# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_(Rp)-4
_database_code_depnum_ccdc_archive 'CCDC 1893943'
loop_
_audit_author_name
_audit_author_address
'Kari Rissanen'
;University of Jyv?skyl?
Finland
;
_audit_update_record             
;
2019-01-28 deposited with the CCDC.	2019-03-12 downloaded from the CCDC.
;
_audit_creation_date             2019-01-20
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'I3, C38 H31 N2, C2 H3 N'
_chemical_formula_sum            'C40 H34 I3 N3'
_chemical_formula_weight         937.40
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H30 N2 I2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   13.41045(10)
_cell_length_b                   13.41045(10)
_cell_length_c                   40.0935(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7210.41(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    29996
_cell_measurement_temperature    120.00(16)
_cell_measurement_theta_max      28.0980
_cell_measurement_theta_min      1.8780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.633
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) Numerical absorption correction based on gaussian integration over 			a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3632
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
13 13 14 0.0271
-13 -14 4 0.0396
3 5 -54 0.0506
-2 -4 55 0.0999
-12 14 3 0.0313
13 -14 -3 0.0427
13 14 -10 0.0279
-15 -11 11 0.0315
-11 14 20 0.0230
-9 13 -31 0.0374
18 3 14 0.0313
8 -13 31 0.0783

_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.068
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
13.0000 13.0000 14.0002 -0.3806 -0.1762 0.9115
-13.0000 -14.0000 3.9997 0.1009 0.0457 -1.0065
3.0000 5.0000 -53.9997 0.8224 0.3370 0.4670
-2.0000 -4.0000 54.9997 -0.8504 -0.3501 -0.3966
-12.0000 14.0000 3.0004 -0.3745 0.8952 0.1100
13.0000 -14.0000 -3.0004 0.3808 -0.9344 -0.0750
13.0000 14.0000 -9.9997 -0.0018 -0.0127 1.0253
-15.0000 -11.0000 10.9997 -0.0808 0.1802 -0.9829
-11.0000 14.0000 20.0003 -0.6492 0.7626 0.0916
-9.0000 13.0000 -30.9995 0.2241 0.9330 0.2831
18.0000 3.0000 13.9999 -0.1711 -0.6875 0.7012
8.0000 -13.0000 30.9995 -0.2304 -0.8938 -0.3181

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            99031
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.060
_diffrn_reflns_theta_min         2.032
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0107
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
'List of Runs (angles in degrees, time in seconds): # Type Start End Width tₑₓₚ ω θ κ φ Frames -------------------------------------------------------------------------- 1 ω -39.00 46.50 0.75 30.00 -- -18.14 57.00 -90.00 114 2 ω -41.00 43.00 0.75 30.00 -- -18.14 77.00 150.00 112 3 ω -42.00 43.50 0.75 30.00 -- -18.14 77.00 -30.00 114 4 ω 0.00 79.50 0.75 30.00 -- 19.23 57.00 150.00 106 5 ω 2.00 86.00 0.75 30.00 -- 19.23 57.00-120.00 112 6 ω -20.00 61.00 0.75 30.00 -- 19.23 -99.00 90.00 108 7 ω -2.00 71.50 0.75 30.00 -- 19.23 57.00 -30.00 98 8 ω -5.00 80.50 0.75 30.00 -- 19.23 77.00 30.00 114'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0063168000
_diffrn_orient_matrix_UB_12      -0.0177959000
_diffrn_orient_matrix_UB_13      -0.0165270000
_diffrn_orient_matrix_UB_21      -0.0391754000
_diffrn_orient_matrix_UB_22      0.0315433000
_diffrn_orient_matrix_UB_23      -0.0054961000
_diffrn_orient_matrix_UB_31      0.0349800000
_diffrn_orient_matrix_UB_32      0.0385127000
_diffrn_orient_matrix_UB_33      -0.0031381000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.710
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.925
_reflns_number_gt                8071
_reflns_number_total             9148
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.120
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 
;
 Flack x determined using 3012 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         9148
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0423P)²+33.3103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1189
_refine_special_details          ?
_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.a Riding coordinates:
 N1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C26(H26A,H26B), C27(H27A,H27B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C14(H14),
  C15(H15), C17(H17), C21(H21), C22(H22), C25(H25), C29(H29), C30(H30),
 C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38)
2.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.78165(5) 0.91603(5) 0.53325(2) 0.04380(17) Uani 1 1 d . . . . .
I2 I 0.63186(5) 1.03805(5) 0.56579(2) 0.03497(14) Uani 1 1 d . . . . .
I3 I 0.47038(6) 1.15793(5) 0.59586(2) 0.04901(18) Uani 1 1 d . . . . .
N1 N 0.4118(7) 0.6163(6) 0.47302(18) 0.0393(19) Uani 1 1 d . . . . .
H1 H 0.415249 0.589739 0.449639 0.047 Uiso 1 1 d R . . . .
N2 N 0.5648(6) 0.4811(6) 0.91561(18) 0.0373(18) Uani 1 1 d . . . . .
N3 N 0.6597(10) 0.6340(10) 0.5821(3) 0.078(3) Uani 1 1 d . . . . .
C1 C 0.4912(8) 0.6542(8) 0.4876(2) 0.038(2) Uani 1 1 d . . . . .
H1A H 0.550721 0.658674 0.475772 0.046 Uiso 1 1 calc R . . . .
C2 C 0.4873(7) 0.6878(7) 0.5204(2) 0.0318(19) Uani 1 1 d . . . . .
H2 H 0.544902 0.710250 0.530880 0.038 Uiso 1 1 calc R . . . .
C3 C 0.3954(6) 0.6876(6) 0.5378(2) 0.0264(17) Uani 1 1 d . . . . .
C4 C 0.3140(8) 0.6499(8) 0.5213(2) 0.039(2) Uani 1 1 d . . . . .
H4 H 0.252102 0.648103 0.531689 0.047 Uiso 1 1 calc R . . . .
C5 C 0.3248(9) 0.6141(9) 0.4886(2) 0.048(3) Uani 1 1 d . . . . .
H5 H 0.269492 0.588048 0.477668 0.057 Uiso 1 1 calc R . . . .
C6 C 0.3905(6) 0.7290(6) 0.57129(18) 0.0229(15) Uani 1 1 d . . . . .
C7 C 0.4528(6) 0.8055(6) 0.58084(19) 0.0233(15) Uani 1 1 d . . . . .
H7 H 0.498805 0.830585 0.565634 0.028 Uiso 1 1 calc R . . . .
C8 C 0.4485(6) 0.8462(6) 0.61300(18) 0.0252(16) Uani 1 1 d . . . . .
H8 H 0.491117 0.898193 0.618716 0.030 Uiso 1 1 calc R . . . .
C9 C 0.3811(6) 0.8101(6) 0.63653(19) 0.0242(16) Uani 1 1 d . . . . .
C10 C 0.3169(6) 0.7336(6) 0.6268(2) 0.0288(17) Uani 1 1 d . . . . .
H10 H 0.271267 0.708034 0.642063 0.035 Uiso 1 1 calc R . . . .
C11 C 0.3204(6) 0.6948(6) 0.5945(2) 0.0287(17) Uani 1 1 d . . . . .
H11 H 0.275380 0.645414 0.588243 0.034 Uiso 1 1 calc R . . . .
C12 C 0.3781(6) 0.8533(6) 0.6704(2) 0.0253(16) Uani 1 1 d . . . . .
C13 C 0.3734(6) 0.7950(6) 0.70005(19) 0.0245(15) Uani 1 1 d . . . . .
C14 C 0.3592(6) 0.8444(7) 0.7302(2) 0.0274(17) Uani 1 1 d . . . . .
H14 H 0.340528 0.808127 0.748941 0.033 Uiso 1 1 calc R . . . .
C15 C 0.3724(7) 0.9469(7) 0.7329(2) 0.0317(18) Uani 1 1 d . . . . .
H15 H 0.362563 0.978257 0.753303 0.038 Uiso 1 1 calc R . . . .
C16 C 0.4002(7) 1.0029(6) 0.7051(2) 0.0302(17) Uani 1 1 d . . . . .
C17 C 0.3916(6) 0.9570(6) 0.6741(2) 0.0278(17) Uani 1 1 d . . . . .
H17 H 0.394971 0.996381 0.655003 0.033 Uiso 1 1 calc R . . . .
C18 C 0.4562(8) 1.0991(6) 0.7084(2) 0.035(2) Uani 1 1 d . . . . .
H18A H 0.436636 1.131520 0.729035 0.042 Uiso 1 1 calc R . . . .
H18B H 0.437918 1.142724 0.690121 0.042 Uiso 1 1 calc R . . . .
C19 C 0.5728(8) 1.0841(7) 0.7084(3) 0.042(2) Uani 1 1 d . . . . .
H19A H 0.600800 1.118288 0.689210 0.050 Uiso 1 1 calc R . . . .
H19B H 0.600475 1.114540 0.728276 0.050 Uiso 1 1 calc R . . . .
C20 C 0.6036(6) 0.9758(7) 0.7072(2) 0.0299(17) Uani 1 1 d . . . . .
C21 C 0.6217(7) 0.9290(7) 0.6764(2) 0.0303(17) Uani 1 1 d . . . . .
H21 H 0.641466 0.965714 0.657821 0.036 Uiso 1 1 calc R . . . .
C22 C 0.6092(6) 0.8261(6) 0.6745(2) 0.0272(17) Uani 1 1 d . . . . .
H22 H 0.619933 0.794545 0.654133 0.033 Uiso 1 1 calc R . . . .
C23 C 0.5813(6) 0.7686(6) 0.7017(2) 0.0259(16) Uani 1 1 d . . . . .
C24 C 0.5893(6) 0.8127(6) 0.73325(18) 0.0242(15) Uani 1 1 d . . . . .
C25 C 0.5981(6) 0.9143(6) 0.73549(19) 0.0276(16) Uani 1 1 d . . . . .
H25 H 0.600477 0.943589 0.756503 0.033 Uiso 1 1 calc R . . . .
C26 C 0.5235(7) 0.6742(6) 0.6942(2) 0.0306(18) Uani 1 1 d . . . . .
H26A H 0.548601 0.620519 0.708042 0.037 Uiso 1 1 calc R . . . .
H26B H 0.533977 0.655689 0.671049 0.037 Uiso 1 1 calc R . . . .
C27 C 0.4074(7) 0.6877(6) 0.7007(2) 0.0312(18) Uani 1 1 d . . . . .
H27A H 0.370730 0.650624 0.683963 0.037 Uiso 1 1 calc R . . . .
H27B H 0.391133 0.659291 0.722322 0.037 Uiso 1 1 calc R . . . .
C28 C 0.5799(6) 0.7534(6) 0.76499(18) 0.0237(15) Uani 1 1 d . . . . .
C29 C 0.5316(6) 0.7930(6) 0.79269(18) 0.0237(15) Uani 1 1 d . . . . .
H29 H 0.501018 0.855125 0.791234 0.028 Uiso 1 1 calc R . . . .
C30 C 0.5289(6) 0.7399(6) 0.82276(18) 0.0240(15) Uani 1 1 d . . . . .
H30 H 0.497651 0.767434 0.841312 0.029 Uiso 1 1 calc R . . . .
C31 C 0.5724(6) 0.6466(6) 0.82497(19) 0.0229(15) Uani 1 1 d . . . . .
C32 C 0.6185(6) 0.6057(7) 0.7974(2) 0.0292(18) Uani 1 1 d . . . . .
H32 H 0.646150 0.542230 0.798561 0.035 Uiso 1 1 calc R . . . .
C33 C 0.6236(6) 0.6597(6) 0.76788(18) 0.0261(16) Uani 1 1 d . . . . .
H33 H 0.656837 0.632633 0.749660 0.031 Uiso 1 1 calc R . . . .
C34 C 0.5670(6) 0.5883(7) 0.85672(19) 0.0255(16) Uani 1 1 d . . . . .
C35 C 0.5685(6) 0.6374(7) 0.8869(2) 0.0310(18) Uani 1 1 d . . . . .
H35 H 0.569673 0.706733 0.887529 0.037 Uiso 1 1 calc R . . . .
C36 C 0.5685(7) 0.5820(8) 0.9166(2) 0.037(2) Uani 1 1 d . . . . .
H36 H 0.570913 0.614724 0.937065 0.044 Uiso 1 1 calc R . . . .
C37 C 0.5631(7) 0.4853(7) 0.8571(2) 0.0319(19) Uani 1 1 d . . . . .
H37 H 0.563046 0.449964 0.837146 0.038 Uiso 1 1 calc R . . . .
C38 C 0.5595(8) 0.4353(7) 0.8868(2) 0.037(2) Uani 1 1 d . . . . .
H38 H 0.553075 0.366216 0.886573 0.044 Uiso 1 1 calc R . . . .
C39 C 0.7825(10) 0.7469(11) 0.6126(3) 0.062(3) Uani 1 1 d . . . . .
H39A H 0.747824 0.803162 0.621831 0.093 Uiso 1 1 calc GR . . . .
H39B H 0.831678 0.769833 0.596973 0.093 Uiso 1 1 calc GR . . . .
H39C H 0.814615 0.710527 0.630181 0.093 Uiso 1 1 calc GR . . . .
C40 C 0.7139(8) 0.6842(8) 0.5961(2) 0.041(2) Uani 1 1 d . . . . .


_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
I1 I2 2.9008(10) . ?
I2 I3 2.9543(10) . ?
N1 H1 1.0040 . ?
N1 C1 1.316(13) . ?
N1 C5 1.325(14) . ?
N2 C36 1.354(13) . ?
N2 C38 1.310(12) . ?
N3 C40 1.139(16) . ?
C1 H1A 0.9300 . ?
C1 C2 1.391(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.416(12) . ?
C3 C4 1.372(12) . ?
C3 C6 1.456(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.401(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.378(11) . ?
C6 C11 1.399(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.402(11) . ?
C8 H8 0.9300 . ?
C8 C9 1.393(11) . ?
C9 C10 1.395(11) . ?
C9 C12 1.477(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.399(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.424(11) . ?
C12 C17 1.411(12) . ?
C13 C14 1.391(11) . ?
C13 C27 1.510(12) . ?
C14 H14 0.9300 . ?
C14 C15 1.390(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.394(12) . ?
C16 C17 1.393(12) . ?
C16 C18 1.498(13) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.577(15) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.511(13) . ?
C20 C21 1.409(12) . ?
C20 C25 1.403(12) . ?
C21 H21 0.9300 . ?
C21 C22 1.393(12) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(12) . ?
C23 C24 1.402(10) . ?
C23 C26 1.514(12) . ?
C24 C25 1.370(12) . ?
C24 C28 1.506(11) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.590(13) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.392(10) . ?
C28 C33 1.390(12) . ?
C29 H29 0.9300 . ?
C29 C30 1.401(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.384(11) . ?
C31 C32 1.381(11) . ?
C31 C34 1.495(11) . ?
C32 H32 0.9300 . ?
C32 C33 1.388(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.376(12) . ?
C34 C37 1.383(13) . ?
C35 H35 0.9300 . ?
C35 C36 1.406(13) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.368(12) . ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39 C40 1.410(17) . ?

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
I1 I2 I3 176.48(3) . . ?
C1 N1 H1 121.0 . . ?
C1 N1 C5 120.8(8) . . ?
C5 N1 H1 118.2 . . ?
C38 N2 C36 119.8(8) . . ?
N1 C1 H1A 119.5 . . ?
N1 C1 C2 120.9(9) . . ?
C2 C1 H1A 119.5 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.8(9) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C6 119.5(7) . . ?
C4 C3 C2 117.1(8) . . ?
C4 C3 C6 123.4(8) . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(9) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.6(9) . . ?
N1 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C7 C6 C3 120.9(7) . . ?
C7 C6 C11 117.9(7) . . ?
C11 C6 C3 121.2(7) . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.4(7) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.9(7) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C10 117.9(7) . . ?
C8 C9 C12 120.2(7) . . ?
C10 C9 C12 121.9(8) . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.8(8) . . ?
C11 C10 H10 119.6 . . ?
C6 C11 C10 121.1(7) . . ?
C6 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C13 C12 C9 123.6(7) . . ?
C17 C12 C9 118.6(7) . . ?
C17 C12 C13 117.4(7) . . ?
C12 C13 C27 121.7(7) . . ?
C14 C13 C12 118.0(8) . . ?
C14 C13 C27 118.6(7) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.4(8) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.3(8) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C18 121.8(8) . . ?
C17 C16 C15 117.0(8) . . ?
C17 C16 C18 120.0(8) . . ?
C12 C17 H17 118.7 . . ?
C16 C17 C12 122.6(8) . . ?
C16 C17 H17 118.7 . . ?
C16 C18 H18A 109.0 . . ?
C16 C18 H18B 109.0 . . ?
C16 C18 C19 112.8(7) . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C18 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 C18 113.1(8) . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C21 C20 C19 120.1(8) . . ?
C25 C20 C19 121.7(8) . . ?
C25 C20 C21 117.2(8) . . ?
C20 C21 H21 121.1 . . ?
C22 C21 C20 117.9(8) . . ?
C22 C21 H21 121.1 . . ?
C21 C22 H22 118.6 . . ?
C23 C22 C21 122.8(8) . . ?
C23 C22 H22 118.6 . . ?
C22 C23 C24 117.0(8) . . ?
C22 C23 C26 116.6(7) . . ?
C24 C23 C26 124.8(8) . . ?
C23 C24 C28 122.2(7) . . ?
C25 C24 C23 119.0(7) . . ?
C25 C24 C28 118.5(7) . . ?
C20 C25 H25 118.8 . . ?
C24 C25 C20 122.4(7) . . ?
C24 C25 H25 118.8 . . ?
C23 C26 H26A 109.2 . . ?
C23 C26 H26B 109.2 . . ?
C23 C26 C27 111.9(7) . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C13 C27 C26 113.6(7) . . ?
C13 C27 H27A 108.8 . . ?
C13 C27 H27B 108.8 . . ?
C26 C27 H27A 108.8 . . ?
C26 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C29 C28 C24 120.7(7) . . ?
C33 C28 C24 120.9(7) . . ?
C33 C28 C29 118.3(7) . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.3(7) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.3(7) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C34 120.4(7) . . ?
C32 C31 C30 119.8(7) . . ?
C32 C31 C34 119.8(7) . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.8(8) . . ?
C33 C32 H32 120.1 . . ?
C28 C33 H33 119.3 . . ?
C32 C33 C28 121.4(7) . . ?
C32 C33 H33 119.3 . . ?
C35 C34 C31 119.8(8) . . ?
C35 C34 C37 117.9(8) . . ?
C37 C34 C31 122.2(7) . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.5(9) . . ?
C36 C35 H35 120.2 . . ?
N2 C36 C35 120.2(9) . . ?
N2 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C34 C37 H37 120.0 . . ?
C38 C37 C34 120.1(8) . . ?
C38 C37 H37 120.0 . . ?
N2 C38 C37 122.3(9) . . ?
N2 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
N3 C40 C39 178.4(14) . . ?

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
N1 C1 C2 C3 -4.3(14) . . . . ?
C1 N1 C5 C4 -1.2(17) . . . . ?
C1 C2 C3 C4 2.5(13) . . . . ?
C1 C2 C3 C6 -175.9(8) . . . . ?
C2 C3 C4 C5 -0.2(14) . . . . ?
C2 C3 C6 C7 30.2(12) . . . . ?
C2 C3 C6 C11 -151.9(8) . . . . ?
C3 C4 C5 N1 -0.6(17) . . . . ?
C3 C6 C7 C8 179.7(7) . . . . ?
C3 C6 C11 C10 179.0(8) . . . . ?
C4 C3 C6 C7 -148.1(9) . . . . ?
C4 C3 C6 C11 29.8(13) . . . . ?
C5 N1 C1 C2 3.7(15) . . . . ?
C6 C3 C4 C5 178.2(9) . . . . ?
C6 C7 C8 C9 0.5(12) . . . . ?
C7 C6 C11 C10 -3.1(12) . . . . ?
C7 C8 C9 C10 -1.3(12) . . . . ?
C7 C8 C9 C12 179.4(7) . . . . ?
C8 C9 C10 C11 0.0(12) . . . . ?
C8 C9 C12 C13 -134.8(9) . . . . ?
C8 C9 C12 C17 38.0(11) . . . . ?
C9 C10 C11 C6 2.3(13) . . . . ?
C9 C12 C13 C14 -172.7(8) . . . . ?
C9 C12 C13 C27 22.3(13) . . . . ?
C9 C12 C17 C16 -173.2(8) . . . . ?
C10 C9 C12 C13 46.1(12) . . . . ?
C10 C9 C12 C17 -141.2(8) . . . . ?
C11 C6 C7 C8 1.7(12) . . . . ?
C12 C9 C10 C11 179.2(8) . . . . ?
C12 C13 C14 C15 -14.8(12) . . . . ?
C12 C13 C27 C26 64.9(10) . . . . ?
C13 C12 C17 C16 0.0(12) . . . . ?
C13 C14 C15 C16 0.1(13) . . . . ?
C14 C13 C27 C26 -100.0(9) . . . . ?
C14 C15 C16 C17 14.3(12) . . . . ?
C14 C15 C16 C18 -153.4(8) . . . . ?
C15 C16 C17 C12 -14.4(12) . . . . ?
C15 C16 C18 C19 89.6(10) . . . . ?
C16 C18 C19 C20 -3.7(11) . . . . ?
C17 C12 C13 C14 14.5(12) . . . . ?
C17 C12 C13 C27 -150.5(8) . . . . ?
C17 C16 C18 C19 -77.8(10) . . . . ?
C18 C16 C17 C12 153.6(8) . . . . ?
C18 C19 C20 C21 92.3(10) . . . . ?
C18 C19 C20 C25 -76.3(11) . . . . ?
C19 C20 C21 C22 -154.0(8) . . . . ?
C19 C20 C25 C24 155.4(9) . . . . ?
C20 C21 C22 C23 -1.0(13) . . . . ?
C21 C20 C25 C24 -13.6(13) . . . . ?
C21 C22 C23 C24 -15.2(12) . . . . ?
C21 C22 C23 C26 151.2(8) . . . . ?
C22 C23 C24 C25 16.9(12) . . . . ?
C22 C23 C24 C28 -168.4(7) . . . . ?
C22 C23 C26 C27 -101.4(9) . . . . ?
C23 C24 C25 C20 -2.8(13) . . . . ?
C23 C24 C28 C29 -142.1(8) . . . . ?
C23 C24 C28 C33 41.1(12) . . . . ?
C23 C26 C27 C13 21.9(10) . . . . ?
C24 C23 C26 C27 63.9(11) . . . . ?
C24 C28 C29 C30 -175.9(7) . . . . ?
C24 C28 C33 C32 177.7(8) . . . . ?
C25 C20 C21 C22 15.1(12) . . . . ?
C25 C24 C28 C29 32.6(12) . . . . ?
C25 C24 C28 C33 -144.2(8) . . . . ?
C26 C23 C24 C25 -148.3(8) . . . . ?
C26 C23 C24 C28 26.4(12) . . . . ?
C27 C13 C14 C15 150.7(8) . . . . ?
C28 C24 C25 C20 -177.6(8) . . . . ?
C28 C29 C30 C31 -1.3(12) . . . . ?
C29 C28 C33 C32 0.8(12) . . . . ?
C29 C30 C31 C32 -0.1(12) . . . . ?
C29 C30 C31 C34 -178.2(7) . . . . ?
C30 C31 C32 C33 1.9(12) . . . . ?
C30 C31 C34 C35 -33.9(11) . . . . ?
C30 C31 C34 C37 148.0(8) . . . . ?
C31 C32 C33 C28 -2.3(13) . . . . ?
C31 C34 C35 C36 -176.8(8) . . . . ?
C31 C34 C37 C38 179.2(8) . . . . ?
C32 C31 C34 C35 148.1(8) . . . . ?
C32 C31 C34 C37 -30.0(12) . . . . ?
C33 C28 C29 C30 1.0(12) . . . . ?
C34 C31 C32 C33 180.0(8) . . . . ?
C34 C35 C36 N2 -1.3(14) . . . . ?
C34 C37 C38 N2 -3.7(15) . . . . ?
C35 C34 C37 C38 1.0(13) . . . . ?
C36 N2 C38 C37 3.8(15) . . . . ?
C37 C34 C35 C36 1.4(13) . . . . ?
C38 N2 C36 C35 -1.3(15) . . . . ?


_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 1.188
_oxdiff_exptl_absorpt_empirical_full_min 0.876
####################################################################### 
# 
# 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_[Pd2_(Rp)-5_4_BF4_4
_database_code_depnum_ccdc_archive 'CCDC 1893944'
loop_
_audit_author_name
_audit_author_address
'Kari Rissanen'
;University of Jyv?skyl?
Finland
;
_audit_update_record             
;
2019-01-28 deposited with the CCDC.	2019-03-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT260_Pd2{Rp-5}4_BF4_4    
;
PROBLEM: Large Average Ueq of Residue Including        F1      0.188 Check 
RESPONSE: This is due to disordered anion
;
_vrf_PLAT987_Pd2{Rp-5}4_BF4_4    
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: This is due to weak diffracting power of the crystal and 
severe solvent disorder
;
# end Validation Reply Form
_audit_creation_date             2019-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C152 H120 N8 Pd2, 4(B F4)'
_chemical_formula_sum            'C152 H120 B4 F16 N8 Pd2'
_chemical_formula_weight         2618.59
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C34 H24 N1 Pd1 P1'
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'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           94
_space_group_name_H-M_alt        'P 42 21 2'
_space_group_name_Hall           'P 4n 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/2'
'-x, -y, z'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'y, x, -z'
'-y, -x, -z'

_cell_length_a                   32.9899(5)
_cell_length_b                   32.9899(5)
_cell_length_c                   14.3593(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15627.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10273
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      70.8100
_cell_measurement_theta_min      2.6500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.397
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89203
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5376
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-21 -4 -1 0.0248
21 4 1 0.0232
-1 21 -1 0.0301
1 -21 0 0.0391
4 -4 -9 0.0861
-4 0 9 0.0805
0 -19 4 0.0464
2 -20 -3 0.0515

_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.048
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-20.9988 -4.0001 -1.0001 -0.2096 -0.9722 0.1359
20.9988 4.0001 1.0001 0.2096 0.9722 -0.1359
-0.9981 20.9996 -1.0002 -0.4517 0.1062 -0.8724
0.9983 -20.9997 0.0001 0.5325 -0.1438 0.8128
4.0007 -4.0000 -9.0002 0.8997 -0.2028 -0.3891
-4.0011 0.0000 9.0002 -0.8018 0.1672 0.5442
-0.0021 -18.9997 4.0002 0.1416 -0.0184 0.9756
1.9987 -19.9997 -3.0000 0.7692 -0.2049 0.5932

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            48137
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.748
_diffrn_reflns_theta_max         66.748
_diffrn_reflns_theta_min         2.679
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_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 -106.00 -19.00 0.75 30.00 -- -41.90 -19.00 -90.00 116 2 ω -73.00 5.00 0.75 30.00 -- -41.90 77.00 -90.00 104 3 ω 30.00 120.00 0.75 140.00 -- 105.08 -30.00 30.00 120 4 ω 97.00 177.25 0.75 140.00 -- 105.08 125.00 120.00 107 5 ω 81.00 174.00 0.75 140.00 -- 105.08 30.00-150.00 124 6 ω 23.00 108.50 0.75 140.00 -- 105.08 -94.00 60.00 114'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0184952000
_diffrn_orient_matrix_UB_12      -0.0244807000
_diffrn_orient_matrix_UB_13      -0.0808612000
_diffrn_orient_matrix_UB_21      0.0428154000
_diffrn_orient_matrix_UB_22      0.0088834000
_diffrn_orient_matrix_UB_23      0.0376148000
_diffrn_orient_matrix_UB_31      -0.0019209000
_diffrn_orient_matrix_UB_32      -0.0387948000
_diffrn_orient_matrix_UB_33      0.0596163000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                10932
_reflns_number_total             13861
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.233
_refine_diff_density_min         -1.572
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 
;
 Flack x determined using 3713 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.049(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         13861
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0861
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1945P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2445
_refine_ls_wR_factor_ref         0.2598
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 B2-F7
 1.32 with sigma of 0.01
 F9-B2
 1.32 with sigma of 0.01
 B2-F8
 1.32 with sigma of 0.01
 F9-F8
 2 with sigma of 0.01
 B1-F5
 1.32 with sigma of 0.001
 F3-B1
 1.32 with sigma of 0.001
 B2-F6
 1.32 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C51) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C52)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed U11: F5(0.20501) F6(0.12169) F7(0.23311) F8(0.2241)
 Fixed U22: F3(0.25238) F5(0.20222) F6(0.19811) F7(0.2) F8(0.2) B2(0.21377)
 Fixed U33: F5(0.21167) F6(0.18897) F7(0.18818) F8(0.22806)
5.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C26(H26A,H26B), C27(H27A,H27B), C67(H67A,
 H67B), C68(H68A,H68B), C75(H75A,H75B), C76(H76A,H76B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C15(H15), C16(H16), C21(H21), C22(H22), C24(H24), C28(H28), C29(H29), C30(H30),
  C32(H32), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40),
 C41(H41), C43(H43), C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51),
  C52(H52), C54(H54), C56(H56), C57(H57), C59(H59), C60(H60), C62(H62),
 C64(H64), C65(H65), C70(H70), C71(H71), C73(H73)
;
_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
Pd1 Pd 0.62329(2) 0.87383(2) 0.15490(5) 0.0581(2) Uani 1 1 d . . . . .
F1 F 0.6449(5) 0.9029(5) 0.8032(9) 0.168(6) Uani 1 1 d . . . A 1
F2 F 0.6036(5) 0.9053(7) 0.6849(10) 0.215(9) Uani 1 1 d . . . B 1
F3 F 0.5884(4) 0.8656(6) 0.8012(12) 0.203(5) Uani 1 1 d D . . C 1
F5 F 0.6291(6) 0.8461(5) 0.7275(14) 0.206 Uani 1 1 d D . . D 1
F6 F 0.7406(4) 0.7749(5) 0.3495(11) 0.170 Uani 1 1 d D . . . .
F7 F 0.7227(6) 0.7968(6) 0.2321(13) 0.207 Uani 1 1 d D . . . .
F8 F 0.6842(6) 0.7639(4) 0.3519(15) 0.217 Uani 1 1 d D . . . .
F9 F 0.6754(4) 0.8196(4) 0.3069(10) 0.160(5) Uani 1 1 d D . . . .
N1 N 0.5712(3) 0.8545(3) 0.2165(6) 0.071(2) Uani 1 1 d . . . . .
N2 N 0.6167(3) 0.8252(2) 0.0699(5) 0.0574(19) Uani 1 1 d . . . . .
N3 N 0.6762(3) 0.8894(2) 0.0965(6) 0.0584(19) Uani 1 1 d . . . . .
N4 N 0.6267(3) 0.9224(3) 0.2411(8) 0.089(3) Uani 1 1 d . . . . .
C1 C 0.5356(3) 0.8700(5) 0.1917(9) 0.081(3) Uani 1 1 d . . . . .
H1 H 0.533695 0.891541 0.150141 0.098 Uiso 1 1 calc R . . . .
C2 C 0.5016(4) 0.8527(6) 0.2305(12) 0.104(5) Uani 1 1 d . . . . .
H2 H 0.476271 0.862887 0.214302 0.125 Uiso 1 1 calc R . . . .
C3 C 0.5036(4) 0.8214(6) 0.2912(11) 0.097(4) Uani 1 1 d . . . . .
H3 H 0.479868 0.810955 0.316868 0.116 Uiso 1 1 calc R . . . .
C4 C 0.5402(3) 0.8049(4) 0.3152(8) 0.069(3) Uani 1 1 d . . . . .
C5 C 0.5745(3) 0.8244(3) 0.2763(8) 0.067(3) Uani 1 1 d . . . . .
H5 H 0.600206 0.815624 0.293519 0.080 Uiso 1 1 calc R . . . .
C6 C 0.5445(3) 0.7712(4) 0.3751(8) 0.073(3) Uani 1 1 d . . . . .
C7 C 0.5186(3) 0.7651(4) 0.4545(8) 0.069(3) Uani 1 1 d . . . . .
H7 H 0.498351 0.783981 0.466409 0.082 Uiso 1 1 calc R . . . .
C8 C 0.5224(3) 0.7338(4) 0.5112(9) 0.078(3) Uani 1 1 d . . . . .
H8 H 0.504045 0.730949 0.559989 0.094 Uiso 1 1 calc R . . . .
C9 C 0.5537(3) 0.7043(4) 0.5002(8) 0.074(3) Uani 1 1 d . . . . .
C10 C 0.5798(3) 0.7088(3) 0.4277(8) 0.065(3) Uani 1 1 d . . . . .
H10 H 0.600246 0.689764 0.418374 0.078 Uiso 1 1 calc R . . . .
C11 C 0.5763(4) 0.7412(4) 0.3679(9) 0.082(4) Uani 1 1 d . . . . .
H11 H 0.595355 0.743912 0.320538 0.098 Uiso 1 1 calc R . . . .
C12 C 0.5574(3) 0.6694(3) 0.5659(8) 0.070(3) Uani 1 1 d . . . . .
C13 C 0.5223(3) 0.6518(4) 0.6008(9) 0.075(3) Uani 1 1 d . . . . .
H13 H 0.497302 0.660959 0.579801 0.090 Uiso 1 1 calc R . . . .
C14 C 0.5238(4) 0.6198(4) 0.6686(9) 0.080(3) Uani 1 1 d . . . . .
C15 C 0.5606(4) 0.6008(4) 0.6867(11) 0.084(4) Uani 1 1 d . . . . .
H15 H 0.561748 0.577043 0.721558 0.100 Uiso 1 1 calc R . . . .
C16 C 0.5961(4) 0.6187(3) 0.6505(9) 0.076(3) Uani 1 1 d . . . . .
H16 H 0.620893 0.606115 0.660937 0.092 Uiso 1 1 calc R . . . .
C17 C 0.5950(3) 0.6562(4) 0.5974(8) 0.069(3) Uani 1 1 d . . . . .
C18 C 0.6324(3) 0.6834(4) 0.6078(10) 0.075(3) Uani 1 1 d . . . . .
H18A H 0.639557 0.694675 0.547690 0.091 Uiso 1 1 calc R . . . .
H18B H 0.655075 0.667389 0.629927 0.091 Uiso 1 1 calc R . . . .
C19 C 0.6235(4) 0.7189(4) 0.6788(11) 0.087(4) Uani 1 1 d . . . . .
H19A H 0.648659 0.726127 0.709697 0.104 Uiso 1 1 calc R . . . .
H19B H 0.614440 0.742441 0.644145 0.104 Uiso 1 1 calc R . . . .
C20 C 0.5930(3) 0.7093(4) 0.7504(10) 0.081(4) Uani 1 1 d . . . . .
C21 C 0.5538(4) 0.7253(4) 0.7412(10) 0.089(4) Uani 1 1 d . . . . .
H21 H 0.550011 0.749737 0.710043 0.107 Uiso 1 1 calc R . . . .
C22 C 0.5194(4) 0.7042(6) 0.7799(11) 0.105(5) Uani 1 1 d . . . . .
H22 H 0.493681 0.715666 0.776108 0.126 Uiso 1 1 calc R . . . .
C23 C 0.5244(4) 0.6692(6) 0.8202(11) 0.092(4) Uani 1 1 d . . . . .
C24 C 0.5622(3) 0.6589(5) 0.8526(11) 0.096(5) Uani 1 1 d . . . . .
H24 H 0.564383 0.639051 0.898452 0.115 Uiso 1 1 calc R . . . .
C25 C 0.5982(3) 0.6776(4) 0.8183(11) 0.083(4) Uani 1 1 d . . . . .
C26 C 0.4902(3) 0.6389(6) 0.8258(13) 0.116(6) Uani 1 1 d . . . . .
H26A H 0.464978 0.652753 0.839689 0.139 Uiso 1 1 calc R . . . .
H26B H 0.495503 0.619511 0.875011 0.139 Uiso 1 1 calc R . . . .
C27 C 0.4867(4) 0.6161(6) 0.7282(11) 0.105(5) Uani 1 1 d . . . . .
H27A H 0.481455 0.587577 0.739620 0.127 Uiso 1 1 calc R . . . .
H27B H 0.463715 0.626948 0.694308 0.127 Uiso 1 1 calc R . . . .
C28 C 0.5966(4) 0.8270(4) -0.0085(8) 0.081(3) Uani 1 1 d . . . . .
H28 H 0.590370 0.852578 -0.032004 0.097 Uiso 1 1 calc R . . . .
C29 C 0.5845(4) 0.7954(4) -0.0563(7) 0.078(3) Uani 1 1 d . . . . .
H29 H 0.568621 0.798108 -0.109488 0.094 Uiso 1 1 calc R . . . .
C30 C 0.5966(4) 0.7572(3) -0.0233(8) 0.079(3) Uani 1 1 d . . . . .
H30 H 0.588951 0.734092 -0.055908 0.095 Uiso 1 1 calc R . . . .
C31 C 0.6193(4) 0.7533(3) 0.0558(7) 0.065(3) Uani 1 1 d . . . . .
C32 C 0.6302(3) 0.7894(3) 0.0997(7) 0.062(2) Uani 1 1 d . . . . .
H32 H 0.647267 0.788450 0.151130 0.074 Uiso 1 1 calc R . . . .
C33 C 0.6332(4) 0.7145(3) 0.0887(8) 0.070(3) Uani 1 1 d . . . . .
C34 C 0.6085(4) 0.6809(3) 0.0958(9) 0.073(3) Uani 1 1 d . . . . .
H34 H 0.581610 0.682961 0.076799 0.087 Uiso 1 1 calc R . . . .
C35 C 0.6226(5) 0.6436(3) 0.1309(10) 0.087(4) Uani 1 1 d . . . . .
H35 H 0.604546 0.622285 0.138724 0.105 Uiso 1 1 calc R . . . .
C36 C 0.6619(5) 0.6384(3) 0.1533(10) 0.088(4) Uani 1 1 d . . . . .
C37 C 0.6889(4) 0.6710(3) 0.1432(9) 0.078(3) Uani 1 1 d . . . . .
H37 H 0.716419 0.667736 0.155413 0.094 Uiso 1 1 calc R . . . .
C38 C 0.6730(4) 0.7093(3) 0.1135(8) 0.079(3) Uani 1 1 d . . . . .
H38 H 0.690431 0.731417 0.110922 0.094 Uiso 1 1 calc R . . . .
C39 C 0.6778(4) 0.9031(3) 0.0064(7) 0.064(2) Uani 1 1 d . . . . .
H39 H 0.654240 0.905529 -0.028558 0.077 Uiso 1 1 calc R . . . .
C40 C 0.7155(4) 0.9133(3) -0.0325(9) 0.075(3) Uani 1 1 d . . . . .
H40 H 0.716541 0.921533 -0.094400 0.090 Uiso 1 1 calc R . . . .
C41 C 0.7501(4) 0.9116(3) 0.0170(7) 0.072(3) Uani 1 1 d . . . . .
H41 H 0.774351 0.920551 -0.009021 0.086 Uiso 1 1 calc R . . . .
C42 C 0.7494(3) 0.8959(3) 0.1099(7) 0.057(2) Uani 1 1 d . . . . .
C43 C 0.7112(3) 0.8853(3) 0.1451(7) 0.060(2) Uani 1 1 d . . . . .
H43 H 0.709808 0.874826 0.205164 0.072 Uiso 1 1 calc R . . . .
C44 C 0.7864(3) 0.8901(3) 0.1652(7) 0.055(2) Uani 1 1 d . . . . .
C45 C 0.8241(4) 0.8876(3) 0.1198(7) 0.067(3) Uani 1 1 d . . . . .
H45 H 0.825433 0.890232 0.055411 0.080 Uiso 1 1 calc R . . . .
C46 C 0.8587(3) 0.8815(3) 0.1700(8) 0.071(3) Uani 1 1 d . . . . .
H46 H 0.883251 0.880312 0.138347 0.085 Uiso 1 1 calc R . . . .
C47 C 0.8589(3) 0.8767(3) 0.2677(6) 0.057(2) Uani 1 1 d . . . . .
C48 C 0.8203(3) 0.8791(3) 0.3116(7) 0.062(2) Uani 1 1 d . . . . .
H48 H 0.818542 0.874721 0.375441 0.075 Uiso 1 1 calc R . . . .
C49 C 0.7858(3) 0.8877(3) 0.2627(7) 0.058(2) Uani 1 1 d . . . . .
H49 H 0.761618 0.892080 0.294451 0.069 Uiso 1 1 calc R . . . .
C50 C 0.6029(6) 0.9549(5) 0.2271(13) 0.115(5) Uani 1 1 d . U . . .
H50 H 0.589622 0.957697 0.170317 0.138 Uiso 1 1 calc R . . . .
C51 C 0.5975(7) 0.9850(7) 0.2964(15) 0.131(6) Uani 1 1 d . U . . .
H51 H 0.576028 1.003260 0.294194 0.157 Uiso 1 1 calc R . . . .
C52 C 0.6261(7) 0.9858(6) 0.3686(15) 0.132(6) Uani 1 1 d . U . . .
H52 H 0.626044 1.006929 0.411439 0.159 Uiso 1 1 calc R . . . .
C53 C 0.6552(5) 0.9541(5) 0.3758(11) 0.098(4) Uani 1 1 d . U . . .
C54 C 0.6498(3) 0.9222(3) 0.3159(8) 0.067(3) Uani 1 1 d . . . . .
H54 H 0.663616 0.898285 0.329288 0.081 Uiso 1 1 calc R . . . .
C55 C 0.6823(4) 0.9533(4) 0.4557(11) 0.088(4) Uani 1 1 d . . . . .
C56 C 0.7187(4) 0.9785(4) 0.4473(10) 0.086(4) Uani 1 1 d . . . . .
H56 H 0.723890 0.994861 0.395928 0.103 Uiso 1 1 calc R . . . .
C57 C 0.7455(3) 0.9756(4) 0.5248(7) 0.072(3) Uani 1 1 d . . . . .
H57 H 0.769207 0.990759 0.523322 0.087 Uiso 1 1 calc R . . . .
C58 C 0.7385(3) 0.9521(3) 0.6006(8) 0.065(3) Uani 1 1 d . . . . .
C59 C 0.7037(4) 0.9275(4) 0.6067(10) 0.081(3) Uani 1 1 d . . . . .
H59 H 0.698697 0.910989 0.657987 0.097 Uiso 1 1 calc R . . . .
C60 C 0.6764(5) 0.9294(4) 0.5294(14) 0.104(5) Uani 1 1 d . . . . .
H60 H 0.653405 0.913132 0.530502 0.125 Uiso 1 1 calc R . . . .
C61 C 0.7664(3) 0.9518(3) 0.6846(7) 0.065(2) Uani 1 1 d . . . . .
C62 C 0.7871(3) 0.9871(3) 0.7124(7) 0.061(2) Uani 1 1 d . . . . .
H62 H 0.780384 1.011300 0.682976 0.073 Uiso 1 1 calc R . . . .
C63 C 0.8167(3) 0.9881(3) 0.7807(7) 0.064(2) Uani 1 1 d . . . . .
C64 C 0.8183(3) 0.9546(3) 0.8360(7) 0.064(2) Uani 1 1 d . . . . .
H64 H 0.832455 0.955846 0.891987 0.077 Uiso 1 1 calc R . . . .
C65 C 0.7997(3) 0.9193(3) 0.8110(7) 0.066(3) Uani 1 1 d . . . . .
H65 H 0.802299 0.897001 0.850202 0.079 Uiso 1 1 calc R . . . .
C66 C 0.7773(3) 0.9149(3) 0.7312(7) 0.064(2) Uani 1 1 d . . . . .
C67 C 0.7759(3) 0.8727(3) 0.6844(7) 0.065(2) Uani 1 1 d . . . . .
H67A H 0.748307 0.866827 0.665497 0.077 Uiso 1 1 calc R . . . .
H67B H 0.784130 0.852255 0.729072 0.077 Uiso 1 1 calc R . . . .
C68 C 0.8052(3) 0.8704(3) 0.5946(7) 0.065(2) Uani 1 1 d . . . . .
H68A H 0.814343 0.842734 0.585927 0.078 Uiso 1 1 calc R . . . .
H68B H 0.790122 0.878354 0.539477 0.078 Uiso 1 1 calc R . . . .
C69 C 0.8408(3) 0.8974(3) 0.6058(7) 0.060(2) Uani 1 1 d . . . . .
C70 C 0.8411(3) 0.9333(3) 0.5525(7) 0.062(2) Uani 1 1 d . . . . .
H70 H 0.827960 0.933392 0.495181 0.075 Uiso 1 1 calc R . . . .
C71 C 0.8599(3) 0.9679(3) 0.5814(8) 0.067(3) Uani 1 1 d . . . . .
H71 H 0.859021 0.991074 0.544470 0.081 Uiso 1 1 calc R . . . .
C72 C 0.8807(3) 0.9686(3) 0.6675(9) 0.074(3) Uani 1 1 d . . . . .
C73 C 0.8885(3) 0.9317(3) 0.7083(8) 0.059(2) Uani 1 1 d . . . . .
H73 H 0.906906 0.930185 0.757172 0.071 Uiso 1 1 calc R . . . .
C74 C 0.8691(3) 0.8963(3) 0.6773(7) 0.063(3) Uani 1 1 d . . . . .
C75 C 0.8876(3) 1.0076(3) 0.7235(10) 0.072(3) Uani 1 1 d . . . . .
H75A H 0.895304 1.029238 0.681374 0.087 Uiso 1 1 calc R . . . .
H75B H 0.909745 1.003413 0.766880 0.087 Uiso 1 1 calc R . . . .
C76 C 0.8478(3) 1.0209(3) 0.7802(8) 0.066(2) Uani 1 1 d . . . . .
H76A H 0.855312 1.027439 0.843809 0.080 Uiso 1 1 calc R . . . .
H76B H 0.836447 1.045105 0.752065 0.080 Uiso 1 1 calc R . . . .
B1 B 0.6189(5) 0.8827(5) 0.7565(12) 0.150(12) Uani 1 1 d D . . . .
B2 B 0.7073(4) 0.7944(7) 0.3179(15) 0.172(9) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 2.035(10) . ?
Pd1 N2 2.027(8) . ?
Pd1 N3 2.005(9) . ?
Pd1 N4 2.029(9) . ?
F1 B1 1.28(2) . ?
F2 B1 1.37(3) . ?
F3 B1 1.3196(14) . ?
F5 B1 1.3199(14) . ?
F6 B2 1.350(12) . ?
F7 B2 1.335(13) . ?
F8 B2 1.355(13) . ?
F9 B2 1.351(12) . ?
N1 C1 1.330(16) . ?
N1 C5 1.318(15) . ?
N2 C28 1.309(14) . ?
N2 C32 1.332(13) . ?
N3 C39 1.372(13) . ?
N3 C43 1.355(14) . ?
N4 C50 1.343(19) . ?
N4 C54 1.318(15) . ?
C1 H1 0.9300 . ?
C1 C2 1.38(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.35(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.369(19) . ?
C4 C5 1.417(16) . ?
C4 C6 1.412(18) . ?
C5 H5 0.9300 . ?
C6 C7 1.439(16) . ?
C6 C11 1.447(18) . ?
C7 H7 0.9300 . ?
C7 C8 1.319(18) . ?
C8 H8 0.9300 . ?
C8 C9 1.429(17) . ?
C9 C10 1.361(16) . ?
C9 C12 1.493(19) . ?
C10 H10 0.9300 . ?
C10 C11 1.375(19) . ?
C11 H11 0.9300 . ?
C12 C13 1.388(16) . ?
C12 C17 1.390(16) . ?
C13 H13 0.9300 . ?
C13 C14 1.437(19) . ?
C14 C15 1.391(18) . ?
C14 C27 1.497(16) . ?
C15 H15 0.9300 . ?
C15 C16 1.411(17) . ?
C16 H16 0.9300 . ?
C16 C17 1.454(17) . ?
C17 C18 1.532(16) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.580(16) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.47(2) . ?
C20 C21 1.402(17) . ?
C20 C25 1.44(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.44(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.30(2) . ?
C23 C24 1.38(2) . ?
C23 C26 1.51(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.426(19) . ?
C25 C36 1.482(18) 7_556 ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.60(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28 0.9300 . ?
C28 C29 1.311(16) . ?
C29 H29 0.9300 . ?
C29 C30 1.404(18) . ?
C30 H30 0.9300 . ?
C30 C31 1.367(18) . ?
C31 C32 1.395(13) . ?
C31 C33 1.437(16) . ?
C32 H32 0.9300 . ?
C33 C34 1.380(14) . ?
C33 C38 1.374(19) . ?
C34 H34 0.9300 . ?
C34 C35 1.409(18) . ?
C35 H35 0.9300 . ?
C35 C36 1.35(2) . ?
C36 C37 1.403(16) . ?
C37 H37 0.9300 . ?
C37 C38 1.433(17) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.402(18) . ?
C40 H40 0.9300 . ?
C40 C41 1.348(18) . ?
C41 H41 0.9300 . ?
C41 C42 1.431(14) . ?
C42 C43 1.403(14) . ?
C42 C44 1.468(15) . ?
C43 H43 0.9300 . ?
C44 C45 1.405(15) . ?
C44 C49 1.402(14) . ?
C45 H45 0.9300 . ?
C45 C46 1.366(17) . ?
C46 H46 0.9300 . ?
C46 C47 1.411(16) . ?
C47 C48 1.423(13) . ?
C47 C74 1.486(15) 7_556 ?
C48 H48 0.9300 . ?
C48 C49 1.369(15) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C50 C51 1.42(2) . ?
C51 H51 0.9300 . ?
C51 C52 1.40(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.42(2) . ?
C53 C54 1.372(16) . ?
C53 C55 1.45(2) . ?
C54 H54 0.9300 . ?
C55 C56 1.47(2) . ?
C55 C60 1.33(2) . ?
C56 H56 0.9300 . ?
C56 C57 1.423(17) . ?
C57 H57 0.9300 . ?
C57 C58 1.356(17) . ?
C58 C59 1.409(15) . ?
C58 C61 1.517(15) . ?
C59 H59 0.9300 . ?
C59 C60 1.43(2) . ?
C60 H60 0.9300 . ?
C61 C62 1.406(14) . ?
C61 C66 1.436(16) . ?
C62 H62 0.9300 . ?
C62 C63 1.386(15) . ?
C63 C64 1.362(16) . ?
C63 C76 1.492(15) . ?
C64 H64 0.9300 . ?
C64 C65 1.367(14) . ?
C65 H65 0.9300 . ?
C65 C66 1.370(16) . ?
C66 C67 1.548(14) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.613(14) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 C69 1.484(14) . ?
C69 C70 1.410(15) . ?
C69 C74 1.387(16) . ?
C70 H70 0.9300 . ?
C70 C71 1.363(15) . ?
C71 H71 0.9300 . ?
C71 C72 1.415(18) . ?
C72 C73 1.375(16) . ?
C72 C75 1.533(16) . ?
C73 H73 0.9300 . ?
C73 C74 1.404(13) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.605(15) . ?
C76 H76A 0.9700 . ?
C76 H76B 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
N2 Pd1 N1 85.6(3) . . ?
N2 Pd1 N4 177.0(4) . . ?
N3 Pd1 N1 176.3(4) . . ?
N3 Pd1 N2 92.5(3) . . ?
N3 Pd1 N4 90.3(4) . . ?
N4 Pd1 N1 91.6(5) . . ?
C1 N1 Pd1 120.7(9) . . ?
C5 N1 Pd1 116.7(8) . . ?
C5 N1 C1 122.4(11) . . ?
C28 N2 Pd1 122.4(8) . . ?
C28 N2 C32 119.1(9) . . ?
C32 N2 Pd1 118.2(6) . . ?
C39 N3 Pd1 120.8(8) . . ?
C43 N3 Pd1 120.1(7) . . ?
C43 N3 C39 119.1(9) . . ?
C50 N4 Pd1 120.4(9) . . ?
C54 N4 Pd1 121.6(7) . . ?
C54 N4 C50 117.8(10) . . ?
N1 C1 H1 121.6 . . ?
N1 C1 C2 116.9(14) . . ?
C2 C1 H1 121.6 . . ?
C1 C2 H2 118.7 . . ?
C3 C2 C1 122.6(13) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.5(12) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 115.1(12) . . ?
C3 C4 C6 123.7(11) . . ?
C6 C4 C5 121.2(10) . . ?
N1 C5 C4 122.3(11) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C4 C6 C7 122.2(11) . . ?
C4 C6 C11 124.6(11) . . ?
C7 C6 C11 113.0(12) . . ?
C6 C7 H7 118.6 . . ?
C8 C7 C6 122.9(11) . . ?
C8 C7 H7 118.6 . . ?
C7 C8 H8 118.9 . . ?
C7 C8 C9 122.2(11) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 C12 121.0(10) . . ?
C10 C9 C8 118.0(13) . . ?
C10 C9 C12 121.0(10) . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(11) . . ?
C11 C10 H10 119.7 . . ?
C6 C11 H11 118.4 . . ?
C10 C11 C6 123.3(11) . . ?
C10 C11 H11 118.4 . . ?
C13 C12 C9 118.9(11) . . ?
C13 C12 C17 119.6(12) . . ?
C17 C12 C9 121.4(10) . . ?
C12 C13 H13 119.1 . . ?
C12 C13 C14 121.7(11) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C27 114.9(12) . . ?
C15 C14 C13 119.1(11) . . ?
C15 C14 C27 124.7(13) . . ?
C14 C15 H15 121.1 . . ?
C14 C15 C16 117.9(13) . . ?
C16 C15 H15 121.1 . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 121.9(11) . . ?
C17 C16 H16 119.0 . . ?
C12 C17 C16 117.4(10) . . ?
C12 C17 C18 124.4(11) . . ?
C16 C17 C18 115.3(10) . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
C17 C18 C19 110.4(9) . . ?
H18A C18 H18B 108.1 . . ?
C19 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
C18 C19 H19A 108.6 . . ?
C18 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 C18 114.6(10) . . ?
C20 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
C21 C20 C19 118.9(15) . . ?
C21 C20 C25 116.6(13) . . ?
C25 C20 C19 123.2(11) . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.5(15) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(13) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 118.9(16) . . ?
C22 C23 C26 121.1(15) . . ?
C24 C23 C26 119.8(17) . . ?
C23 C24 H24 118.9 . . ?
C23 C24 C25 122.1(17) . . ?
C25 C24 H24 118.9 . . ?
C20 C25 C36 123.2(12) . 7_556 ?
C24 C25 C20 116.6(12) . . ?
C24 C25 C36 120.0(15) . 7_556 ?
C23 C26 H26A 110.0 . . ?
C23 C26 H26B 110.0 . . ?
C23 C26 C27 108.7(12) . . ?
H26A C26 H26B 108.3 . . ?
C27 C26 H26A 110.0 . . ?
C27 C26 H26B 110.0 . . ?
C14 C27 C26 113.9(12) . . ?
C14 C27 H27A 108.8 . . ?
C14 C27 H27B 108.8 . . ?
C26 C27 H27A 108.8 . . ?
C26 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
N2 C28 H28 117.7 . . ?
N2 C28 C29 124.6(13) . . ?
C29 C28 H28 117.7 . . ?
C28 C29 H29 121.6 . . ?
C28 C29 C30 116.8(12) . . ?
C30 C29 H29 121.6 . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.5(10) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 C32 115.8(10) . . ?
C30 C31 C33 122.2(9) . . ?
C32 C31 C33 121.9(10) . . ?
N2 C32 C31 121.8(10) . . ?
N2 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C34 C33 C31 123.4(12) . . ?
C38 C33 C31 120.2(10) . . ?
C38 C33 C34 116.3(11) . . ?
C33 C34 H34 118.9 . . ?
C33 C34 C35 122.2(12) . . ?
C35 C34 H34 118.9 . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.1(11) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C25 121.1(12) . 7_556 ?
C35 C36 C37 119.3(12) . . ?
C37 C36 C25 119.4(14) . 7_556 ?
C36 C37 H37 120.9 . . ?
C36 C37 C38 118.2(12) . . ?
C38 C37 H37 120.9 . . ?
C33 C38 C37 122.6(11) . . ?
C33 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
N3 C39 H39 120.4 . . ?
N3 C39 C40 119.3(10) . . ?
C40 C39 H39 120.4 . . ?
C39 C40 H40 119.0 . . ?
C41 C40 C39 122.1(10) . . ?
C41 C40 H40 119.0 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.5(11) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 C44 122.5(10) . . ?
C43 C42 C41 116.2(10) . . ?
C43 C42 C44 121.3(8) . . ?
N3 C43 C42 123.7(9) . . ?
N3 C43 H43 118.2 . . ?
C42 C43 H43 118.2 . . ?
C45 C44 C42 119.4(9) . . ?
C49 C44 C42 122.4(9) . . ?
C49 C44 C45 118.2(9) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.2(9) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 118.5 . . ?
C45 C46 C47 123.1(9) . . ?
C47 C46 H46 118.5 . . ?
C46 C47 C48 115.4(9) . . ?
C46 C47 C74 123.5(8) . 7_556 ?
C48 C47 C74 121.1(8) . 7_556 ?
C47 C48 H48 119.0 . . ?
C49 C48 C47 122.0(9) . . ?
C49 C48 H48 119.0 . . ?
C44 C49 H49 119.6 . . ?
C48 C49 C44 120.8(9) . . ?
C48 C49 H49 119.6 . . ?
N4 C50 H50 119.1 . . ?
N4 C50 C51 121.8(16) . . ?
C51 C50 H50 119.1 . . ?
C50 C51 H51 121.7 . . ?
C52 C51 C50 116.6(18) . . ?
C52 C51 H51 121.7 . . ?
C51 C52 H52 120.2 . . ?
C51 C52 C53 119.7(17) . . ?
C53 C52 H52 120.2 . . ?
C52 C53 C55 119.1(13) . . ?
C54 C53 C52 115.4(13) . . ?
C54 C53 C55 124.1(13) . . ?
N4 C54 C53 125.6(11) . . ?
N4 C54 H54 117.2 . . ?
C53 C54 H54 117.2 . . ?
C53 C55 C56 115.3(16) . . ?
C60 C55 C53 123.2(14) . . ?
C60 C55 C56 121.3(13) . . ?
C55 C56 H56 123.0 . . ?
C57 C56 C55 113.9(14) . . ?
C57 C56 H56 123.0 . . ?
C56 C57 H57 117.9 . . ?
C58 C57 C56 124.1(12) . . ?
C58 C57 H57 117.9 . . ?
C57 C58 C59 121.2(11) . . ?
C57 C58 C61 122.6(10) . . ?
C59 C58 C61 116.2(11) . . ?
C58 C59 H59 122.0 . . ?
C58 C59 C60 116.0(13) . . ?
C60 C59 H59 122.0 . . ?
C55 C60 C59 123.5(14) . . ?
C55 C60 H60 118.3 . . ?
C59 C60 H60 118.3 . . ?
C62 C61 C58 121.0(10) . . ?
C62 C61 C66 116.6(9) . . ?
C66 C61 C58 121.9(9) . . ?
C61 C62 H62 117.8 . . ?
C63 C62 C61 124.3(11) . . ?
C63 C62 H62 117.8 . . ?
C62 C63 C76 120.1(10) . . ?
C64 C63 C62 114.9(10) . . ?
C64 C63 C76 124.3(10) . . ?
C63 C64 H64 119.3 . . ?
C63 C64 C65 121.4(10) . . ?
C65 C64 H64 119.3 . . ?
C64 C65 H65 118.3 . . ?
C64 C65 C66 123.5(11) . . ?
C66 C65 H65 118.3 . . ?
C61 C66 C67 123.6(9) . . ?
C65 C66 C61 115.9(9) . . ?
C65 C66 C67 118.3(10) . . ?
C66 C67 H67A 109.3 . . ?
C66 C67 H67B 109.3 . . ?
C66 C67 C68 111.8(8) . . ?
H67A C67 H67B 107.9 . . ?
C68 C67 H67A 109.3 . . ?
C68 C67 H67B 109.3 . . ?
C67 C68 H68A 109.4 . . ?
C67 C68 H68B 109.4 . . ?
H68A C68 H68B 108.0 . . ?
C69 C68 C67 111.0(8) . . ?
C69 C68 H68A 109.4 . . ?
C69 C68 H68B 109.4 . . ?
C70 C69 C68 116.8(10) . . ?
C74 C69 C68 126.7(10) . . ?
C74 C69 C70 114.8(9) . . ?
C69 C70 H70 118.6 . . ?
C71 C70 C69 122.7(10) . . ?
C71 C70 H70 118.6 . . ?
C70 C71 H71 120.0 . . ?
C70 C71 C72 120.0(10) . . ?
C72 C71 H71 120.0 . . ?
C71 C72 C75 123.0(11) . . ?
C73 C72 C71 116.6(10) . . ?
C73 C72 C75 119.5(12) . . ?
C72 C73 H73 119.5 . . ?
C72 C73 C74 121.1(10) . . ?
C74 C73 H73 119.5 . . ?
C69 C74 C47 122.0(9) . 7_556 ?
C69 C74 C73 121.2(10) . . ?
C73 C74 C47 116.4(10) . 7_556 ?
C72 C75 H75A 109.2 . . ?
C72 C75 H75B 109.2 . . ?
C72 C75 C76 112.0(8) . . ?
H75A C75 H75B 107.9 . . ?
C76 C75 H75A 109.2 . . ?
C76 C75 H75B 109.2 . . ?
C63 C76 C75 111.5(8) . . ?
C63 C76 H76A 109.3 . . ?
C63 C76 H76B 109.3 . . ?
C75 C76 H76A 109.3 . . ?
C75 C76 H76B 109.3 . . ?
H76A C76 H76B 108.0 . . ?
F1 B1 F2 110.9(14) . . ?
F1 B1 F3 118.6(15) . . ?
F1 B1 F5 118(2) . . ?
F3 B1 F2 108.3(18) . . ?
F3 B1 F5 87.6(15) . . ?
F5 B1 F2 110.9(17) . . ?
F6 B2 F8 89.1(14) . . ?
F6 B2 F9 165(3) . . ?
F7 B2 F6 91.8(15) . . ?
F7 B2 F8 126(3) . . ?
F7 B2 F9 98.6(14) . . ?
F9 B2 F8 93.5(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N1 C1 C2 174.2(10) . . . . ?
Pd1 N1 C5 C4 -172.1(8) . . . . ?
Pd1 N2 C28 C29 -165.6(11) . . . . ?
Pd1 N2 C32 C31 165.9(8) . . . . ?
Pd1 N3 C39 C40 -179.4(7) . . . . ?
Pd1 N3 C43 C42 -179.2(7) . . . . ?
Pd1 N4 C50 C51 165.2(17) . . . . ?
Pd1 N4 C54 C53 177.1(12) . . . . ?
N1 C1 C2 C3 0(2) . . . . ?
N2 C28 C29 C30 -4(2) . . . . ?
N3 C39 C40 C41 -2.5(16) . . . . ?
N4 C50 C51 C52 18(3) . . . . ?
C1 N1 C5 C4 3.2(16) . . . . ?
C1 C2 C3 C4 -1(3) . . . . ?
C2 C3 C4 C5 3(2) . . . . ?
C2 C3 C4 C6 -177.4(14) . . . . ?
C3 C4 C5 N1 -4.3(16) . . . . ?
C3 C4 C6 C7 -36.7(17) . . . . ?
C3 C4 C6 C11 147.8(13) . . . . ?
C4 C6 C7 C8 -179.8(11) . . . . ?
C4 C6 C11 C10 179.7(10) . . . . ?
C5 N1 C1 C2 -1.0(17) . . . . ?
C5 C4 C6 C7 142.5(11) . . . . ?
C5 C4 C6 C11 -33.0(16) . . . . ?
C6 C4 C5 N1 176.4(10) . . . . ?
C6 C7 C8 C9 2.6(18) . . . . ?
C7 C6 C11 C10 3.8(15) . . . . ?
C7 C8 C9 C10 -1.0(16) . . . . ?
C7 C8 C9 C12 179.5(11) . . . . ?
C8 C9 C10 C11 0.9(15) . . . . ?
C8 C9 C12 C13 36.3(15) . . . . ?
C8 C9 C12 C17 -139.3(11) . . . . ?
C9 C10 C11 C6 -2.6(17) . . . . ?
C9 C12 C13 C14 -176.2(10) . . . . ?
C9 C12 C17 C16 -171.5(9) . . . . ?
C9 C12 C17 C18 28.6(16) . . . . ?
C10 C9 C12 C13 -143.2(10) . . . . ?
C10 C9 C12 C17 41.2(15) . . . . ?
C11 C6 C7 C8 -3.8(16) . . . . ?
C12 C9 C10 C11 -179.6(10) . . . . ?
C12 C13 C14 C15 -12.3(18) . . . . ?
C12 C13 C14 C27 155.0(12) . . . . ?
C12 C17 C18 C19 60.2(16) . . . . ?
C13 C12 C17 C16 12.9(14) . . . . ?
C13 C12 C17 C18 -147.0(11) . . . . ?
C13 C14 C15 C16 11.4(18) . . . . ?
C13 C14 C27 C26 -95.5(17) . . . . ?
C14 C15 C16 C17 1.2(18) . . . . ?
C15 C14 C27 C26 71(2) . . . . ?
C15 C16 C17 C12 -13.6(16) . . . . ?
C15 C16 C17 C18 148.1(11) . . . . ?
C16 C17 C18 C19 -100.1(12) . . . . ?
C17 C12 C13 C14 -0.5(16) . . . . ?
C17 C18 C19 C20 27.8(17) . . . . ?
C18 C19 C20 C21 -103.7(14) . . . . ?
C18 C19 C20 C25 62.6(16) . . . . ?
C19 C20 C21 C22 151.9(12) . . . . ?
C19 C20 C25 C24 -151.6(11) . . . . ?
C19 C20 C25 C36 23.0(17) . . . 7_556 ?
C20 C21 C22 C23 -3(2) . . . . ?
C21 C20 C25 C24 15.0(15) . . . . ?
C21 C20 C25 C36 -170.4(10) . . . 7_556 ?
C21 C22 C23 C24 21(2) . . . . ?
C21 C22 C23 C26 -154.6(13) . . . . ?
C22 C23 C24 C25 -21(2) . . . . ?
C22 C23 C26 C27 79.7(18) . . . . ?
C23 C24 C25 C20 2.6(17) . . . . ?
C23 C24 C25 C36 -172.2(12) . . . 7_556 ?
C23 C26 C27 C14 18(2) . . . . ?
C24 C23 C26 C27 -96.1(18) . . . . ?
C25 C20 C21 C22 -15.3(16) . . . . ?
C25 C36 C37 C38 178.5(12) 7_556 . . . ?
C26 C23 C24 C25 154.5(13) . . . . ?
C27 C14 C15 C16 -154.5(14) . . . . ?
C28 N2 C32 C31 -7.8(15) . . . . ?
C28 C29 C30 C31 1(2) . . . . ?
C29 C30 C31 C32 -1.2(17) . . . . ?
C29 C30 C31 C33 -177.7(11) . . . . ?
C30 C31 C32 N2 4.6(15) . . . . ?
C30 C31 C33 C34 -47.3(16) . . . . ?
C30 C31 C33 C38 131.5(12) . . . . ?
C31 C33 C34 C35 -178.1(10) . . . . ?
C31 C33 C38 C37 -177.4(10) . . . . ?
C32 N2 C28 C29 7.8(19) . . . . ?
C32 C31 C33 C34 136.4(12) . . . . ?
C32 C31 C33 C38 -44.7(15) . . . . ?
C33 C31 C32 N2 -178.9(9) . . . . ?
C33 C34 C35 C36 -4.6(19) . . . . ?
C34 C33 C38 C37 1.5(17) . . . . ?
C34 C35 C36 C25 -174.1(12) . . . 7_556 ?
C34 C35 C36 C37 1.2(19) . . . . ?
C35 C36 C37 C38 3.1(19) . . . . ?
C36 C37 C38 C33 -4.6(18) . . . . ?
C38 C33 C34 C35 3.1(17) . . . . ?
C39 N3 C43 C42 2.8(14) . . . . ?
C39 C40 C41 C42 5.0(16) . . . . ?
C40 C41 C42 C43 -3.5(14) . . . . ?
C40 C41 C42 C44 175.0(9) . . . . ?
C41 C42 C43 N3 -0.4(14) . . . . ?
C41 C42 C44 C45 -19.9(13) . . . . ?
C41 C42 C44 C49 158.6(10) . . . . ?
C42 C44 C45 C46 -178.8(9) . . . . ?
C42 C44 C49 C48 174.8(9) . . . . ?
C43 N3 C39 C40 -1.4(14) . . . . ?
C43 C42 C44 C45 158.4(9) . . . . ?
C43 C42 C44 C49 -23.0(14) . . . . ?
C44 C42 C43 N3 -178.9(8) . . . . ?
C44 C45 C46 C47 0.8(16) . . . . ?
C45 C44 C49 C48 -6.6(14) . . . . ?
C45 C46 C47 C48 -0.4(15) . . . . ?
C45 C46 C47 C74 178.6(9) . . . 7_556 ?
C46 C47 C48 C49 -3.6(14) . . . . ?
C47 C48 C49 C44 7.2(15) . . . . ?
C49 C44 C45 C46 2.6(14) . . . . ?
C50 N4 C54 C53 -8(2) . . . . ?
C50 C51 C52 C53 -8(3) . . . . ?
C51 C52 C53 C54 -7(3) . . . . ?
C51 C52 C53 C55 -174(2) . . . . ?
C52 C53 C54 N4 16(3) . . . . ?
C52 C53 C55 C56 -84(2) . . . . ?
C52 C53 C55 C60 100(2) . . . . ?
C53 C55 C56 C57 -177.3(11) . . . . ?
C53 C55 C60 C59 177.8(13) . . . . ?
C54 N4 C50 C51 -10(3) . . . . ?
C54 C53 C55 C56 109.6(18) . . . . ?
C54 C53 C55 C60 -66(2) . . . . ?
C55 C53 C54 N4 -177.4(15) . . . . ?
C55 C56 C57 C58 -0.4(16) . . . . ?
C56 C55 C60 C59 3(2) . . . . ?
C56 C57 C58 C59 1.6(17) . . . . ?
C56 C57 C58 C61 -176.0(10) . . . . ?
C57 C58 C59 C60 -0.8(18) . . . . ?
C57 C58 C61 C62 33.2(15) . . . . ?
C57 C58 C61 C66 -138.0(11) . . . . ?
C58 C59 C60 C55 -1(2) . . . . ?
C58 C61 C62 C63 -171.7(10) . . . . ?
C58 C61 C66 C65 -174.2(9) . . . . ?
C58 C61 C66 C67 23.1(15) . . . . ?
C59 C58 C61 C62 -144.6(11) . . . . ?
C59 C58 C61 C66 44.2(14) . . . . ?
C60 C55 C56 C57 -1.7(18) . . . . ?
C61 C58 C59 C60 177.0(11) . . . . ?
C61 C62 C63 C64 -15.1(15) . . . . ?
C61 C62 C63 C76 155.4(10) . . . . ?
C61 C66 C67 C68 59.9(14) . . . . ?
C62 C61 C66 C65 14.2(14) . . . . ?
C62 C61 C66 C67 -148.5(10) . . . . ?
C62 C63 C64 C65 16.0(15) . . . . ?
C62 C63 C76 C75 -91.9(12) . . . . ?
C63 C64 C65 C66 -1.8(17) . . . . ?
C64 C63 C76 C75 77.6(13) . . . . ?
C64 C65 C66 C61 -13.9(15) . . . . ?
C64 C65 C66 C67 149.7(10) . . . . ?
C65 C66 C67 C68 -102.4(11) . . . . ?
C66 C61 C62 C63 0.0(15) . . . . ?
C66 C67 C68 C69 30.7(13) . . . . ?
C67 C68 C69 C70 -106.6(10) . . . . ?
C67 C68 C69 C74 57.5(13) . . . . ?
C68 C69 C70 C71 150.3(10) . . . . ?
C68 C69 C74 C47 23.9(14) . . . 7_556 ?
C68 C69 C74 C73 -148.6(10) . . . . ?
C69 C70 C71 C72 1.0(16) . . . . ?
C70 C69 C74 C47 -171.8(8) . . . 7_556 ?
C70 C69 C74 C73 15.8(13) . . . . ?
C70 C71 C72 C73 14.0(15) . . . . ?
C70 C71 C72 C75 -154.7(10) . . . . ?
C71 C72 C73 C74 -13.8(14) . . . . ?
C71 C72 C75 C76 78.7(13) . . . . ?
C72 C73 C74 C47 -174.2(9) . . . 7_556 ?
C72 C73 C74 C69 -1.3(14) . . . . ?
C72 C75 C76 C63 11.7(15) . . . . ?
C73 C72 C75 C76 -89.7(12) . . . . ?
C74 C47 C48 C49 177.4(9) 7_556 . . . ?
C74 C69 C70 C71 -15.7(15) . . . . ?
C75 C72 C73 C74 155.3(9) . . . . ?
C76 C63 C64 C65 -154.0(10) . . . . ?

_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 0.000 0.000 -0.101 370.3 80.6 ?
2 -0.672 -0.747 -0.477 3711.9 850.4 ?
3 0.500 0.500 -0.173 370.3 80.4 ?


_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 1.222
_oxdiff_exptl_absorpt_empirical_full_min 0.769
####################################################################### 
# 
# 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_Pd2_dppp2_(rac)-4_2_OTf_4
_database_code_depnum_ccdc_archive 'CCDC 1893945'
loop_
_audit_author_name
_audit_author_address
'Kari Rissanen'
;University of Jyv?skyl?
Finland
;
_audit_update_record             
;
2019-01-28 deposited with the CCDC.	2019-03-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT260_Pd2_dppp2{rac-4}2_OTf_4 
;
PROBLEM: Large Average Ueq of Residue Including        S5      0.219 Check 
RESPONSE: This is due to triflate anion disorder
;
_vrf_PLAT234_Pd2_dppp2{rac-4}2_OTf_4 
;
PROBLEM: Large Hirshfeld Difference F8       --C144     .       0.28 Ang.  
RESPONSE: This is due to triflate anion disorder
;
_vrf_PLAT411_Pd2_dppp2{rac-4}2_OTf_4 
;
PROBLEM: Short Inter H...H Contact  H11      ..H14G     .       1.83 Ang.  
RESPONSE: This is due to solvent disorder
;
# end Validation Reply Form
_audit_creation_date             2019-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C130 H112 N4 P4 Pd2), 8(C F3 O3 S), 3(C4 H8 O)'
_chemical_formula_sum            'C280 H248 F24 N8 O27 P8 Pd4 S8'
_chemical_formula_weight         5542.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H40 N2 O3 Pd2 P2 S1 F3'
_chemical_oxdiff_usercomment     'THF+ MeOH + DCM + ACN and CP'
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'
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'
P P 0.2955 0.4335 '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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   46.6905(8)
_cell_length_b                   26.3232(3)
_cell_length_c                   31.9982(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.750(2)
_cell_angle_gamma                90
_cell_volume                     38968.0(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34893
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      76.0900
_cell_measurement_theta_min      2.4150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.653
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018) Numerical absorption correction based on gaussian integration over 			a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    0.945
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             11392
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
30 -1 1 0.0155
8 2 19 0.0823
-17 -2 -15 0.0960
7 -15 -9 0.1364
-3 17 3 0.1115
-14 -4 19 0.0895
14 -2 -19 0.1266
7 15 -10 0.1291
-4 -16 6 0.1356
-29 1 -2 0.0592
-20 3 17 0.1085
-14 3 -17 0.0947
-18 -11 -9 0.0991
11 10 14 0.0877
4 17 3 0.0994
-7 12 15 0.1059

_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.079
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
29.9933 -0.9966 1.0024 -0.6673 -0.6839 -0.3228
8.0072 2.0009 19.0016 -0.4968 -0.4836 0.7220
-17.0030 -2.0020 -15.0024 0.5902 0.6527 -0.4486
6.9966 -15.0009 -9.0044 -0.5584 0.5391 -0.6217
-3.0010 17.0017 3.0053 0.6917 -0.6476 0.3452
-13.9863 -4.0024 18.9977 -0.2997 0.2811 0.9164
13.9874 -1.9983 -18.9996 0.0536 -0.0393 -0.9815
6.9904 15.0028 -9.9946 0.6940 -0.6590 -0.3382
-3.9930 -16.0025 5.9945 -0.7075 0.6728 0.1246
-28.9941 0.9968 -2.0023 0.6692 0.6713 0.2692
-19.9871 2.9978 16.9994 0.1522 0.1639 0.9795
-14.0057 2.9990 -17.0005 0.7788 0.4023 -0.5134
-17.9980 -11.0033 -9.0053 0.1093 0.9721 -0.2834
11.0024 10.0023 14.0044 -0.1192 -0.8214 0.5643
3.9973 17.0025 3.0059 0.5507 -0.8140 0.2627
-6.9930 12.0004 15.0035 0.3034 -0.4854 0.8401

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            109627
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.749
_diffrn_reflns_theta_max         66.749
_diffrn_reflns_theta_min         2.305
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_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 -68.00 29.00 1.00 7.50 -- -41.78 57.00 30.00 97 2 ω -109.00 -22.00 1.00 7.50 -- -41.78 -57.00 120.00 87 3 ω -69.00 30.00 1.00 7.50 -- -41.78 57.00 -90.00 99 4 ω -95.00 -4.00 1.00 7.50 -- -41.78 125.00 30.00 91 5 ω 33.00 109.00 1.00 45.00 -- 112.00 -94.00 -90.00 76 6 ω 47.00 116.00 1.00 45.00 -- 112.00-111.00-180.00 69 7 ω 45.00 140.00 1.00 45.00 -- 112.00 -30.00-150.00 95 8 ω 43.00 93.00 1.00 45.00 -- 112.00 -61.00 -60.00 50 9 ω 36.00 136.00 1.00 45.00 -- 112.00 -30.00 30.00 100 10 ω 105.00 141.00 1.00 45.00 -- 112.00 -61.00 -60.00 36 11 ω 88.00 177.00 1.00 45.00 -- 112.00 45.00 30.00 89 12 ω 104.00 178.00 1.00 45.00 -- 112.00 111.00 -30.00 74 13 ω 61.00 136.00 1.00 45.00 -- 112.00 -77.00 0.00 75'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0201519000
_diffrn_orient_matrix_UB_12      0.0410117000
_diffrn_orient_matrix_UB_13      -0.0219722000
_diffrn_orient_matrix_UB_21      -0.0237668000
_diffrn_orient_matrix_UB_22      -0.0403072000
_diffrn_orient_matrix_UB_23      -0.0111917000
_diffrn_orient_matrix_UB_31      -0.0118016000
_diffrn_orient_matrix_UB_32      0.0108273000
_diffrn_orient_matrix_UB_33      0.0418323000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                25716
_reflns_number_total             34510
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_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 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         4.275
_refine_diff_density_min         -1.553
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1732
_refine_ls_number_reflns         34510
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0815
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1935P)²+33.9101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2423
_refine_ls_wR_factor_ref         0.2681
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C145-S2
 1.83 with sigma of 0.01
 C146-S1
 1.83 with sigma of 0.01
 C145-F4
 1.39 with sigma of 0.01
 C145-F5
 1.39 with sigma of 0.01
 C146-F6
 1.39 with sigma of 0.01
 F1-C146
 1.39 with sigma of 0.01
 F8-C144
 1.39 with sigma of 0.01
 C144-F9
 1.39 with sigma of 0.01
 C144-F8
 1.39 with sigma of 0.01
 C144-F7
 1.39 with sigma of 0.01
 C135-C134
 1.54 with sigma of 0.01
 C133-C132
 1.54 with sigma of 0.01
 C134-C133
 1.54 with sigma of 0.01
 C140-O16
 1.43 with sigma of 0.01
 C142-C141
 1.54 with sigma of 0.02
 C141-C140
 1.54 with sigma of 0.02
 C142-C143
 1.54 with sigma of 0.02
 C139-O18
 1.43 with sigma of 0.01
 C136-C137
 1.54 with sigma of 0.01
 C137-C138
 1.54 with sigma of 0.01
 C138-C139
 1.54 with sigma of 0.01
 O8-S5
 1.43 with sigma of 0.001
 S5-O7
 1.43 with sigma of 0.001
 O9-S5
 1.48 with sigma of 0.001
 C144-S5
 1.83 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C136) \\sim Ueq, Uanis(C137) \\sim Ueq, Uanis(C138) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(C145) \\sim Ueq, Uanis(C146) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C144) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F7) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
Uanis(C134) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C133) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(S5) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.01
Uanis(O16) = Uanis(C140) = Uanis(C141) = Uanis(C142) = Uanis(C143)
4. Others
 Fixed Sof: S1(0.5) S2(0.5) F1(0.5) F2(0.5) F3(0.5) F4(0.5) F5(0.5) F6(0.5)
 O1(0.5) O2(0.5) O3(0.5) O4(0.5) O5(0.5) O6(0.5) O16(0.5) O17(0.5) O18(0.5)
 C132(0.5) H13I(0.5) H13J(0.5) C133(0.5) H13K(0.5) H13L(0.5) C134(0.5)
 H13M(0.5) H13N(0.5) C135(0.5) H13O(0.5) H13P(0.5) C136(0.5) H13A(0.5)
 H13B(0.5) C137(0.5) H13C(0.5) H13D(0.5) C138(0.5) H13E(0.5) H13F(0.5)
 C139(0.5) H13G(0.5) H13H(0.5) C140(0.5) H14A(0.5) H14B(0.5) C141(0.5)
 H14C(0.5) H14D(0.5) C142(0.5) H14E(0.5) H14F(0.5) C143(0.5) H14G(0.5)
 H14H(0.5) C145(0.5) C146(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C26(H26A,H26B), C27(H27A,H27B), C56(H56A,
 H56B), C57(H57A,H57B), C64(H64A,H64B), C65(H65A,H65B), C89(H89A,H89B),
 C90(H90A,H90B), C91(H91A,H91B), C117(H11A,H11B), C118(H11C,H11D), C119(H11E,
 H11F), C132(H13I,H13J), C133(H13K,H13L), C134(H13M,H13N), C135(H13O,H13P),
 C136(H13A,H13B), C137(H13C,H13D), C138(H13E,H13F), C139(H13G,H13H), C140(H14A,
 H14B), C141(H14C,H14D), C142(H14E,H14F), C143(H14G,H14H)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C15(H15), C16(H16), C22(H22), C24(H24), C25(H25), C29(H29), C30(H30), C32(H32),
  C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
 C42(H42), C43(H43), C45(H45), C46(H46), C48(H48), C49(H49), C51(H51), C53(H53),
  C54(H54), C60(H60), C62(H62), C63(H63), C67(H67), C68(H68), C70(H70),
 C71(H71), C73(H73), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78), C79(H79),
  C80(H80), C81(H81), C83(H83), C84(H84), C85(H85), C86(H86), C87(H87),
 C93(H93), C94(H94), C95(H95), C96(H96), C97(H97), C99(H99), C100(H100),
 C102(H102), C103(H103), C104(H104), C106(H106), C107(H107), C108(H108),
 C109(H109), C110(H110), C112(H112), C113(H113), C114(H114), C115(H115),
 C116(H116), C121(H121), C122(H122), C123(H123), C124(H124), C125(H125),
 C127(H127), C128(H128), C129(H129), C130(H130), C131(H131)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.18018(2) 0.39246(2) 0.93316(2) 0.04772(12) Uani 1 1 d . . . . .
Pd2 Pd 0.47278(2) 0.18212(2) 0.54201(2) 0.05008(12) Uani 1 1 d . . . . .
S1 S 0.28126(7) 0.32048(11) 1.01008(9) 0.0635(6) Uani 0.5 1 d D . P A 1
S2 S 0.31826(9) 0.38844(17) 1.00717(17) 0.0941(11) Uani 0.5 1 d D . P B 2
S3 S 0.37915(3) -0.06691(6) 0.66549(5) 0.0706(4) Uani 1 1 d . . . . .
S4 S 0.39807(3) 0.10368(5) 0.47332(5) 0.0623(3) Uani 1 1 d . . . . .
S5 S 0.45919(7) 0.26420(19) 0.83068(14) 0.183(2) Uani 1 1 d D U . . .
P1 P 0.49677(3) 0.10797(5) 0.53698(4) 0.0492(3) Uani 1 1 d . . . . .
P2 P 0.48971(3) 0.21214(5) 0.48367(5) 0.0562(3) Uani 1 1 d . . . . .
P3 P 0.17279(3) 0.47087(5) 0.95976(4) 0.0518(3) Uani 1 1 d . . . . .
P4 P 0.14355(3) 0.35659(5) 0.96340(4) 0.0500(3) Uani 1 1 d . . . . .
F1 F 0.3090(3) 0.3947(4) 0.9766(3) 0.113(4) Uani 0.5 1 d D . P A 1
F2 F 0.2876(2) 0.3328(5) 0.9336(4) 0.070(3) Uani 0.5 1 d . . P A 1
F3 F 0.3010(2) 0.3366(6) 0.9379(4) 0.084(3) Uani 0.5 1 d . . P B 2
F4 F 0.3374(3) 0.3971(6) 0.9345(4) 0.153(5) Uani 0.5 1 d D . P . .
F5 F 0.3452(4) 0.3225(5) 0.9677(4) 0.141(5) Uani 0.5 1 d D . P B 2
F6 F 0.32781(14) 0.3190(3) 0.9773(2) 0.0614(18) Uani 0.5 1 d D . P A 1
F7 F 0.4579(3) 0.2765(6) 0.7560(4) 0.267(5) Uani 1 1 d D U . . .
F8 F 0.5037(4) 0.2915(7) 0.7981(6) 0.354(9) Uani 1 1 d D U . . .
F9 F 0.47719(17) 0.2095(3) 0.7877(3) 0.170(3) Uani 1 1 d D . . . .
F10 F 0.37403(9) 0.19034(15) 0.44937(16) 0.0938(13) Uani 1 1 d . . . . .
F11 F 0.34854(9) 0.12556(18) 0.42724(15) 0.0946(12) Uani 1 1 d . . . . .
F12 F 0.38611(11) 0.1450(2) 0.39804(14) 0.1099(16) Uani 1 1 d . . . . .
F13 F 0.4008(2) -0.1265(4) 0.7247(4) 0.234(5) Uani 1 1 d . . . . .
F14 F 0.42708(14) -0.1195(3) 0.6738(2) 0.141(2) Uani 1 1 d . . . . .
F15 F 0.4250(2) -0.0591(3) 0.7198(3) 0.189(4) Uani 1 1 d . . . . .
O1 O 0.2997(2) 0.3299(6) 1.0504(2) 0.092(4) Uani 0.5 1 d . . P A 1
O2 O 0.25484(14) 0.3502(3) 1.0103(2) 0.069(3) Uani 0.5 1 d . . P A 1
O3 O 0.2801(3) 0.2710(3) 0.9921(3) 0.111(5) Uani 0.5 1 d . . P A 1
O4 O 0.29481(16) 0.4192(3) 0.9956(2) 0.0601(18) Uani 0.5 1 d . . P B 2
O5 O 0.3085(2) 0.3471(5) 1.0349(6) 0.125(6) Uani 0.5 1 d . . P B 2
O6 O 0.3468(3) 0.4098(5) 1.0252(4) 0.115(4) Uani 0.5 1 d . . P B 2
O7 O 0.43000(9) 0.2464(3) 0.8240(4) 0.168(4) Uani 1 1 d D . . . .
O8 O 0.47881(10) 0.2517(2) 0.86741(13) 0.0991(16) Uani 1 1 d D . . . .
O9 O 0.4580(4) 0.3203(2) 0.8333(6) 0.286(8) Uani 1 1 d D U . . .
O10 O 0.36151(12) -0.0421(2) 0.69223(18) 0.1023(18) Uani 1 1 d . . . . .
O11 O 0.36535(11) -0.10400(19) 0.63833(18) 0.0899(15) Uani 1 1 d . . . . .
O12 O 0.39423(12) -0.0311(2) 0.6404(2) 0.1088(19) Uani 1 1 d . . . . .
O13 O 0.38293(9) 0.10541(16) 0.50946(14) 0.0683(10) Uani 1 1 d . . . . .
O14 O 0.39851(12) 0.05456(18) 0.45349(17) 0.0885(14) Uani 1 1 d . . . . .
O15 O 0.42548(9) 0.13025(16) 0.47906(15) 0.0723(11) Uani 1 1 d . . . . .
O16 O 0.3009(3) 0.2526(4) 0.5231(5) 0.124(3) Uani 0.5 1 d D . P . .
O17 O 0.2568(4) 0.3336(5) 0.8066(5) 0.126(5) Uani 0.5 1 d . . P . .
O18 O 0.4540(2) -0.0556(4) 0.8815(3) 0.094(3) Uani 0.5 1 d D . P . .
N1 N 0.44811(9) 0.24740(17) 0.54857(17) 0.0616(11) Uani 1 1 d . . . . .
N2 N 0.45597(9) 0.15851(17) 0.59658(14) 0.0556(10) Uani 1 1 d . . . . .
N3 N 0.19160(9) 0.32287(15) 0.90725(13) 0.0495(9) Uani 1 1 d . . . . .
N4 N 0.21325(9) 0.42306(15) 0.90268(13) 0.0510(9) Uani 1 1 d . . . . .
C1 C 0.45783(13) 0.2849(2) 0.5753(2) 0.0717(16) Uani 1 1 d . . . . .
H1 H 0.477242 0.284938 0.586638 0.086 Uiso 1 1 calc R . . . .
C2 C 0.44034(12) 0.3233(2) 0.5866(2) 0.0732(17) Uani 1 1 d . . . . .
H2 H 0.447961 0.348590 0.605154 0.088 Uiso 1 1 calc R . . . .
C3 C 0.41096(13) 0.3240(2) 0.5700(2) 0.0669(15) Uani 1 1 d . . . . .
C4 C 0.40156(13) 0.2854(2) 0.5420(2) 0.0718(16) Uani 1 1 d . . . . .
H4 H 0.382347 0.284608 0.529726 0.086 Uiso 1 1 calc R . . . .
C5 C 0.42029(12) 0.2482(2) 0.5322(2) 0.0688(15) Uani 1 1 d . . . . .
H5 H 0.413280 0.222719 0.513374 0.083 Uiso 1 1 calc R . . . .
C6 C 0.39112(13) 0.3629(2) 0.5835(2) 0.0699(16) Uani 1 1 d . . . . .
C7 C 0.40184(13) 0.4113(2) 0.5964(2) 0.0705(16) Uani 1 1 d . . . . .
H7 H 0.421013 0.419458 0.594564 0.085 Uiso 1 1 calc R . . . .
C8 C 0.38406(13) 0.4468(2) 0.6117(2) 0.0687(15) Uani 1 1 d . . . . .
H8 H 0.391339 0.478596 0.620246 0.082 Uiso 1 1 calc R . . . .
C9 C 0.35459(13) 0.4348(2) 0.6145(2) 0.0657(15) Uani 1 1 d . . . . .
C10 C 0.34458(14) 0.3879(2) 0.6017(2) 0.0720(16) Uani 1 1 d . . . . .
H10 H 0.325401 0.379525 0.603168 0.086 Uiso 1 1 calc R . . . .
C11 C 0.36285(13) 0.3520(2) 0.5861(2) 0.0756(17) Uani 1 1 d . . . . .
H11 H 0.355527 0.320238 0.577488 0.091 Uiso 1 1 calc R . . . .
C12 C 0.33535(12) 0.4729(2) 0.63050(19) 0.0595(13) Uani 1 1 d . . . . .
C13 C 0.33716(15) 0.5241(2) 0.61756(19) 0.0690(16) Uani 1 1 d . . . . .
H13 H 0.349043 0.532196 0.597432 0.083 Uiso 1 1 calc R . . . .
C14 C 0.32187(14) 0.5619(2) 0.6339(2) 0.0690(16) Uani 1 1 d . . . . .
C15 C 0.29981(14) 0.5478(3) 0.6566(2) 0.0725(17) Uani 1 1 d . . . . .
H15 H 0.286506 0.571876 0.663106 0.087 Uiso 1 1 calc R . . . .
C16 C 0.29768(12) 0.4982(3) 0.66940(18) 0.0660(15) Uani 1 1 d . . . . .
H16 H 0.282370 0.489032 0.683628 0.079 Uiso 1 1 calc R . . . .
C17 C 0.31769(11) 0.4615(2) 0.66174(18) 0.0593(13) Uani 1 1 d . . . . .
C18 C 0.32369(13) 0.4193(2) 0.6932(2) 0.0713(16) Uani 1 1 d . . . . .
H18A H 0.327632 0.388441 0.678471 0.086 Uiso 1 1 calc R . . . .
H18B H 0.306564 0.413505 0.706660 0.086 Uiso 1 1 calc R . . . .
C19 C 0.34987(13) 0.4307(2) 0.7281(2) 0.0719(16) Uani 1 1 d . . . . .
H19A H 0.345427 0.417754 0.754820 0.086 Uiso 1 1 calc R . . . .
H19B H 0.366689 0.412526 0.721168 0.086 Uiso 1 1 calc R . . . .
C20 C 0.35727(11) 0.4861(2) 0.73302(19) 0.0626(13) Uani 1 1 d . . . . .
C21 C 0.34016(11) 0.5225(2) 0.75032(18) 0.0618(14) Uani 1 1 d . . . . .
C22 C 0.34085(13) 0.5734(2) 0.7374(2) 0.0657(14) Uani 1 1 d . . . . .
H22 H 0.329952 0.597408 0.749630 0.079 Uiso 1 1 calc R . . . .
C23 C 0.35757(14) 0.5889(3) 0.7065(2) 0.0758(17) Uani 1 1 d . . . . .
C24 C 0.37935(14) 0.5561(3) 0.6979(2) 0.0799(19) Uani 1 1 d . . . . .
H24 H 0.394258 0.567920 0.683936 0.096 Uiso 1 1 calc R . . . .
C25 C 0.37872(12) 0.5052(3) 0.7104(2) 0.0731(17) Uani 1 1 d . . . . .
H25 H 0.392996 0.483315 0.703554 0.088 Uiso 1 1 calc R . . . .
C26 C 0.34848(18) 0.6335(3) 0.6788(3) 0.093(2) Uani 1 1 d . . . . .
H26A H 0.365351 0.653741 0.675154 0.111 Uiso 1 1 calc R . . . .
H26B H 0.335416 0.654683 0.692294 0.111 Uiso 1 1 calc R . . . .
C27 C 0.33293(19) 0.6162(2) 0.6339(2) 0.085(2) Uani 1 1 d . . . . .
H27A H 0.316819 0.638834 0.625206 0.102 Uiso 1 1 calc R . . . .
H27B H 0.346424 0.619198 0.613499 0.102 Uiso 1 1 calc R . . . .
C28 C 0.31887(11) 0.5082(2) 0.77965(17) 0.0567(12) Uani 1 1 d . . . . .
C29 C 0.29109(11) 0.5283(2) 0.77347(17) 0.0561(12) Uani 1 1 d . . . . .
H29 H 0.286051 0.551285 0.751679 0.067 Uiso 1 1 calc R . . . .
C30 C 0.27074(11) 0.5145(2) 0.79929(17) 0.0561(12) Uani 1 1 d . . . . .
H30 H 0.252291 0.528490 0.794909 0.067 Uiso 1 1 calc R . . . .
C31 C 0.27804(11) 0.4795(2) 0.83191(17) 0.0564(12) Uani 1 1 d . . . . .
C32 C 0.30623(11) 0.4615(2) 0.83925(18) 0.0618(14) Uani 1 1 d . . . . .
H32 H 0.311715 0.440023 0.861972 0.074 Uiso 1 1 calc R . . . .
C33 C 0.32622(11) 0.4753(2) 0.81313(19) 0.0636(14) Uani 1 1 d . . . . .
H33 H 0.344875 0.462206 0.818124 0.076 Uiso 1 1 calc R . . . .
C34 C 0.25603(11) 0.46163(19) 0.85730(17) 0.0549(12) Uani 1 1 d . . . . .
C35 C 0.22685(11) 0.4596(2) 0.84014(17) 0.0558(12) Uani 1 1 d . . . . .
H35 H 0.221323 0.471296 0.812818 0.067 Uiso 1 1 calc R . . . .
C36 C 0.20618(11) 0.44069(19) 0.86269(16) 0.0526(11) Uani 1 1 d . . . . .
H36 H 0.186975 0.439960 0.850361 0.063 Uiso 1 1 calc R . . . .
C37 C 0.24105(11) 0.42486(19) 0.91975(15) 0.0523(11) Uani 1 1 d . . . . .
H37 H 0.246073 0.412817 0.947077 0.063 Uiso 1 1 calc R . . . .
C38 C 0.26251(11) 0.4438(2) 0.89855(17) 0.0568(12) Uani 1 1 d . . . . .
H38 H 0.281486 0.444699 0.911845 0.068 Uiso 1 1 calc R . . . .
C39 C 0.21541(11) 0.2995(2) 0.92557(18) 0.0568(12) Uani 1 1 d . . . . .
H39 H 0.223893 0.310577 0.951973 0.068 Uiso 1 1 calc R . . . .
C40 C 0.22789(11) 0.2596(2) 0.90665(18) 0.0592(13) Uani 1 1 d . . . . .
H40 H 0.244809 0.244994 0.920099 0.071 Uiso 1 1 calc R . . . .
C41 C 0.21550(10) 0.24097(19) 0.86782(15) 0.0481(10) Uani 1 1 d . . . . .
C42 C 0.19015(10) 0.26470(19) 0.84963(16) 0.0506(10) Uani 1 1 d . . . . .
H42 H 0.180786 0.253554 0.823766 0.061 Uiso 1 1 calc R . . . .
C43 C 0.17901(11) 0.3047(2) 0.87005(16) 0.0531(11) Uani 1 1 d . . . . .
H43 H 0.161983 0.319775 0.857501 0.064 Uiso 1 1 calc R . . . .
C44 C 0.22977(10) 0.19961(18) 0.84711(16) 0.0488(10) Uani 1 1 d . . . . .
C45 C 0.24577(10) 0.16297(18) 0.87187(15) 0.0461(10) Uani 1 1 d . . . . .
H45 H 0.246016 0.163111 0.900977 0.055 Uiso 1 1 calc R . . . .
C46 C 0.26148(10) 0.12598(18) 0.85297(15) 0.0462(10) Uani 1 1 d . . . . .
H46 H 0.272203 0.102138 0.869891 0.055 Uiso 1 1 calc R . . . .
C47 C 0.26136(10) 0.12420(18) 0.80958(15) 0.0455(9) Uani 1 1 d . . . . .
C48 C 0.24416(10) 0.15989(19) 0.78461(15) 0.0492(10) Uani 1 1 d . . . . .
H48 H 0.243330 0.158953 0.755414 0.059 Uiso 1 1 calc R . . . .
C49 C 0.22840(11) 0.19653(19) 0.80321(16) 0.0521(11) Uani 1 1 d . . . . .
H49 H 0.216827 0.219222 0.786230 0.062 Uiso 1 1 calc R . . . .
C50 C 0.27842(9) 0.08450(18) 0.79004(14) 0.0455(9) Uani 1 1 d . . . . .
C51 C 0.27886(10) 0.03588(18) 0.80620(15) 0.0471(10) Uani 1 1 d . . . . .
H51 H 0.266678 0.028057 0.826009 0.057 Uiso 1 1 calc R . . . .
C52 C 0.29715(11) -0.00252(19) 0.79375(17) 0.0533(11) Uani 1 1 d . . . . .
C53 C 0.30964(11) 0.0073(2) 0.75739(16) 0.0538(11) Uani 1 1 d . . . . .
H53 H 0.318399 -0.018866 0.744285 0.065 Uiso 1 1 calc R . . . .
C54 C 0.30907(10) 0.0553(2) 0.74089(15) 0.0517(11) Uani 1 1 d . . . . .
H54 H 0.317362 0.060892 0.716441 0.062 Uiso 1 1 calc R . . . .
C55 C 0.29640(10) 0.09662(19) 0.75951(14) 0.0466(10) Uani 1 1 d . . . . .
C56 C 0.30906(11) 0.1492(2) 0.75438(16) 0.0536(11) Uani 1 1 d . . . . .
H56A H 0.293490 0.173827 0.750338 0.064 Uiso 1 1 calc R . . . .
H56B H 0.318692 0.149511 0.729351 0.064 Uiso 1 1 calc R . . . .
C57 C 0.33133(11) 0.1653(2) 0.79374(17) 0.0551(11) Uani 1 1 d . . . . .
H57A H 0.346639 0.185242 0.784072 0.066 Uiso 1 1 calc R . . . .
H57B H 0.321563 0.186745 0.812045 0.066 Uiso 1 1 calc R . . . .
C58 C 0.34462(10) 0.12032(19) 0.81891(15) 0.0497(10) Uani 1 1 d . . . . .
C59 C 0.36356(10) 0.08523(19) 0.80308(16) 0.0507(10) Uani 1 1 d . . . . .
C60 C 0.36366(10) 0.0355(2) 0.81773(17) 0.0535(11) Uani 1 1 d . . . . .
H60 H 0.375683 0.012201 0.806846 0.064 Uiso 1 1 calc R . . . .
C61 C 0.34684(11) 0.0184(2) 0.84778(17) 0.0563(12) Uani 1 1 d . . . . .
C62 C 0.33397(10) 0.0573(2) 0.86976(17) 0.0558(12) Uani 1 1 d . . . . .
H62 H 0.326198 0.049449 0.894249 0.067 Uiso 1 1 calc R . . . .
C63 C 0.33294(10) 0.1064(2) 0.85507(16) 0.0523(11) Uani 1 1 d . . . . .
H63 H 0.324148 0.131092 0.869741 0.063 Uiso 1 1 calc R . . . .
C64 C 0.33732(13) -0.0358(2) 0.8491(2) 0.0670(14) Uani 1 1 d . . . . .
H64A H 0.336804 -0.045377 0.878240 0.080 Uiso 1 1 calc R . . . .
H64B H 0.351504 -0.057102 0.838111 0.080 Uiso 1 1 calc R . . . .
C65 C 0.30677(12) -0.0463(2) 0.82320(19) 0.0601(13) Uani 1 1 d . . . . .
H65A H 0.307608 -0.077146 0.806859 0.072 Uiso 1 1 calc R . . . .
H65B H 0.292711 -0.051333 0.842536 0.072 Uiso 1 1 calc R . . . .
C66 C 0.38096(11) 0.0984(2) 0.76874(17) 0.0526(11) Uani 1 1 d . . . . .
C67 C 0.39712(12) 0.1436(2) 0.76938(17) 0.0582(12) Uani 1 1 d . . . . .
H67 H 0.397077 0.166303 0.791650 0.070 Uiso 1 1 calc R . . . .
C68 C 0.41293(12) 0.1544(2) 0.73732(18) 0.0604(13) Uani 1 1 d . . . . .
H68 H 0.423608 0.184317 0.738362 0.072 Uiso 1 1 calc R . . . .
C69 C 0.41338(11) 0.1216(2) 0.70327(17) 0.0569(12) Uani 1 1 d . . . . .
C70 C 0.39846(11) 0.0758(2) 0.70368(17) 0.0581(13) Uani 1 1 d . . . . .
H70 H 0.399345 0.052444 0.682061 0.070 Uiso 1 1 calc R . . . .
C71 C 0.38232(11) 0.06437(19) 0.73583(17) 0.0544(11) Uani 1 1 d . . . . .
H71 H 0.372342 0.033753 0.735369 0.065 Uiso 1 1 calc R . . . .
C72 C 0.42854(11) 0.1346(2) 0.66635(18) 0.0576(12) Uani 1 1 d . . . . .
C73 C 0.45417(12) 0.1621(2) 0.67107(18) 0.0627(13) Uani 1 1 d . . . . .
H73 H 0.462485 0.172989 0.697594 0.075 Uiso 1 1 calc R . . . .
C74 C 0.46722(12) 0.1730(2) 0.6356(2) 0.0654(14) Uani 1 1 d . . . . .
H74 H 0.484485 0.191060 0.638980 0.078 Uiso 1 1 calc R . . . .
C75 C 0.43080(11) 0.1320(2) 0.59193(18) 0.0566(12) Uani 1 1 d . . . . .
H75 H 0.422478 0.122457 0.565040 0.068 Uiso 1 1 calc R . . . .
C76 C 0.41729(11) 0.1191(2) 0.62607(18) 0.0578(12) Uani 1 1 d . . . . .
H76 H 0.400485 0.099717 0.622087 0.069 Uiso 1 1 calc R . . . .
C77 C 0.44010(14) 0.2459(3) 0.4343(2) 0.0801(18) Uani 1 1 d . . . . .
H77 H 0.435010 0.211797 0.431792 0.096 Uiso 1 1 calc R . . . .
C78 C 0.4217(2) 0.2833(4) 0.4144(4) 0.122(4) Uani 1 1 d . . . . .
H78 H 0.404365 0.273730 0.398590 0.147 Uiso 1 1 calc R . . . .
C79 C 0.4286(3) 0.3321(4) 0.4179(5) 0.145(5) Uani 1 1 d . . . . .
H79 H 0.415840 0.356360 0.405100 0.173 Uiso 1 1 calc R . . . .
C80 C 0.4551(3) 0.3475(4) 0.4407(5) 0.164(6) Uani 1 1 d . . . . .
H80 H 0.460106 0.381721 0.441900 0.197 Uiso 1 1 calc R . . . .
C81 C 0.4737(2) 0.3121(3) 0.4611(4) 0.109(3) Uani 1 1 d . . . . .
H81 H 0.490992 0.322202 0.476814 0.130 Uiso 1 1 calc R . . . .
C82 C 0.46609(14) 0.2604(3) 0.4578(2) 0.0714(15) Uani 1 1 d . . . . .
C83 C 0.53229(13) 0.2621(2) 0.5364(2) 0.0694(15) Uani 1 1 d . . . . .
H83 H 0.519330 0.260158 0.556039 0.083 Uiso 1 1 calc R . . . .
C84 C 0.55867(14) 0.2860(3) 0.5475(3) 0.0800(18) Uani 1 1 d . . . . .
H84 H 0.563025 0.300089 0.574244 0.096 Uiso 1 1 calc R . . . .
C85 C 0.57802(14) 0.2892(3) 0.5202(3) 0.0793(18) Uani 1 1 d . . . . .
H85 H 0.595667 0.305290 0.527935 0.095 Uiso 1 1 calc R . . . .
C86 C 0.57152(15) 0.2685(3) 0.4811(3) 0.087(2) Uani 1 1 d . . . . .
H86 H 0.584954 0.270675 0.462235 0.105 Uiso 1 1 calc R . . . .
C87 C 0.54458(14) 0.2437(3) 0.4684(2) 0.0747(16) Uani 1 1 d . . . . .
H87 H 0.540371 0.229486 0.441697 0.090 Uiso 1 1 calc R . . . .
C88 C 0.52489(11) 0.2413(2) 0.49710(18) 0.0577(12) Uani 1 1 d . . . . .
C89 C 0.49264(14) 0.1662(2) 0.44245(18) 0.0652(13) Uani 1 1 d . . . . .
H89A H 0.473287 0.155368 0.431107 0.078 Uiso 1 1 calc R . . . .
H89B H 0.500831 0.183153 0.419897 0.078 Uiso 1 1 calc R . . . .
C90 C 0.51062(14) 0.1190(2) 0.45491(19) 0.0662(14) Uani 1 1 d . . . . .
H90A H 0.529407 0.129314 0.469078 0.079 Uiso 1 1 calc R . . . .
H90B H 0.513635 0.100585 0.429620 0.079 Uiso 1 1 calc R . . . .
C91 C 0.49638(12) 0.0837(2) 0.48392(18) 0.0597(12) Uani 1 1 d . . . . .
H91A H 0.506259 0.051198 0.485355 0.072 Uiso 1 1 calc R . . . .
H91B H 0.476489 0.077886 0.471682 0.072 Uiso 1 1 calc R . . . .
C92 C 0.53427(10) 0.10855(18) 0.56040(15) 0.0482(10) Uani 1 1 d . . . . .
C93 C 0.55184(11) 0.0668(2) 0.55617(17) 0.0575(12) Uani 1 1 d . . . . .
H93 H 0.544617 0.039351 0.539752 0.069 Uiso 1 1 calc R . . . .
C94 C 0.57959(11) 0.0658(3) 0.57589(17) 0.0632(14) Uani 1 1 d . . . . .
H94 H 0.591270 0.037873 0.572720 0.076 Uiso 1 1 calc R . . . .
C95 C 0.59050(11) 0.1068(3) 0.60088(19) 0.0654(15) Uani 1 1 d . . . . .
H95 H 0.609515 0.106515 0.614068 0.078 Uiso 1 1 calc R . . . .
C96 C 0.57320(13) 0.1469(3) 0.6057(2) 0.0696(15) Uani 1 1 d . . . . .
H96 H 0.580375 0.173955 0.622712 0.083 Uiso 1 1 calc R . . . .
C97 C 0.54454(11) 0.1486(2) 0.58554(18) 0.0581(12) Uani 1 1 d . . . . .
H97 H 0.532759 0.176315 0.589148 0.070 Uiso 1 1 calc R . . . .
C98 C 0.48083(11) 0.0577(2) 0.5646(2) 0.0598(13) Uani 1 1 d . . . . .
C99 C 0.45760(12) 0.0300(2) 0.5465(2) 0.0709(16) Uani 1 1 d . . . . .
H99 H 0.450012 0.035970 0.518538 0.085 Uiso 1 1 calc R . . . .
C100 C 0.44508(15) -0.0073(3) 0.5696(3) 0.091(2) Uani 1 1 d . . . . .
H100 H 0.429766 -0.026711 0.556583 0.109 Uiso 1 1 calc R . . . .
C102 C 0.45513(18) -0.0153(3) 0.6106(4) 0.103(3) Uani 1 1 d . . . . .
H102 H 0.446679 -0.040030 0.625734 0.123 Uiso 1 1 calc R . . . .
C103 C 0.47817(19) 0.0134(4) 0.6305(3) 0.106(3) Uani 1 1 d . . . . .
H103 H 0.484555 0.009189 0.659049 0.127 Uiso 1 1 calc R . . . .
C104 C 0.49138(15) 0.0484(3) 0.6070(3) 0.0821(19) Uani 1 1 d . . . . .
H104 H 0.507552 0.065985 0.619546 0.099 Uiso 1 1 calc R . . . .
C105 C 0.18306(12) 0.52215(19) 0.92617(16) 0.0548(12) Uani 1 1 d . . . . .
C106 C 0.21153(13) 0.5403(2) 0.93213(18) 0.0601(13) Uani 1 1 d . . . . .
H106 H 0.224814 0.527091 0.953656 0.072 Uiso 1 1 calc R . . . .
C107 C 0.22001(15) 0.5782(2) 0.90589(19) 0.0678(15) Uani 1 1 d . . . . .
H107 H 0.238964 0.589927 0.909627 0.081 Uiso 1 1 calc R . . . .
C108 C 0.20004(17) 0.5982(2) 0.8742(2) 0.0740(17) Uani 1 1 d . . . . .
H108 H 0.205495 0.623710 0.856813 0.089 Uiso 1 1 calc R . . . .
C109 C 0.17191(15) 0.5801(2) 0.86859(19) 0.0672(15) Uani 1 1 d . . . . .
H109 H 0.158477 0.593810 0.847492 0.081 Uiso 1 1 calc R . . . .
C110 C 0.16366(12) 0.5418(2) 0.89410(18) 0.0593(13) Uani 1 1 d . . . . .
H110 H 0.144864 0.529344 0.889525 0.071 Uiso 1 1 calc R . . . .
C111 C 0.19512(12) 0.4823(2) 1.00929(17) 0.0575(12) Uani 1 1 d . . . . .
C112 C 0.21773(12) 0.4499(2) 1.02430(17) 0.0597(13) Uani 1 1 d . . . . .
H112 H 0.219645 0.418967 1.010880 0.072 Uiso 1 1 calc R . . . .
C113 C 0.23745(15) 0.4630(3) 1.05902(19) 0.0722(16) Uani 1 1 d . . . . .
H113 H 0.252740 0.441436 1.068391 0.087 Uiso 1 1 calc R . . . .
C114 C 0.23423(17) 0.5085(3) 1.0796(2) 0.0783(17) Uani 1 1 d . . . . .
H114 H 0.247389 0.517558 1.102852 0.094 Uiso 1 1 calc R . . . .
C115 C 0.21129(16) 0.5406(2) 1.06545(19) 0.0729(16) Uani 1 1 d . . . . .
H115 H 0.209045 0.570721 1.079844 0.087 Uiso 1 1 calc R . . . .
C116 C 0.19196(15) 0.5287(2) 1.03076(18) 0.0669(15) Uani 1 1 d . . . . .
H116 H 0.176923 0.550813 1.021378 0.080 Uiso 1 1 calc R . . . .
C117 C 0.13567(12) 0.4864(2) 0.9675(2) 0.0602(13) Uani 1 1 d . . . . .
H11A H 0.135603 0.519059 0.981609 0.072 Uiso 1 1 calc R . . . .
H11B H 0.124018 0.489721 0.940158 0.072 Uiso 1 1 calc R . . . .
C118 C 0.12193(13) 0.4470(2) 0.9933(2) 0.0633(14) Uani 1 1 d . . . . .
H11C H 0.104937 0.461543 1.003074 0.076 Uiso 1 1 calc R . . . .
H11D H 0.135493 0.438044 1.017874 0.076 Uiso 1 1 calc R . . . .
C119 C 0.11317(11) 0.39856(19) 0.96758(19) 0.0586(13) Uani 1 1 d . . . . .
H11E H 0.104435 0.408220 0.939475 0.070 Uiso 1 1 calc R . . . .
H11F H 0.098751 0.380309 0.980840 0.070 Uiso 1 1 calc R . . . .
C120 C 0.15314(11) 0.33012(18) 1.01529(17) 0.0524(11) Uani 1 1 d . . . . .
C121 C 0.13129(12) 0.3117(2) 1.03750(18) 0.0582(12) Uani 1 1 d . . . . .
H121 H 0.111980 0.316890 1.026866 0.070 Uiso 1 1 calc R . . . .
C122 C 0.13839(13) 0.2861(2) 1.07490(18) 0.0626(13) Uani 1 1 d . . . . .
H122 H 0.123777 0.274753 1.089657 0.075 Uiso 1 1 calc R . . . .
C123 C 0.16648(13) 0.2771(2) 1.09065(17) 0.0605(13) Uani 1 1 d . . . . .
H123 H 0.170857 0.258735 1.115508 0.073 Uiso 1 1 calc R . . . .
C124 C 0.18844(13) 0.2950(2) 1.07004(19) 0.0639(13) Uani 1 1 d . . . . .
H124 H 0.207612 0.289350 1.081192 0.077 Uiso 1 1 calc R . . . .
C125 C 0.18178(11) 0.32200(19) 1.03199(19) 0.0562(12) Uani 1 1 d . . . . .
H125 H 0.196565 0.334385 1.018050 0.067 Uiso 1 1 calc R . . . .
C126 C 0.12846(10) 0.3020(2) 0.93325(17) 0.0537(11) Uani 1 1 d . . . . .
C127 C 0.10476(12) 0.3067(2) 0.9019(2) 0.0652(14) Uani 1 1 d . . . . .
H127 H 0.095786 0.337937 0.896364 0.078 Uiso 1 1 calc R . . . .
C128 C 0.09478(14) 0.2638(3) 0.8792(2) 0.0754(16) Uani 1 1 d . . . . .
H128 H 0.079041 0.266633 0.858177 0.090 Uiso 1 1 calc R . . . .
C129 C 0.10792(14) 0.2168(3) 0.8874(2) 0.0738(16) Uani 1 1 d . . . . .
H129 H 0.100936 0.188407 0.871943 0.089 Uiso 1 1 calc R . . . .
C130 C 0.13135(13) 0.2124(2) 0.9184(2) 0.0675(15) Uani 1 1 d . . . . .
H130 H 0.140150 0.180976 0.924141 0.081 Uiso 1 1 calc R . . . .
C131 C 0.14169(11) 0.2548(2) 0.94105(18) 0.0566(12) Uani 1 1 d . . . . .
H131 H 0.157649 0.251906 0.961700 0.068 Uiso 1 1 calc R . . . .
C132 C 0.2610(4) 0.3627(7) 0.7696(6) 0.106(5) Uani 0.5 1 d D . P . .
H13I H 0.270770 0.394620 0.777028 0.127 Uiso 0.5 1 calc R . P . .
H13J H 0.242884 0.369197 0.751797 0.127 Uiso 0.5 1 calc R . P . .
C133 C 0.2799(5) 0.3265(8) 0.7493(6) 0.135(7) Uani 0.5 1 d D U P . .
H13K H 0.294314 0.344756 0.736138 0.162 Uiso 0.5 1 calc R . P . .
H13L H 0.268368 0.306021 0.728025 0.162 Uiso 0.5 1 calc R . P . .
C134 C 0.2941(5) 0.2932(8) 0.7853(6) 0.123(6) Uani 0.5 1 d D U P . .
H13M H 0.291422 0.257655 0.777806 0.148 Uiso 0.5 1 calc R . P . .
H13N H 0.314662 0.300129 0.790340 0.148 Uiso 0.5 1 calc R . P . .
C135 C 0.2806(4) 0.3043(7) 0.8247(5) 0.104(5) Uani 0.5 1 d D . P . .
H13O H 0.274619 0.273505 0.837691 0.124 Uiso 0.5 1 calc R . P . .
H13P H 0.293522 0.323556 0.845119 0.124 Uiso 0.5 1 calc R . P . .
C136 C 0.4292(4) -0.0360(7) 0.8536(6) 0.113(6) Uani 0.5 1 d D U P . .
H13A H 0.435044 -0.005989 0.839282 0.136 Uiso 0.5 1 calc R . P . .
H13B H 0.414299 -0.025980 0.870293 0.136 Uiso 0.5 1 calc R . P . .
C137 C 0.4168(3) -0.0749(6) 0.8208(5) 0.095(4) Uani 0.5 1 d D U P . .
H13C H 0.418501 -0.063702 0.792379 0.114 Uiso 0.5 1 calc R . P . .
H13D H 0.396762 -0.082569 0.823067 0.114 Uiso 0.5 1 calc R . P . .
C138 C 0.4366(4) -0.1200(6) 0.8339(7) 0.135(7) Uani 0.5 1 d D U P . .
H13E H 0.441927 -0.137143 0.809237 0.162 Uiso 0.5 1 calc R . P . .
H13F H 0.426930 -0.144233 0.850134 0.162 Uiso 0.5 1 calc R . P . .
C139 C 0.4635(3) -0.0979(5) 0.8609(5) 0.093(5) Uani 0.5 1 d D . P . .
H13G H 0.472040 -0.122838 0.881208 0.111 Uiso 0.5 1 calc R . P . .
H13H H 0.477873 -0.088019 0.843176 0.111 Uiso 0.5 1 calc R . P . .
C140 C 0.2880(4) 0.2026(4) 0.5260(8) 0.124(3) Uani 0.5 1 d D . P . .
H14A H 0.271060 0.198479 0.505112 0.149 Uiso 0.5 1 calc R . P . .
H14B H 0.282595 0.196810 0.553850 0.149 Uiso 0.5 1 calc R . P . .
C141 C 0.3117(3) 0.1674(6) 0.5175(8) 0.124(3) Uani 0.5 1 d D . P . .
H14C H 0.315006 0.168765 0.488217 0.149 Uiso 0.5 1 calc R . P . .
H14D H 0.307877 0.132671 0.525064 0.149 Uiso 0.5 1 calc R . P . .
C142 C 0.3366(4) 0.1897(5) 0.5463(8) 0.124(3) Uani 0.5 1 d D . P . .
H14E H 0.336259 0.179890 0.575445 0.149 Uiso 0.5 1 calc R . P . .
H14F H 0.355081 0.180770 0.537722 0.149 Uiso 0.5 1 calc R . P . .
C143 C 0.3297(4) 0.2445(5) 0.5392(8) 0.124(3) Uani 0.5 1 d D . P . .
H14G H 0.334058 0.262571 0.565670 0.149 Uiso 0.5 1 calc R . P . .
H14H H 0.341882 0.258218 0.519674 0.149 Uiso 0.5 1 calc R . P . .
C144 C 0.4797(3) 0.2606(5) 0.7870(4) 0.225(9) Uani 1 1 d D U . . .
C145 C 0.3250(3) 0.3597(5) 0.9578(4) 0.116(6) Uani 0.5 1 d D U P B 2
C146 C 0.3024(2) 0.3426(4) 0.9706(4) 0.086(4) Uani 0.5 1 d D U P A 1
C147 C 0.4100(3) -0.0956(6) 0.6959(4) 0.137(4) Uani 1 1 d . . . . .
C148 C 0.37558(14) 0.1434(3) 0.4350(2) 0.0758(17) Uani 1 1 d . . . . .


_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 P3 2.2767(13) . ?
Pd1 P4 2.2804(11) . ?
Pd1 N3 2.109(4) . ?
Pd1 N4 2.095(4) . ?
Pd2 P1 2.2668(13) . ?
Pd2 P2 2.2652(14) . ?
Pd2 N1 2.095(4) . ?
Pd2 N2 2.103(4) . ?
S1 O1 1.474(11) . ?
S1 O2 1.462(6) . ?
S1 O3 1.421(8) . ?
S1 C146 1.803(9) . ?
S2 O4 1.372(8) . ?
S2 O5 1.515(13) . ?
S2 O6 1.488(15) . ?
S2 C145 1.818(9) . ?
S3 O10 1.424(5) . ?
S3 O11 1.404(5) . ?
S3 O12 1.476(6) . ?
S3 C147 1.792(15) . ?
S4 O13 1.435(4) . ?
S4 O14 1.442(5) . ?
S4 O15 1.448(4) . ?
S4 C148 1.831(7) . ?
S5 O7 1.4295(10) . ?
S5 O8 1.4280(10) . ?
S5 O9 1.4814(10) . ?
S5 C144 1.800(10) . ?
P1 C91 1.812(6) . ?
P1 C92 1.809(5) . ?
P1 C98 1.808(5) . ?
P2 C82 1.809(6) . ?
P2 C88 1.811(6) . ?
P2 C89 1.808(6) . ?
P3 C105 1.829(5) . ?
P3 C111 1.801(6) . ?
P3 C117 1.830(5) . ?
P4 C119 1.817(5) . ?
P4 C120 1.801(5) . ?
P4 C126 1.818(6) . ?
F1 C146 1.412(9) . ?
F2 C146 1.313(18) . ?
F3 C145 1.36(2) . ?
F4 C145 1.405(10) . ?
F5 C145 1.368(9) . ?
F6 C146 1.329(9) . ?
F7 C144 1.387(9) . ?
F8 C144 1.393(7) . ?
F9 C144 1.350(9) . ?
F10 C148 1.324(8) . ?
F11 C148 1.338(7) . ?
F12 C148 1.341(8) . ?
F13 C147 1.341(14) . ?
F14 C147 1.297(14) . ?
F15 C147 1.363(12) . ?
O16 C140 1.456(9) . ?
O16 C143 1.39(2) . ?
O17 C132 1.44(2) . ?
O17 C135 1.41(2) . ?
O18 C136 1.46(2) . ?
O18 C139 1.398(9) . ?
N1 C1 1.344(8) . ?
N1 C5 1.334(8) . ?
N2 C74 1.342(7) . ?
N2 C75 1.357(6) . ?
N3 C39 1.335(7) . ?
N3 C43 1.343(7) . ?
N4 C36 1.359(6) . ?
N4 C37 1.340(7) . ?
C1 C2 1.378(8) . ?
C2 C3 1.403(9) . ?
C3 C4 1.385(9) . ?
C3 C6 1.484(7) . ?
C4 C5 1.377(8) . ?
C6 C7 1.410(9) . ?
C6 C11 1.365(8) . ?
C7 C8 1.383(8) . ?
C8 C9 1.426(8) . ?
C9 C10 1.364(9) . ?
C9 C12 1.483(7) . ?
C10 C11 1.409(8) . ?
C12 C13 1.414(8) . ?
C12 C17 1.411(7) . ?
C13 C14 1.370(8) . ?
C14 C15 1.388(9) . ?
C14 C27 1.521(9) . ?
C15 C16 1.376(9) . ?
C16 C17 1.389(8) . ?
C17 C18 1.499(8) . ?
C18 C19 1.569(10) . ?
C19 C20 1.502(9) . ?
C20 C21 1.408(8) . ?
C20 C25 1.405(8) . ?
C21 C22 1.404(8) . ?
C21 C28 1.504(6) . ?
C22 C23 1.401(8) . ?
C23 C24 1.389(10) . ?
C23 C26 1.499(10) . ?
C24 C25 1.400(10) . ?
C26 C27 1.585(12) . ?
C28 C29 1.390(7) . ?
C28 C33 1.385(7) . ?
C29 C30 1.389(7) . ?
C30 C31 1.399(7) . ?
C31 C32 1.388(7) . ?
C31 C34 1.471(6) . ?
C32 C33 1.382(7) . ?
C34 C35 1.400(8) . ?
C34 C38 1.395(7) . ?
C35 C36 1.374(7) . ?
C37 C38 1.377(7) . ?
C39 C40 1.381(7) . ?
C40 C41 1.387(7) . ?
C41 C42 1.394(7) . ?
C41 C44 1.479(6) . ?
C42 C43 1.377(7) . ?
C44 C45 1.399(7) . ?
C44 C49 1.400(7) . ?
C45 C46 1.404(6) . ?
C46 C47 1.388(7) . ?
C47 C48 1.412(7) . ?
C47 C50 1.500(6) . ?
C48 C49 1.394(7) . ?
C50 C51 1.379(7) . ?
C50 C55 1.408(7) . ?
C51 C52 1.415(7) . ?
C52 C53 1.394(7) . ?
C52 C65 1.517(8) . ?
C53 C54 1.369(8) . ?
C54 C55 1.408(7) . ?
C55 C56 1.522(7) . ?
C56 C57 1.580(7) . ?
C57 C58 1.517(8) . ?
C58 C59 1.419(7) . ?
C58 C63 1.393(7) . ?
C59 C60 1.390(7) . ?
C59 C66 1.493(7) . ?
C60 C61 1.396(7) . ?
C61 C62 1.420(7) . ?
C61 C64 1.495(8) . ?
C62 C63 1.373(8) . ?
C64 C65 1.574(9) . ?
C66 C67 1.408(7) . ?
C66 C71 1.390(7) . ?
C67 C68 1.372(8) . ?
C68 C69 1.392(7) . ?
C69 C70 1.395(7) . ?
C69 C72 1.497(7) . ?
C70 C71 1.388(7) . ?
C72 C73 1.388(7) . ?
C72 C76 1.387(8) . ?
C73 C74 1.389(8) . ?
C75 C76 1.376(8) . ?
C77 C78 1.401(10) . ?
C77 C82 1.392(10) . ?
C78 C79 1.324(15) . ?
C79 C80 1.410(17) . ?
C80 C81 1.376(13) . ?
C81 C82 1.407(10) . ?
C83 C84 1.386(9) . ?
C83 C88 1.373(9) . ?
C84 C85 1.340(9) . ?
C85 C86 1.359(11) . ?
C86 C87 1.428(10) . ?
C87 C88 1.385(8) . ?
C89 C90 1.522(9) . ?
C90 C91 1.528(8) . ?
C92 C93 1.388(7) . ?
C92 C97 1.373(7) . ?
C93 C94 1.363(8) . ?
C94 C95 1.398(9) . ?
C95 C96 1.351(9) . ?
C96 C97 1.406(8) . ?
C98 C99 1.369(8) . ?
C98 C104 1.400(10) . ?
C99 C100 1.404(10) . ?
C100 C102 1.349(13) . ?
C102 C103 1.396(14) . ?
C103 C104 1.384(9) . ?
C105 C106 1.402(8) . ?
C105 C110 1.375(8) . ?
C106 C107 1.394(7) . ?
C107 C108 1.385(9) . ?
C108 C109 1.386(10) . ?
C109 C110 1.384(8) . ?
C111 C112 1.392(8) . ?
C111 C116 1.419(8) . ?
C112 C113 1.388(9) . ?
C113 C114 1.383(10) . ?
C114 C115 1.391(10) . ?
C115 C116 1.369(10) . ?
C117 C118 1.521(7) . ?
C118 C119 1.543(8) . ?
C120 C121 1.406(7) . ?
C120 C125 1.388(8) . ?
C121 C122 1.374(8) . ?
C122 C123 1.361(9) . ?
C123 C124 1.375(8) . ?
C124 C125 1.407(8) . ?
C126 C127 1.395(8) . ?
C126 C131 1.395(7) . ?
C127 C128 1.387(9) . ?
C128 C129 1.391(9) . ?
C129 C130 1.381(9) . ?
C130 C131 1.383(8) . ?
C132 C133 1.505(10) . ?
C133 C134 1.526(10) . ?
C134 C135 1.510(10) . ?
C136 C137 1.522(10) . ?
C137 C138 1.528(10) . ?
C138 C139 1.541(10) . ?
C140 C141 1.497(15) . ?
C141 C142 1.500(16) . ?
C142 C143 1.487(16) . ?

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
P3 Pd1 P4 93.24(4) . . ?
N3 Pd1 P3 173.58(11) . . ?
N3 Pd1 P4 92.91(11) . . ?
N4 Pd1 P3 89.08(12) . . ?
N4 Pd1 P4 177.07(13) . . ?
N4 Pd1 N3 84.82(15) . . ?
P2 Pd2 P1 90.65(5) . . ?
N1 Pd2 P1 175.54(12) . . ?
N1 Pd2 P2 93.10(14) . . ?
N1 Pd2 N2 83.52(18) . . ?
N2 Pd2 P1 92.74(13) . . ?
N2 Pd2 P2 176.60(13) . . ?
O1 S1 C146 104.4(6) . . ?
O2 S1 O1 107.4(5) . . ?
O2 S1 C146 111.9(5) . . ?
O3 S1 O1 119.7(7) . . ?
O3 S1 O2 120.4(7) . . ?
O3 S1 C146 90.4(7) . . ?
O4 S2 O5 106.8(6) . . ?
O4 S2 O6 121.5(7) . . ?
O4 S2 C145 103.6(6) . . ?
O5 S2 C145 108.2(9) . . ?
O6 S2 O5 111.7(8) . . ?
O6 S2 C145 104.0(8) . . ?
O10 S3 O12 112.9(4) . . ?
O10 S3 C147 110.8(5) . . ?
O11 S3 O10 115.9(3) . . ?
O11 S3 O12 108.7(4) . . ?
O11 S3 C147 108.1(5) . . ?
O12 S3 C147 99.0(5) . . ?
O13 S4 O14 114.9(3) . . ?
O13 S4 O15 113.9(3) . . ?
O13 S4 C148 102.8(3) . . ?
O14 S4 O15 115.1(3) . . ?
O14 S4 C148 105.0(3) . . ?
O15 S4 C148 103.1(3) . . ?
O7 S5 O9 107.0(9) . . ?
O7 S5 C144 117.5(8) . . ?
O8 S5 O7 122.7(5) . . ?
O8 S5 O9 102.1(9) . . ?
O8 S5 C144 106.1(6) . . ?
O9 S5 C144 97.2(9) . . ?
C91 P1 Pd2 115.31(19) . . ?
C92 P1 Pd2 115.05(17) . . ?
C92 P1 C91 106.1(2) . . ?
C98 P1 Pd2 110.87(17) . . ?
C98 P1 C91 104.3(3) . . ?
C98 P1 C92 104.1(2) . . ?
C82 P2 Pd2 111.3(2) . . ?
C82 P2 C88 106.8(3) . . ?
C88 P2 Pd2 111.00(19) . . ?
C89 P2 Pd2 115.9(2) . . ?
C89 P2 C82 103.7(3) . . ?
C89 P2 C88 107.5(3) . . ?
C105 P3 Pd1 112.60(17) . . ?
C105 P3 C117 104.0(2) . . ?
C111 P3 Pd1 112.43(17) . . ?
C111 P3 C105 103.1(3) . . ?
C111 P3 C117 106.8(3) . . ?
C117 P3 Pd1 116.6(2) . . ?
C119 P4 Pd1 114.66(17) . . ?
C119 P4 C126 105.6(3) . . ?
C120 P4 Pd1 116.36(18) . . ?
C120 P4 C119 105.5(2) . . ?
C120 P4 C126 102.3(2) . . ?
C126 P4 Pd1 111.17(15) . . ?
C143 O16 C140 102.9(13) . . ?
C135 O17 C132 116.0(14) . . ?
C139 O18 C136 105.7(10) . . ?
C1 N1 Pd2 121.5(4) . . ?
C5 N1 Pd2 119.5(4) . . ?
C5 N1 C1 117.8(5) . . ?
C74 N2 Pd2 123.1(4) . . ?
C74 N2 C75 118.2(5) . . ?
C75 N2 Pd2 118.4(4) . . ?
C39 N3 Pd1 117.8(4) . . ?
C39 N3 C43 117.7(4) . . ?
C43 N3 Pd1 123.7(3) . . ?
C36 N4 Pd1 118.0(3) . . ?
C37 N4 Pd1 123.9(3) . . ?
C37 N4 C36 118.1(4) . . ?
N1 C1 C2 123.0(6) . . ?
C1 C2 C3 119.5(6) . . ?
C2 C3 C6 121.0(6) . . ?
C4 C3 C2 116.4(5) . . ?
C4 C3 C6 122.6(6) . . ?
C5 C4 C3 120.9(6) . . ?
N1 C5 C4 122.4(6) . . ?
C7 C6 C3 119.9(5) . . ?
C11 C6 C3 121.2(6) . . ?
C11 C6 C7 118.7(5) . . ?
C8 C7 C6 120.5(5) . . ?
C7 C8 C9 120.2(6) . . ?
C8 C9 C12 120.4(6) . . ?
C10 C9 C8 118.4(5) . . ?
C10 C9 C12 121.2(5) . . ?
C9 C10 C11 121.0(6) . . ?
C6 C11 C10 121.1(6) . . ?
C13 C12 C9 118.7(5) . . ?
C17 C12 C9 122.6(5) . . ?
C17 C12 C13 118.3(5) . . ?
C14 C13 C12 121.7(5) . . ?
C13 C14 C15 117.9(6) . . ?
C13 C14 C27 119.3(6) . . ?
C15 C14 C27 121.8(5) . . ?
C16 C15 C14 119.8(5) . . ?
C15 C16 C17 122.0(5) . . ?
C12 C17 C18 124.0(5) . . ?
C16 C17 C12 116.6(5) . . ?
C16 C17 C18 117.8(5) . . ?
C17 C18 C19 113.1(5) . . ?
C20 C19 C18 114.0(5) . . ?
C21 C20 C19 124.6(5) . . ?
C25 C20 C19 117.6(6) . . ?
C25 C20 C21 116.1(6) . . ?
C20 C21 C28 122.1(5) . . ?
C22 C21 C20 119.8(5) . . ?
C22 C21 C28 117.8(5) . . ?
C23 C22 C21 121.5(6) . . ?
C22 C23 C26 120.4(6) . . ?
C24 C23 C22 116.8(6) . . ?
C24 C23 C26 121.8(6) . . ?
C23 C24 C25 119.6(5) . . ?
C24 C25 C20 122.3(6) . . ?
C23 C26 C27 111.7(6) . . ?
C14 C27 C26 112.6(5) . . ?
C29 C28 C21 119.9(5) . . ?
C33 C28 C21 121.6(5) . . ?
C33 C28 C29 118.5(4) . . ?
C30 C29 C28 121.1(5) . . ?
C29 C30 C31 119.9(5) . . ?
C30 C31 C34 120.3(4) . . ?
C32 C31 C30 118.7(4) . . ?
C32 C31 C34 121.0(4) . . ?
C33 C32 C31 120.7(5) . . ?
C32 C33 C28 121.0(5) . . ?
C35 C34 C31 120.8(5) . . ?
C38 C34 C31 123.5(5) . . ?
C38 C34 C35 115.7(4) . . ?
C36 C35 C34 121.6(5) . . ?
N4 C36 C35 121.3(5) . . ?
N4 C37 C38 122.8(4) . . ?
C37 C38 C34 120.6(5) . . ?
N3 C39 C40 122.3(5) . . ?
C39 C40 C41 120.8(5) . . ?
C40 C41 C42 116.3(4) . . ?
C40 C41 C44 120.2(4) . . ?
C42 C41 C44 123.4(5) . . ?
C43 C42 C41 119.9(5) . . ?
N3 C43 C42 123.0(5) . . ?
C45 C44 C41 119.5(4) . . ?
C45 C44 C49 118.5(4) . . ?
C49 C44 C41 122.0(5) . . ?
C44 C45 C46 120.3(4) . . ?
C47 C46 C45 121.5(4) . . ?
C46 C47 C48 117.9(4) . . ?
C46 C47 C50 120.6(4) . . ?
C48 C47 C50 121.4(4) . . ?
C49 C48 C47 120.8(4) . . ?
C48 C49 C44 120.9(5) . . ?
C51 C50 C47 118.2(4) . . ?
C51 C50 C55 119.4(4) . . ?
C55 C50 C47 122.1(4) . . ?
C50 C51 C52 122.4(4) . . ?
C51 C52 C65 120.5(5) . . ?
C53 C52 C51 116.0(5) . . ?
C53 C52 C65 122.5(5) . . ?
C54 C53 C52 120.3(4) . . ?
C53 C54 C55 122.5(4) . . ?
C50 C55 C56 123.9(4) . . ?
C54 C55 C50 116.3(4) . . ?
C54 C55 C56 117.7(4) . . ?
C55 C56 C57 112.5(4) . . ?
C58 C57 C56 113.0(4) . . ?
C59 C58 C57 123.3(5) . . ?
C63 C58 C57 118.0(4) . . ?
C63 C58 C59 117.2(5) . . ?
C58 C59 C66 122.6(5) . . ?
C60 C59 C58 117.8(5) . . ?
C60 C59 C66 119.3(4) . . ?
C59 C60 C61 124.0(5) . . ?
C60 C61 C62 115.1(5) . . ?
C60 C61 C64 121.6(5) . . ?
C62 C61 C64 121.7(5) . . ?
C63 C62 C61 120.4(5) . . ?
C62 C63 C58 122.2(4) . . ?
C61 C64 C65 113.9(5) . . ?
C52 C65 C64 111.4(4) . . ?
C67 C66 C59 122.0(4) . . ?
C71 C66 C59 119.5(5) . . ?
C71 C66 C67 118.5(5) . . ?
C68 C67 C66 120.4(5) . . ?
C67 C68 C69 121.5(5) . . ?
C68 C69 C70 118.0(5) . . ?
C68 C69 C72 122.3(5) . . ?
C70 C69 C72 119.7(5) . . ?
C71 C70 C69 121.1(5) . . ?
C70 C71 C66 120.5(5) . . ?
C73 C72 C69 121.7(5) . . ?
C76 C72 C69 120.4(5) . . ?
C76 C72 C73 117.9(5) . . ?
C72 C73 C74 119.0(5) . . ?
N2 C74 C73 122.8(5) . . ?
N2 C75 C76 121.5(5) . . ?
C75 C76 C72 120.5(5) . . ?
C82 C77 C78 119.3(8) . . ?
C79 C78 C77 121.0(10) . . ?
C78 C79 C80 120.6(9) . . ?
C81 C80 C79 120.3(10) . . ?
C80 C81 C82 118.8(10) . . ?
C77 C82 P2 119.2(5) . . ?
C77 C82 C81 120.0(7) . . ?
C81 C82 P2 120.8(6) . . ?
C88 C83 C84 121.3(6) . . ?
C85 C84 C83 121.1(7) . . ?
C84 C85 C86 119.2(7) . . ?
C85 C86 C87 121.6(6) . . ?
C88 C87 C86 118.1(7) . . ?
C83 C88 P2 119.6(4) . . ?
C83 C88 C87 118.8(6) . . ?
C87 C88 P2 121.6(5) . . ?
C90 C89 P2 116.6(4) . . ?
C89 C90 C91 112.7(5) . . ?
C90 C91 P1 113.8(4) . . ?
C93 C92 P1 120.3(4) . . ?
C97 C92 P1 119.4(4) . . ?
C97 C92 C93 120.0(5) . . ?
C94 C93 C92 120.5(5) . . ?
C93 C94 C95 120.1(5) . . ?
C96 C95 C94 119.4(5) . . ?
C95 C96 C97 121.3(6) . . ?
C92 C97 C96 118.7(5) . . ?
C99 C98 P1 122.5(5) . . ?
C99 C98 C104 118.2(6) . . ?
C104 C98 P1 119.2(4) . . ?
C98 C99 C100 120.8(8) . . ?
C102 C100 C99 120.4(7) . . ?
C100 C102 C103 120.2(7) . . ?
C104 C103 C102 119.1(9) . . ?
C103 C104 C98 121.2(7) . . ?
C106 C105 P3 119.4(4) . . ?
C110 C105 P3 121.2(4) . . ?
C110 C105 C106 119.4(5) . . ?
C107 C106 C105 120.2(6) . . ?
C108 C107 C106 119.7(6) . . ?
C107 C108 C109 119.8(5) . . ?
C110 C109 C108 120.5(6) . . ?
C105 C110 C109 120.4(6) . . ?
C112 C111 P3 121.5(4) . . ?
C112 C111 C116 119.0(6) . . ?
C116 C111 P3 119.0(4) . . ?
C113 C112 C111 120.9(6) . . ?
C114 C113 C112 119.6(6) . . ?
C113 C114 C115 119.9(7) . . ?
C116 C115 C114 121.3(6) . . ?
C115 C116 C111 119.3(6) . . ?
C118 C117 P3 113.4(4) . . ?
C117 C118 C119 112.1(5) . . ?
C118 C119 P4 112.9(4) . . ?
C121 C120 P4 119.5(4) . . ?
C125 C120 P4 121.4(4) . . ?
C125 C120 C121 118.6(5) . . ?
C122 C121 C120 120.2(5) . . ?
C123 C122 C121 121.0(5) . . ?
C122 C123 C124 120.4(5) . . ?
C123 C124 C125 119.7(5) . . ?
C120 C125 C124 120.0(5) . . ?
C127 C126 P4 121.7(4) . . ?
C127 C126 C131 119.7(5) . . ?
C131 C126 P4 118.6(4) . . ?
C128 C127 C126 118.9(6) . . ?
C127 C128 C129 121.1(6) . . ?
C130 C129 C128 119.8(6) . . ?
C129 C130 C131 119.7(6) . . ?
C130 C131 C126 120.8(5) . . ?
O17 C132 C133 99.8(14) . . ?
C132 C133 C134 104.9(15) . . ?
C135 C134 C133 109.4(15) . . ?
O17 C135 C134 99.0(14) . . ?
O18 C136 C137 112.4(13) . . ?
C136 C137 C138 100.1(13) . . ?
C137 C138 C139 106.1(12) . . ?
O18 C139 C138 106.1(11) . . ?
O16 C140 C141 103.0(12) . . ?
C140 C141 C142 100.2(14) . . ?
C143 C142 C141 98.7(14) . . ?
O16 C143 C142 112.6(13) . . ?
F7 C144 S5 97.2(10) . . ?
F7 C144 F8 119.5(14) . . ?
F8 C144 S5 105.4(11) . . ?
F9 C144 S5 89.1(7) . . ?
F9 C144 F7 104.8(12) . . ?
F9 C144 F8 130.3(15) . . ?
F3 C145 S2 111.4(10) . . ?
F3 C145 F4 116.1(14) . . ?
F3 C145 F5 106.8(14) . . ?
F4 C145 S2 107.6(10) . . ?
F5 C145 S2 107.0(9) . . ?
F5 C145 F4 107.6(13) . . ?
F1 C146 S1 110.3(8) . . ?
F2 C146 S1 107.3(8) . . ?
F2 C146 F1 113.0(10) . . ?
F2 C146 F6 113.8(10) . . ?
F6 C146 S1 107.3(7) . . ?
F6 C146 F1 104.9(10) . . ?
F13 C147 S3 108.7(9) . . ?
F13 C147 F15 103.1(11) . . ?
F14 C147 S3 114.7(8) . . ?
F14 C147 F13 110.9(14) . . ?
F14 C147 F15 109.9(11) . . ?
F15 C147 S3 108.8(10) . . ?
F10 C148 S4 110.7(5) . . ?
F10 C148 F11 107.3(6) . . ?
F10 C148 F12 108.7(6) . . ?
F11 C148 S4 111.4(5) . . ?
F11 C148 F12 107.2(6) . . ?
F12 C148 S4 111.3(5) . . ?

_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 -0.342 -0.498 -0.941 15586.0 3858.4 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
'Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling'
_oxdiff_exptl_absorpt_empirical_full_max 2.160
_oxdiff_exptl_absorpt_empirical_full_min 0.717
