 C79 C80 N8A 177.4(11) . . . . ?
C79 C80 C81 C82 0.0 . . . . ?
C79 C80 N8 C84 -2(4) . . . . ?
C79 C80 N8A C84A -8.0(19) . . . . ?
C80 C81 C82 C77 0.0 . . . . ?
C80 N8 C84 O7 10(4) . . . . ?
C80 N8 C84 C85 180(3) . . . . ?
C80 N8A C84A O7A -21(2) . . . . ?
C80 N8A C84A C85A 167.0(12) . . . . ?
C81 C80 N8 C84 -175(3) . . . . ?
C81 C80 N8A C84A 169.6(11) . . . . ?
C82 C77 C78 C79 0.0 . . . . ?
N8 C80 C81 C82 172.6(14) . . . . ?
N8 C84 C85 C86 -30(2) . . . . ?
N8 C84 C85 C90 157.8(15) . . . . ?
C84 C85 C86 N4 -171.7(11) . . . . ?
C84 C85 C90 C89 172.5(11) . . . . ?
C85 C86 N4 Pd1 161.3(10) . . . . ?
C85 C86 N4 C88 0.0 . . . . ?
C86 C85 C90 C89 0.0 . . . . ?
C86 N4 C88 C89 0.0 . . . . ?
N4 C88 C89 C90 0.0 . . . . ?
C88 C89 C90 C85 0.0 . . . . ?
C90 C85 C86 N4 0.0 . . . . ?
N8A C80 C81 C82 -177.9(9) . . . . ?
N8A C84A C85A C86A -26.9(14) . . . . ?
N8A C84A C85A C90A 155.4(10) . . . . ?
C84A C85A C86A N4A -177.6(8) . . . . ?
C84A C85A C90A C89A 177.7(8) . . . . ?
C85A C86A N4A Pd1 178.2(7) . . . . ?
C85A C86A N4A C88A 0.0 . . . . ?
C86A C85A C90A C89A 0.0 . . . . ?
C86A N4A C88A C89A 0.0 . . . . ?
N4A C88A C89A C90A 0.0 . . . . ?
C88A C89A C90A C85A 0.0 . . . . ?
C90A C85A C86A N4A 0.0 . . . . ?
C92 N16 C64 C65 4.3(9) . . . . ?
C92 C67 C68 N12 -174.6(6) . . . . ?
C94 N14 C120 C119 -0.1(6) . . . . ?
C94 C95 C96 N10 18.0(6) . . . . ?
C94 C95 C118 C119 -1.7(6) . . . . ?
C95 C118 C119 C120 -0.1(6) . . . . ?
C96 N10 C98 C99 32.1(6) . . . . ?
C96 N10 C98 C117 -149.8(4) . . . . ?
C96 C95 C118 C119 174.6(4) . . . . ?
C98 N10 C96 C95 -178.9(3) . . . . ?
C98 C99 C100 C101 -0.6(7) . . . . ?
C99 C98 C117 C116 -0.8(6) . . . . ?
C99 C100 C101 C102 -176.8(4) . . . . ?
C99 C100 C101 C116 0.0(6) . . . . ?
C100 C101 C102 C103 103.7(5) . . . . ?
C100 C101 C116 C117 0.1(6) . . . . ?
C101 C102 C103 C104 -42.8(6) . . . . ?
C101 C102 C103 C115 139.0(5) . . . . ?
C101 C116 C117 C98 0.3(6) . . . . ?
C102 C101 C116 C117 176.9(4) . . . . ?
C102 C103 C104 C105 -178.7(5) . . . . ?
C102 C103 C115 C114 176.5(4) . . . . ?
C103 C104 C105 C106 1.8(8) . . . . ?
C104 C103 C115 C114 -1.8(7) . . . . ?
C104 C105 C106 N6 -179.6(5) . . . . ?
C104 C105 C106 C114 -0.9(8) . . . . ?
C105 C106 C114 C115 -1.3(7) . . . . ?
C106 N6 C108 O8 -0.9(8) . . . . ?
C106 N6 C108 C109 179.5(4) . . . . ?
C106 C114 C115 C103 2.7(7) . . . . ?
C108 N6 C106 C105 -145.7(5) . . . . ?
C108 N6 C106 C114 35.6(7) . . . . ?
C108 C109 C110 N2 177.6(4) . . . . ?
C108 C109 C111 C112 -178.8(4) . . . . ?
C109 C111 C112 C1 1.0(6) . . . . ?
C110 N2 C1 C112 -1.2(6) . . . . ?
C110 C109 C111 C112 -1.0(6) . . . . ?
C111 C109 C110 N2 -0.1(6) . . . . ?
C115 C103 C104 C105 -0.4(8) . . . . ?
C116 C101 C102 C103 -73.0(5) . . . . ?
C117 C98 C99 C100 1.0(6) . . . . ?
C118 C95 C96 N10 -158.2(4) . . . . ?
C118 C119 C120 N14 1.0(6) . . . . ?
C120 N14 C94 C95 -1.9(6) . . . . ?
C121 N15 C30 C29 -0.6(8) . . . . ?
C121 C27 C28 C29 0.5(8) . . . . ?
S1 C2 C3 C4 175.5(3) . . . . ?
S1 C2 C3 C11 -4.6(6) . . . . ?
S1 C2 C7 C6 -176.4(4) . . . . ?
S2 C8 C9 C10 -176.8(4) . . . . ?
O1 S1 C2 C3 60.0(4) . . . . ?
O1 S1 C2 C7 -122.6(4) . . . . ?
O2 S1 C2 C3 -60.3(4) . . . . ?
O2 S1 C2 C7 117.1(4) . . . . ?
O3 S1 C2 C3 -179.1(3) . . . . ?
O3 S1 C2 C7 -1.7(4) . . . . ?
O4 S2 C8 C4 -178.7(3) . . . . ?
O4 S2 C8 C9 0.0(4) . . . . ?
O5 S2 C8 C4 -59.4(4) . . . . ?
O5 S2 C8 C9 119.3(4) . . . . ?
O6 S2 C8 C4 60.6(4) . . . . ?
O6 S2 C8 C9 -120.8(4) . . . . ?
C2 C3 C4 C5 0.4(6) . . . . ?
C2 C3 C4 C8 -180.0(4) . . . . ?
C2 C3 C11 C10 -178.0(4) . . . . ?
C3 C2 C7 C6 1.0(8) . . . . ?
C3 C4 C5 C6 1.9(7) . . . . ?
C3 C4 C8 S2 176.6(3) . . . . ?
C3 C4 C8 C9 -2.0(6) . . . . ?
C4 C3 C11 C10 1.8(7) . . . . ?
C4 C5 C6 C7 -2.8(8) . . . . ?
C4 C8 C9 C10 1.9(7) . . . . ?
C5 C4 C8 S2 -3.8(6) . . . . ?
C5 C4 C8 C9 177.6(5) . . . . ?
C5 C6 C7 C2 1.4(8) . . . . ?
C7 C2 C3 C4 -1.9(6) . . . . ?
C7 C2 C3 C11 178.0(4) . . . . ?
C8 C4 C5 C6 -177.7(5) . . . . ?
C8 C9 C10 C11 0.2(8) . . . . ?
C9 C10 C11 C3 -2.1(8) . . . . ?
C11 C3 C4 C5 -179.5(4) . . . . ?
C11 C3 C4 C8 0.2(6) . . . . ?
C63 N17 C32 O34 -174.5(6) . . . . ?
C31 N17 C32 O34 1.8(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.882 0.000 -0.570 1245.3 400.5 '10 DMF'
2 0.017 0.097 0.409 17.8 1.2 ?
3 -0.017 0.903 0.591 17.8 1.0 ?

_smtbx_masks_void_probe_radius   1.3
_smtbx_masks_void_truncation_radius 1.2
_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
;
