# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_sl422_sq
_database_code_depnum_ccdc_archive 'CCDC 1952467'
loop_
_audit_author_name
_audit_author_address
'Julian Jacob Holstein'
;TU Dortmund University
Germany
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;
_vrf_PLAT084_sl422_sq            
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.58 Report
RESPONSE: The high wR2 reflects the flexibility of the structure and weak
crystal quality. Nevertheless geometry and ADP restraints ensure a chemically
and physically meaningful structural model. 
;
_vrf_PLAT082_sl422_sq            
;
PROBLEM: High R1 Value ..................................       0.16 Report
RESPONSE: The high R1 reflects the flexibility of the structure and weak
crystal quality. Nevertheless geometry and ADP restraints ensure a chemically
and physically meaningful structural model. 
;
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_monochromator  
'double crystal monochromator (Si-111 and Si-113 reflections) '
_exptl_special_details           ?
_exptl_crystal_recrystallization_method 
'slow vapor diffusion of diethyl ether into an acetonitrile solution of the host-guest complex'
_audit_creation_method           'FinalCif by Daniel Kratzert, Freiburg 2019'
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C272 H227 B3 Cl2 F12 N25 O8 Pd4'
_chemical_formula_weight         4730.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.9556 0.6546 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0998 0.0984 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0004 0.0004 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0096 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, z-1/2'

_cell_length_a                   21.757(3)
_cell_length_b                   21.757(3)
_cell_length_c                   62.923(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     29786(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    80(2)
_cell_measurement_reflns_used    335970
_cell_measurement_theta_min      0.513
_cell_measurement_theta_max      19.847
_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_F_000             9756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.172
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      80(2)
_diffrn_radiation_wavelength     0.5636
_diffrn_radiation_type           synchrotron
_diffrn_source                   'P11@PETRA III, DESY, Hamburg, Germany'
_diffrn_measurement_device_type  
;
Pilatus 6M fast, High Precision 1-Axis Goniostat with Staübli sample changing
robot
;
_diffrn_measurement_method       '360° π scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            335970
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -75
_diffrn_reflns_limit_l_max       75
_diffrn_reflns_theta_min         0.513
_diffrn_reflns_theta_max         19.847
_diffrn_reflns_theta_full        19.765
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             13615
_reflns_number_gt                9176
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       'costum designed P11 GUI'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT (G. Sheldrick)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXle (H"ubschle 2011)'
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13615
_refine_ls_number_parameters     820
_refine_ls_number_restraints     1640
_refine_ls_R_factor_all          0.1824
_refine_ls_R_factor_gt           0.1608
_refine_ls_wR_factor_ref         0.5754
_refine_ls_wR_factor_gt          0.5570
_refine_ls_goodness_of_fit_ref   2.566
_refine_ls_restrained_S_all      2.512
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_1 Pd 0.2500 0.2500 0.45024(2) 0.0698(5) Uani 1 4 d S T P . .
Pd2_1 Pd 0.2500 0.2500 0.28154(3) 0.0873(5) Uani 1 4 d S T P . .
Pd3_1 Pd 0.2500 0.2500 0.17888(3) 0.0955(6) Uani 1 4 d S T P . .
Pd4_1 Pd 0.2500 0.2500 0.55204(3) 0.0984(6) Uani 1 4 d S T P . .
Cl1_2 Cl 0.2500 0.2500 0.50007(8) 0.0964(14) Uani 1 4 d S T P . .
Cl2_2 Cl 0.2500 0.2500 0.23160(12) 0.128(2) Uani 1 4 d S T P . .
O1_3 O 0.3133(3) 0.4179(2) 0.31561(10) 0.1063(19) Uani 1 1 d D U . . .
N1_3 N 0.2852(4) 0.3356(3) 0.17921(11) 0.106(2) Uani 1 1 d D U . . .
C1_3 C 0.2867(4) 0.3650(4) 0.19775(13) 0.106(2) Uani 1 1 d D U . . .
H1_3 H 0.2692 0.3456 0.2099 0.127 Uiso 1 1 calc R U . . .
N2_3 N 0.3082(3) 0.6054(3) 0.31508(10) 0.0942(17) Uani 1 1 d D U . . .
C2_3 C 0.3130(4) 0.4232(4) 0.20009(12) 0.107(2) Uani 1 1 d D U . . .
N3_3 N 0.2877(2) 0.3357(2) 0.44964(9) 0.0748(14) Uani 1 1 d D U . . .
C3_3 C 0.3386(4) 0.4506(4) 0.18219(13) 0.111(2) Uani 1 1 d D U . . .
H3_3 H 0.3575 0.4898 0.1832 0.134 Uiso 1 1 calc R U . . .
C4_3 C 0.3363(4) 0.4207(4) 0.16312(14) 0.111(2) Uani 1 1 d D U . . .
H4_3 H 0.3526 0.4394 0.1507 0.133 Uiso 1 1 calc R U . . .
C5_3 C 0.3101(4) 0.3626(4) 0.16210(14) 0.111(2) Uani 1 1 d D U . . .
H5_3 H 0.3098 0.3414 0.1489 0.133 Uiso 1 1 calc R U . . .
C6_3 C 0.3117(4) 0.4539(4) 0.22022(12) 0.109(2) Uani 1 1 d D U . . .
C7_3 C 0.3091(4) 0.4764(4) 0.23749(12) 0.104(2) Uani 1 1 d D U . . .
C8_3 C 0.3086(4) 0.5087(3) 0.25736(11) 0.104(2) Uani 1 1 d D U . . .
C9_3 C 0.3052(4) 0.5723(3) 0.25773(13) 0.105(2) Uani 1 1 d D U . . .
H9_3 H 0.3023 0.5942 0.2447 0.127 Uiso 1 1 calc R U . . .
C10_3 C 0.3061(4) 0.6046(4) 0.27661(12) 0.104(2) Uani 1 1 d D U . . .
H10_3 H 0.3058 0.6483 0.2763 0.125 Uiso 1 1 calc R U . . .
C11_3 C 0.3073(4) 0.5742(3) 0.29597(11) 0.0963(19) Uani 1 1 d D U . . .
C12_3 C 0.3093(4) 0.5099(3) 0.29574(11) 0.099(2) Uani 1 1 d D U . . .
C13_3 C 0.3109(4) 0.4776(4) 0.27661(11) 0.104(2) Uani 1 1 d D U . . .
H13_3 H 0.3136 0.4340 0.2767 0.125 Uiso 1 1 calc R U . . .
C14_3 C 0.3123(4) 0.4738(3) 0.31551(11) 0.096(2) Uani 1 1 d D U . . .
C15_3 C 0.3164(3) 0.5106(3) 0.33516(11) 0.0926(18) Uani 1 1 d D U . . .
C16_3 C 0.3149(3) 0.5747(3) 0.33453(11) 0.0949(19) Uani 1 1 d D U . . .
C17_3 C 0.3190(4) 0.4799(3) 0.35439(11) 0.097(2) Uani 1 1 d D U . . .
H17_3 H 0.3192 0.4363 0.3545 0.117 Uiso 1 1 calc R U . . .
C18_3 C 0.3212(4) 0.5118(3) 0.37349(11) 0.0987(19) Uani 1 1 d D U . . .
C19_3 C 0.3218(4) 0.5759(3) 0.37283(13) 0.102(2) Uani 1 1 d D U . . .
H19_3 H 0.3238 0.5988 0.3857 0.123 Uiso 1 1 calc R U . . .
C20_3 C 0.3193(4) 0.6062(3) 0.35362(11) 0.104(2) Uani 1 1 d D U . . .
H20_3 H 0.3206 0.6498 0.3535 0.124 Uiso 1 1 calc R U . . .
C21_3 C 0.3229(4) 0.4799(4) 0.39330(12) 0.097(2) Uani 1 1 d D U . . .
C22_3 C 0.3224(4) 0.4545(3) 0.41010(11) 0.095(2) Uani 1 1 d D U . . .
C23_3 C 0.3158(4) 0.4257(3) 0.43050(11) 0.0921(18) Uani 1 1 d D U . . .
C24_3 C 0.2917(3) 0.3664(3) 0.43153(11) 0.0772(16) Uani 1 1 d D U . . .
H24_3 H 0.2777 0.3475 0.4188 0.093 Uiso 1 1 calc R U . . .
C25_3 C 0.3092(4) 0.3607(3) 0.46748(12) 0.0888(19) Uani 1 1 d D U . . .
H25_3 H 0.3070 0.3378 0.4803 0.107 Uiso 1 1 calc R U . . .
C26_3 C 0.3346(4) 0.4186(4) 0.46792(13) 0.107(2) Uani 1 1 d D U . . .
H26_3 H 0.3502 0.4355 0.4807 0.128 Uiso 1 1 calc R U . . .
C27_3 C 0.3367(4) 0.4513(4) 0.44910(12) 0.105(2) Uani 1 1 d D U . . .
H27_3 H 0.3527 0.4919 0.4490 0.126 Uiso 1 1 calc R U . . .
C28_3 C 0.3059(4) 0.6733(3) 0.31533(15) 0.093(2) Uani 1 1 d D U . . .
H28A_3 H 0.2857 0.6872 0.3286 0.111 Uiso 1 1 calc R U . . .
H28B_3 H 0.2808 0.6878 0.3032 0.111 Uiso 1 1 calc R U . . .
C29_3 C 0.3692(4) 0.7015(3) 0.31391(17) 0.100(2) Uani 1 1 d D U . . .
H29A_3 H 0.3933 0.6887 0.3265 0.121 Uiso 1 1 calc R U . . .
H29B_3 H 0.3902 0.6850 0.3012 0.121 Uiso 1 1 calc R U . . .
C30_3 C 0.3692(5) 0.7695(4) 0.3127(2) 0.120(3) Uani 1 1 d D U . . .
H30A_3 H 0.3509 0.7867 0.3258 0.144 Uiso 1 1 calc R U . . .
H30B_3 H 0.3440 0.7830 0.3005 0.144 Uiso 1 1 calc R U . . .
C31_3 C 0.4355(6) 0.7931(6) 0.3101(3) 0.165(4) Uani 1 1 d D U . . .
H31A_3 H 0.4605 0.7714 0.3209 0.198 Uiso 1 1 calc R U . . .
H31B_3 H 0.4499 0.7784 0.2961 0.198 Uiso 1 1 calc R U . . .
C32_3 C 0.4530(8) 0.8598(7) 0.3115(3) 0.197(5) Uani 1 1 d D U . . .
H32A_3 H 0.4416 0.8761 0.3257 0.237 Uiso 1 1 calc R U . . .
H32B_3 H 0.4302 0.8834 0.3006 0.237 Uiso 1 1 calc R U . . .
C33_3 C 0.5221(9) 0.8677(9) 0.3080(4) 0.229(7) Uani 1 1 d D U . . .
H33A_3 H 0.5327 0.9114 0.3089 0.344 Uiso 1 1 calc R U . . .
H33B_3 H 0.5446 0.8447 0.3189 0.344 Uiso 1 1 calc R U . . .
H33C_3 H 0.5331 0.8520 0.2939 0.344 Uiso 1 1 calc R U . . .
O1_4 O 0.1734(3) 0.4138(2) 0.41526(12) 0.119(2) Uani 1 1 d D U . . .
N1_4 N 0.2083(3) 0.3325(3) 0.28184(13) 0.1023(19) Uani 1 1 d D U . . .
C1_4 C 0.2012(3) 0.3626(3) 0.30013(14) 0.106(2) Uani 1 1 d D U . . .
H1_4 H 0.2175 0.3452 0.3128 0.127 Uiso 1 1 calc R U . . .
N2_4 N 0.1666(5) 0.6024(3) 0.41619(14) 0.161(3) Uani 1 1 d D U . . .
C2_4 C 0.1703(4) 0.4193(3) 0.30129(13) 0.113(2) Uani 1 1 d D U . . .
N3_4 N 0.2123(4) 0.3349(4) 0.55183(14) 0.129(3) Uani 1 1 d D U . . .
C3_4 C 0.1485(4) 0.4440(4) 0.28252(15) 0.122(3) Uani 1 1 d D U . . .
H3_4 H 0.1267 0.4819 0.2828 0.147 Uiso 1 1 calc R U . . .
C4_4 C 0.1580(4) 0.4143(4) 0.26330(16) 0.125(3) Uani 1 1 d D U . . .
H4_4 H 0.1454 0.4322 0.2502 0.150 Uiso 1 1 calc R U . . .
C5_4 C 0.1865(4) 0.3577(4) 0.26390(15) 0.113(2) Uani 1 1 d D U . . .
H5_4 H 0.1909 0.3355 0.2510 0.135 Uiso 1 1 calc R U . . .
C6_4 C 0.1650(4) 0.4497(4) 0.32138(13) 0.115(2) Uani 1 1 d D U . . .
C7_4 C 0.1615(4) 0.4742(4) 0.33836(14) 0.121(2) Uani 1 1 d D U . . .
C8_4 C 0.1588(4) 0.5065(3) 0.35809(13) 0.125(2) Uani 1 1 d D U . . .
C9_4 C 0.1546(5) 0.5705(4) 0.35867(16) 0.132(3) Uani 1 1 d D U . . .
H9_4 H 0.1498 0.5927 0.3458 0.159 Uiso 1 1 calc R U . . .
C10_4 C 0.1572(5) 0.6018(4) 0.37767(14) 0.133(3) Uani 1 1 d D U . . .
H10_4 H 0.1552 0.6454 0.3776 0.160 Uiso 1 1 calc R U . . .
C11_4 C 0.1627(5) 0.5709(3) 0.39693(14) 0.138(3) Uani 1 1 d D U . . .
C12_4 C 0.1647(4) 0.5062(3) 0.39646(13) 0.122(2) Uani 1 1 d D U . . .
C13_4 C 0.1621(5) 0.4756(4) 0.37731(13) 0.126(3) Uani 1 1 d D U . . .
H13_4 H 0.1626 0.4319 0.3773 0.151 Uiso 1 1 calc R U . . .
C14_4 C 0.1696(4) 0.4699(3) 0.41608(13) 0.119(2) Uani 1 1 d D U . . .
C15_4 C 0.1703(5) 0.5054(4) 0.43568(14) 0.137(3) Uani 1 1 d D U . . .
C16_4 C 0.1689(5) 0.5698(4) 0.43548(15) 0.152(3) Uani 1 1 d D U . . .
C17_4 C 0.1722(5) 0.4744(4) 0.45477(14) 0.135(3) Uani 1 1 d D U . . .
H17_4 H 0.1729 0.4307 0.4549 0.162 Uiso 1 1 calc R U . . .
C18_4 C 0.1731(5) 0.5065(4) 0.47383(14) 0.149(3) Uani 1 1 d D U . . .
C19_4 C 0.1720(7) 0.5709(4) 0.47352(18) 0.164(3) Uani 1 1 d D U . . .
H19_4 H 0.1731 0.5930 0.4865 0.197 Uiso 1 1 calc R U . . .
C20_4 C 0.1692(7) 0.6024(5) 0.45460(15) 0.166(3) Uani 1 1 d D U . . .
H20_4 H 0.1676 0.6460 0.4545 0.199 Uiso 1 1 calc R U . . .
C21_4 C 0.1749(6) 0.4739(6) 0.49365(15) 0.152(3) Uani 1 1 d D U . . .
C22_4 C 0.1778(6) 0.4514(6) 0.51090(15) 0.149(3) Uani 1 1 d D U . . .
C23_4 C 0.1817(5) 0.4226(5) 0.53139(14) 0.146(3) Uani 1 1 d D U . . .
C24_4 C 0.2075(5) 0.3645(4) 0.53335(15) 0.128(3) Uani 1 1 d D U . . .
H24_4 H 0.2224 0.3448 0.5209 0.154 Uiso 1 1 calc R U . . .
C25_4 C 0.1925(6) 0.3625(5) 0.56926(16) 0.149(3) Uani 1 1 d D U . . .
H25_4 H 0.1975 0.3422 0.5825 0.179 Uiso 1 1 calc R U . . .
C26_4 C 0.1646(6) 0.4201(5) 0.56893(18) 0.160(3) Uani 1 1 d D U . . .
H26_4 H 0.1492 0.4380 0.5816 0.192 Uiso 1 1 calc R U . . .
C27_4 C 0.1596(6) 0.4507(5) 0.54980(16) 0.156(3) Uani 1 1 d D U . . .
H27_4 H 0.1415 0.4903 0.5492 0.187 Uiso 1 1 calc R U . . .
C28_4 C 0.1657(8) 0.6704(4) 0.4171(2) 0.191(4) Uani 1 1 d D U . . .
H28A_4 H 0.1786 0.6873 0.4032 0.229 Uiso 1 1 calc R U . . .
H28B_4 H 0.1951 0.6849 0.4280 0.229 Uiso 1 1 calc R U . . .
C29_4 C 0.1002(9) 0.6936(7) 0.4226(3) 0.223(5) Uani 1 1 d D U . . .
H29A_4a H 0.0842 0.6694 0.4347 0.268 Uiso 0.477(13) 1 calc R U P A 1
H29B_4a H 0.1028 0.7370 0.4271 0.268 Uiso 0.477(13) 1 calc R U P A 1
H29A_4b H 0.0875 0.6776 0.4366 0.268 Uiso 0.523(13) 1 calc R U P A 2
H29B_4b H 0.0705 0.6787 0.4118 0.268 Uiso 0.523(13) 1 calc R U P A 2
C30_4a C 0.0553(12) 0.6888(17) 0.4044(5) 0.234(6) Uani 0.477(13) 1 d D U P A 1
H30A_4a H 0.0658 0.6524 0.3957 0.281 Uiso 0.477(13) 1 calc R U P A 1
H30B_4a H 0.0597 0.7256 0.3952 0.281 Uiso 0.477(13) 1 calc R U P A 1
C31_4a C -0.0117(14) 0.6837(17) 0.4115(7) 0.244(7) Uani 0.477(13) 1 d D U P A 1
H31A_4a H -0.0132 0.6608 0.4251 0.293 Uiso 0.477(13) 1 calc R U P A 1
H31B_4a H -0.0279 0.7254 0.4142 0.293 Uiso 0.477(13) 1 calc R U P A 1
C32_4a C -0.0530(18) 0.6515(17) 0.3955(8) 0.249(8) Uani 0.477(13) 1 d D U P A 1
H32A_4a H -0.0336 0.6521 0.3812 0.299 Uiso 0.477(13) 1 calc R U P A 1
H32B_4a H -0.0930 0.6730 0.3945 0.299 Uiso 0.477(13) 1 calc R U P A 1
C33_4a C -0.063(2) 0.5843(16) 0.4029(8) 0.257(12) Uani 0.477(13) 1 d D U P A 1
H33A_4a H -0.0893 0.5629 0.3927 0.385 Uiso 0.477(13) 1 calc R U P A 1
H33B_4a H -0.0229 0.5634 0.4037 0.385 Uiso 0.477(13) 1 calc R U P A 1
H33C_4a H -0.0821 0.5842 0.4169 0.385 Uiso 0.477(13) 1 calc R U P A 1
C30_4b C 0.1009(19) 0.7652(10) 0.4229(5) 0.234(6) Uani 0.523(13) 1 d D U P A 2
H30A_4b H 0.1286 0.7807 0.4116 0.281 Uiso 0.523(13) 1 calc R U P A 2
H30B_4b H 0.0590 0.7811 0.4200 0.281 Uiso 0.523(13) 1 calc R U P A 2
C31_4b C 0.123(2) 0.7881(12) 0.4446(6) 0.242(7) Uani 0.523(13) 1 d D U P A 2
H31A_4b H 0.1633 0.7701 0.4480 0.290 Uiso 0.523(13) 1 calc R U P A 2
H31B_4b H 0.0932 0.7757 0.4557 0.290 Uiso 0.523(13) 1 calc R U P A 2
C32_4b C 0.128(2) 0.8612(12) 0.4437(6) 0.246(8) Uani 0.523(13) 1 d D U P A 2
H32A_4b H 0.1583 0.8739 0.4329 0.295 Uiso 0.523(13) 1 calc R U P A 2
H32B_4b H 0.0875 0.8796 0.4399 0.295 Uiso 0.523(13) 1 calc R U P A 2
C33_4b C 0.148(2) 0.8819(14) 0.4655(6) 0.247(11) Uani 0.523(13) 1 d D U P A 2
H33A_4b H 0.1514 0.9268 0.4658 0.370 Uiso 0.523(13) 1 calc R U P A 2
H33B_4b H 0.1171 0.8690 0.4760 0.370 Uiso 0.523(13) 1 calc R U P A 2
H33C_4b H 0.1875 0.8634 0.4690 0.370 Uiso 0.523(13) 1 calc R U P A 2
C1_6 C 0.2237(14) 0.2520(19) 0.3869(5) 0.114(8) Uani 0.25 1 d D U P B -1
H1_6 H 0.2213 0.2495 0.4020 0.136 Uiso 0.25 1 calc R U P B -1
C6_6 C 0.235(3) 0.3148(17) 0.3786(4) 0.111(8) Uani 0.25 1 d D U P B -1
H6A_6 H 0.2739 0.3315 0.3847 0.133 Uiso 0.25 1 calc R U P B -1
H6B_6 H 0.2012 0.3426 0.3824 0.133 Uiso 0.25 1 calc R U P B -1
C2_6 C 0.216(2) 0.1987(18) 0.3770(4) 0.111(7) Uani 0.25 1 d D U P B -1
H2_6 H 0.2069 0.1621 0.3846 0.133 Uiso 0.25 1 calc R U P B -1
C5_6 C 0.241(3) 0.3101(18) 0.3544(5) 0.108(8) Uani 0.25 1 d D U P B -1
H5A_6 H 0.2093 0.3375 0.3482 0.130 Uiso 0.25 1 calc R U P B -1
H5B_6 H 0.2814 0.3273 0.3504 0.130 Uiso 0.25 1 calc R U P B -1
C3_6 C 0.222(2) 0.1984(19) 0.3547(4) 0.109(7) Uani 0.25 1 d D U P B -1
H3_6 H 0.2161 0.1609 0.3471 0.130 Uiso 0.25 1 calc R U P B -1
C4_6 C 0.2350(16) 0.250(2) 0.3438(4) 0.103(8) Uani 0.25 1 d D U P B -1
H4_6 H 0.2408 0.2471 0.3289 0.123 Uiso 0.25 1 calc R U P B -1
B1_7 B 0.2500 0.7500 0.3750(7) 0.200(6) Uani 1 2 d S TU P . .
F2_7 F 0.2068(7) 0.7262(5) 0.36106(18) 0.219(4) Uani 1 1 d . U . . .
F3_7 F 0.2276(6) 0.7957(4) 0.38704(16) 0.202(4) Uani 1 1 d . U . . .
B1_8 B 0.2500 0.7500 0.2500 0.094(4) Uani 1 4 d S TU P . .
F2_8 F 0.3011(3) 0.7501(3) 0.26279(10) 0.1156(18) Uani 1 1 d . U . . .
N1_9 N 0.2500 0.2500 0.59726(19) 0.137(8) Uani 1 4 d DS TU P . .
C2_9 C 0.2500 0.2500 0.6137(3) 0.177(9) Uani 1 4 d DS TU P . .
C3_9 C 0.2500 0.2500 0.6353(2) 0.161(10) Uani 1 4 d DS TU P . .
H3A_9 H 0.2913 0.2547 0.6404 0.193 Uiso 0.25 1 d R U P . .
H3B_9 H 0.2334 0.2119 0.6404 0.193 Uiso 0.25 1 d R U P . .
H3C_9 H 0.2253 0.2835 0.6404 0.193 Uiso 0.25 1 d R U P . .


_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_1 N3_3 2.036(5) 2 ?
Pd1_1 N3_3 2.036(5) 4 ?
Pd1_1 N3_3 2.036(5) 3 ?
Pd1_1 N3_3 2.036(5) . ?
Pd2_1 N1_4 2.011(6) . ?
Pd2_1 N1_4 2.011(6) 4 ?
Pd2_1 N1_4 2.011(6) 3 ?
Pd2_1 N1_4 2.011(6) 2 ?
Pd3_1 N1_3 2.015(7) . ?
Pd3_1 N1_3 2.015(7) 2 ?
Pd3_1 N1_3 2.015(7) 4 ?
Pd3_1 N1_3 2.015(7) 3 ?
Pd4_1 N3_4 2.021(8) 4 ?
Pd4_1 N3_4 2.021(8) 3 ?
Pd4_1 N3_4 2.021(8) 2 ?
Pd4_1 N3_4 2.021(8) . ?
O1_3 C14_3 1.215(7) . ?
N1_3 C1_3 1.330(7) . ?
N1_3 C5_3 1.341(8) . ?
C1_3 C2_3 1.398(8) . ?
C1_3 H1_3 0.9500 . ?
N2_3 C11_3 1.381(8) . ?
N2_3 C16_3 1.402(8) . ?
N2_3 C28_3 1.477(8) . ?
C2_3 C3_3 1.390(9) . ?
C2_3 C6_3 1.432(7) . ?
N3_3 C24_3 1.324(7) . ?
N3_3 C25_3 1.333(7) . ?
C3_3 C4_3 1.366(8) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.387(10) . ?
C4_3 H4_3 0.9500 . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.193(7) . ?
C7_3 C8_3 1.435(7) . ?
C8_3 C9_3 1.385(8) . ?
C8_3 C13_3 1.389(7) . ?
C9_3 C10_3 1.380(8) . ?
C9_3 H9_3 0.9500 . ?
C10_3 C11_3 1.387(7) . ?
C10_3 H10_3 0.9500 . ?
C11_3 C12_3 1.399(8) . ?
C12_3 C13_3 1.394(8) . ?
C12_3 C14_3 1.473(8) . ?
C13_3 H13_3 0.9500 . ?
C14_3 C15_3 1.476(8) . ?
C15_3 C17_3 1.383(8) . ?
C15_3 C16_3 1.395(7) . ?
C16_3 C20_3 1.386(7) . ?
C17_3 C18_3 1.388(7) . ?
C17_3 H17_3 0.9500 . ?
C18_3 C19_3 1.396(8) . ?
C18_3 C21_3 1.427(7) . ?
C19_3 C20_3 1.377(7) . ?
C19_3 H19_3 0.9500 . ?
C20_3 H20_3 0.9500 . ?
C21_3 C22_3 1.192(7) . ?
C22_3 C23_3 1.436(6) . ?
C23_3 C27_3 1.373(8) . ?
C23_3 C24_3 1.394(7) . ?
C24_3 H24_3 0.9500 . ?
C25_3 C26_3 1.376(9) . ?
C25_3 H25_3 0.9500 . ?
C26_3 C27_3 1.382(8) . ?
C26_3 H26_3 0.9500 . ?
C27_3 H27_3 0.9500 . ?
C28_3 C29_3 1.510(10) . ?
C28_3 H28A_3 0.9900 . ?
C28_3 H28B_3 0.9900 . ?
C29_3 C30_3 1.481(9) . ?
C29_3 H29A_3 0.9900 . ?
C29_3 H29B_3 0.9900 . ?
C30_3 C31_3 1.541(13) . ?
C30_3 H30A_3 0.9900 . ?
C30_3 H30B_3 0.9900 . ?
C31_3 C32_3 1.503(15) . ?
C31_3 H31A_3 0.9900 . ?
C31_3 H31B_3 0.9900 . ?
C32_3 C33_3 1.528(19) . ?
C32_3 H32A_3 0.9900 . ?
C32_3 H32B_3 0.9900 . ?
C33_3 H33A_3 0.9800 . ?
C33_3 H33B_3 0.9800 . ?
C33_3 H33C_3 0.9800 . ?
O1_4 C14_4 1.224(7) . ?
N1_4 C1_4 1.333(7) . ?
N1_4 C5_4 1.342(8) . ?
C1_4 C2_4 1.408(8) . ?
C1_4 H1_4 0.9500 . ?
N2_4 C11_4 1.395(9) . ?
N2_4 C16_4 1.407(9) . ?
N2_4 C28_4 1.479(9) . ?
C2_4 C3_4 1.382(9) . ?
C2_4 C6_4 1.431(7) . ?
N3_4 C25_4 1.323(8) . ?
N3_4 C24_4 1.333(8) . ?
C3_4 C4_4 1.387(9) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.378(9) . ?
C4_4 H4_4 0.9500 . ?
C5_4 H5_4 0.9500 . ?
C6_4 C7_4 1.197(7) . ?
C7_4 C8_4 1.428(7) . ?
C8_4 C13_4 1.386(7) . ?
C8_4 C9_4 1.395(8) . ?
C9_4 C10_4 1.377(8) . ?
C9_4 H9_4 0.9500 . ?
C10_4 C11_4 1.390(8) . ?
C10_4 H10_4 0.9500 . ?
C11_4 C12_4 1.410(8) . ?
C12_4 C13_4 1.378(9) . ?
C12_4 C14_4 1.469(9) . ?
C13_4 H13_4 0.9500 . ?
C14_4 C15_4 1.455(9) . ?
C15_4 C17_4 1.378(8) . ?
C15_4 C16_4 1.402(8) . ?
C16_4 C20_4 1.396(8) . ?
C17_4 C18_4 1.388(7) . ?
C17_4 H17_4 0.9500 . ?
C18_4 C19_4 1.400(9) . ?
C18_4 C21_4 1.436(7) . ?
C19_4 C20_4 1.375(8) . ?
C19_4 H19_4 0.9500 . ?
C20_4 H20_4 0.9500 . ?
C21_4 C22_4 1.193(7) . ?
C22_4 C23_4 1.435(7) . ?
C23_4 C24_4 1.390(9) . ?
C23_4 C27_4 1.395(9) . ?
C24_4 H24_4 0.9500 . ?
C25_4 C26_4 1.394(10) . ?
C25_4 H25_4 0.9500 . ?
C26_4 C27_4 1.379(9) . ?
C26_4 H26_4 0.9500 . ?
C27_4 H27_4 0.9500 . ?
C28_4 C29_4 1.551(14) . ?
C28_4 H28A_4 0.9900 . ?
C28_4 H28B_4 0.9900 . ?
C29_4 C30_4a 1.508(19) . ?
C29_4 C30_4b 1.560(18) . ?
C29_4 H29A_4a 0.9900 . ?
C29_4 H29B_4a 0.9900 . ?
C29_4 H29A_4b 0.9900 . ?
C29_4 H29B_4b 0.9900 . ?
C30_4a C31_4a 1.53(2) . ?
C30_4a H30A_4a 0.9900 . ?
C30_4a H30B_4a 0.9900 . ?
C31_4a C32_4a 1.52(3) . ?
C31_4a H31A_4a 0.9900 . ?
C31_4a H31B_4a 0.9900 . ?
C32_4a C33_4a 1.55(3) . ?
C32_4a H32A_4a 0.9900 . ?
C32_4a H32B_4a 0.9900 . ?
C33_4a H33A_4a 0.9800 . ?
C33_4a H33B_4a 0.9800 . ?
C33_4a H33C_4a 0.9800 . ?
C30_4b C31_4b 1.53(2) . ?
C30_4b H30A_4b 0.9900 . ?
C30_4b H30B_4b 0.9900 . ?
C31_4b C32_4b 1.60(2) . ?
C31_4b H31A_4b 0.9900 . ?
C31_4b H31B_4b 0.9900 . ?
C32_4b C33_4b 1.51(3) . ?
C32_4b H32A_4b 0.9900 . ?
C32_4b H32B_4b 0.9900 . ?
C33_4b H33A_4b 0.9800 . ?
C33_4b H33B_4b 0.9800 . ?
C33_4b H33C_4b 0.9800 . ?
C1_6 C2_6 1.33(3) . ?
C1_6 C6_6 1.49(2) . ?
C1_6 H1_6 0.9500 . ?
C6_6 C5_6 1.53(3) . ?
C6_6 H6A_6 0.9900 . ?
C6_6 H6B_6 0.9900 . ?
C2_6 C3_6 1.411(19) . ?
C2_6 H2_6 0.9500 . ?
C5_6 C4_6 1.48(2) . ?
C5_6 H5A_6 0.9900 . ?
C5_6 H5B_6 0.9900 . ?
C3_6 C4_6 1.34(2) . ?
C3_6 H3_6 0.9500 . ?
C4_6 H4_6 0.9500 . ?
B1_7 F3_7 1.34(3) . ?
B1_7 F3_7 1.34(3) 2_565 ?
B1_7 F2_7 1.39(3) . ?
B1_7 F2_7 1.39(3) 2_565 ?
B1_8 F2_8 1.373(6) . ?
B1_8 F2_8 1.373(6) 8_665 ?
B1_8 F2_8 1.373(6) 2_565 ?
B1_8 F2_8 1.373(6) 7_455 ?
N1_9 C2_9 1.038(19) . ?
C2_9 C3_9 1.355(19) . ?
C3_9 H3A_9 0.9600 . ?
C3_9 H3B_9 0.9600 . ?
C3_9 H3C_9 0.9600 . ?

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
N3_3 Pd1_1 N3_3 89.980(6) 2 4 ?
N3_3 Pd1_1 N3_3 89.980(7) 2 3 ?
N3_3 Pd1_1 N3_3 177.9(3) 4 3 ?
N3_3 Pd1_1 N3_3 177.9(3) 2 . ?
N3_3 Pd1_1 N3_3 89.980(7) 4 . ?
N3_3 Pd1_1 N3_3 89.980(7) 3 . ?
N1_4 Pd2_1 N1_4 89.994(5) . 4 ?
N1_4 Pd2_1 N1_4 89.995(5) . 3 ?
N1_4 Pd2_1 N1_4 178.9(5) 4 3 ?
N1_4 Pd2_1 N1_4 178.9(5) . 2 ?
N1_4 Pd2_1 N1_4 89.995(5) 4 2 ?
N1_4 Pd2_1 N1_4 89.995(5) 3 2 ?
N1_3 Pd3_1 N1_3 178.8(4) . 2 ?
N1_3 Pd3_1 N1_3 89.995(5) . 4 ?
N1_3 Pd3_1 N1_3 89.994(4) 2 4 ?
N1_3 Pd3_1 N1_3 89.992(4) . 3 ?
N1_3 Pd3_1 N1_3 89.994(5) 2 3 ?
N1_3 Pd3_1 N1_3 178.8(4) 4 3 ?
N3_4 Pd4_1 N3_4 179.2(5) 4 3 ?
N3_4 Pd4_1 N3_4 89.998(4) 4 2 ?
N3_4 Pd4_1 N3_4 89.998(5) 3 2 ?
N3_4 Pd4_1 N3_4 89.998(5) 4 . ?
N3_4 Pd4_1 N3_4 89.997(4) 3 . ?
N3_4 Pd4_1 N3_4 179.3(5) 2 . ?
C1_3 N1_3 C5_3 119.0(7) . . ?
C1_3 N1_3 Pd3_1 117.5(5) . . ?
C5_3 N1_3 Pd3_1 123.4(6) . . ?
N1_3 C1_3 C2_3 122.5(7) . . ?
N1_3 C1_3 H1_3 118.8 . . ?
C2_3 C1_3 H1_3 118.8 . . ?
C11_3 N2_3 C16_3 121.8(6) . . ?
C11_3 N2_3 C28_3 120.0(6) . . ?
C16_3 N2_3 C28_3 118.1(6) . . ?
C3_3 C2_3 C1_3 117.8(6) . . ?
C3_3 C2_3 C6_3 121.6(7) . . ?
C1_3 C2_3 C6_3 120.5(7) . . ?
C24_3 N3_3 C25_3 119.6(6) . . ?
C24_3 N3_3 Pd1_1 120.4(4) . . ?
C25_3 N3_3 Pd1_1 120.0(5) . . ?
C4_3 C3_3 C2_3 119.6(8) . . ?
C4_3 C3_3 H3_3 120.2 . . ?
C2_3 C3_3 H3_3 120.2 . . ?
C3_3 C4_3 C5_3 119.3(8) . . ?
C3_3 C4_3 H4_3 120.4 . . ?
C5_3 C4_3 H4_3 120.4 . . ?
N1_3 C5_3 C4_3 121.9(8) . . ?
N1_3 C5_3 H5_3 119.1 . . ?
C4_3 C5_3 H5_3 119.1 . . ?
C7_3 C6_3 C2_3 176.1(11) . . ?
C6_3 C7_3 C8_3 174.4(10) . . ?
C9_3 C8_3 C13_3 118.3(6) . . ?
C9_3 C8_3 C7_3 120.3(7) . . ?
C13_3 C8_3 C7_3 121.4(7) . . ?
C10_3 C9_3 C8_3 121.5(7) . . ?
C10_3 C9_3 H9_3 119.3 . . ?
C8_3 C9_3 H9_3 119.3 . . ?
C9_3 C10_3 C11_3 120.9(7) . . ?
C9_3 C10_3 H10_3 119.5 . . ?
C11_3 C10_3 H10_3 119.5 . . ?
N2_3 C11_3 C10_3 122.1(6) . . ?
N2_3 C11_3 C12_3 120.0(6) . . ?
C10_3 C11_3 C12_3 117.9(6) . . ?
C13_3 C12_3 C11_3 120.9(6) . . ?
C13_3 C12_3 C14_3 117.3(6) . . ?
C11_3 C12_3 C14_3 121.7(6) . . ?
C8_3 C13_3 C12_3 120.4(7) . . ?
C8_3 C13_3 H13_3 119.8 . . ?
C12_3 C13_3 H13_3 119.8 . . ?
O1_3 C14_3 C12_3 122.6(7) . . ?
O1_3 C14_3 C15_3 122.6(6) . . ?
C12_3 C14_3 C15_3 114.8(6) . . ?
C17_3 C15_3 C16_3 120.6(6) . . ?
C17_3 C15_3 C14_3 118.2(6) . . ?
C16_3 C15_3 C14_3 121.2(6) . . ?
C20_3 C16_3 C15_3 117.8(6) . . ?
C20_3 C16_3 N2_3 121.9(6) . . ?
C15_3 C16_3 N2_3 120.2(6) . . ?
C15_3 C17_3 C18_3 121.2(6) . . ?
C15_3 C17_3 H17_3 119.4 . . ?
C18_3 C17_3 H17_3 119.4 . . ?
C17_3 C18_3 C19_3 118.3(6) . . ?
C17_3 C18_3 C21_3 121.0(7) . . ?
C19_3 C18_3 C21_3 120.8(7) . . ?
C20_3 C19_3 C18_3 120.2(7) . . ?
C20_3 C19_3 H19_3 119.9 . . ?
C18_3 C19_3 H19_3 119.9 . . ?
C19_3 C20_3 C16_3 121.9(7) . . ?
C19_3 C20_3 H20_3 119.1 . . ?
C16_3 C20_3 H20_3 119.1 . . ?
C22_3 C21_3 C18_3 177.4(10) . . ?
C21_3 C22_3 C23_3 174.7(9) . . ?
C27_3 C23_3 C24_3 117.3(6) . . ?
C27_3 C23_3 C22_3 123.5(6) . . ?
C24_3 C23_3 C22_3 118.9(6) . . ?
N3_3 C24_3 C23_3 122.2(6) . . ?
N3_3 C24_3 H24_3 118.9 . . ?
C23_3 C24_3 H24_3 118.9 . . ?
N3_3 C25_3 C26_3 122.1(7) . . ?
N3_3 C25_3 H25_3 118.9 . . ?
C26_3 C25_3 H25_3 118.9 . . ?
C25_3 C26_3 C27_3 117.9(7) . . ?
C25_3 C26_3 H26_3 121.1 . . ?
C27_3 C26_3 H26_3 121.1 . . ?
C23_3 C27_3 C26_3 120.7(7) . . ?
C23_3 C27_3 H27_3 119.6 . . ?
C26_3 C27_3 H27_3 119.6 . . ?
N2_3 C28_3 C29_3 112.0(6) . . ?
N2_3 C28_3 H28A_3 109.2 . . ?
C29_3 C28_3 H28A_3 109.2 . . ?
N2_3 C28_3 H28B_3 109.2 . . ?
C29_3 C28_3 H28B_3 109.2 . . ?
H28A_3 C28_3 H28B_3 107.9 . . ?
C30_3 C29_3 C28_3 114.1(7) . . ?
C30_3 C29_3 H29A_3 108.7 . . ?
C28_3 C29_3 H29A_3 108.7 . . ?
C30_3 C29_3 H29B_3 108.7 . . ?
C28_3 C29_3 H29B_3 108.7 . . ?
H29A_3 C29_3 H29B_3 107.6 . . ?
C29_3 C30_3 C31_3 109.8(9) . . ?
C29_3 C30_3 H30A_3 109.7 . . ?
C31_3 C30_3 H30A_3 109.7 . . ?
C29_3 C30_3 H30B_3 109.7 . . ?
C31_3 C30_3 H30B_3 109.7 . . ?
H30A_3 C30_3 H30B_3 108.2 . . ?
C32_3 C31_3 C30_3 123.6(13) . . ?
C32_3 C31_3 H31A_3 106.4 . . ?
C30_3 C31_3 H31A_3 106.4 . . ?
C32_3 C31_3 H31B_3 106.4 . . ?
C30_3 C31_3 H31B_3 106.4 . . ?
H31A_3 C31_3 H31B_3 106.5 . . ?
C31_3 C32_3 C33_3 110.4(14) . . ?
C31_3 C32_3 H32A_3 109.6 . . ?
C33_3 C32_3 H32A_3 109.6 . . ?
C31_3 C32_3 H32B_3 109.6 . . ?
C33_3 C32_3 H32B_3 109.6 . . ?
H32A_3 C32_3 H32B_3 108.1 . . ?
C32_3 C33_3 H33A_3 109.5 . . ?
C32_3 C33_3 H33B_3 109.5 . . ?
H33A_3 C33_3 H33B_3 109.5 . . ?
C32_3 C33_3 H33C_3 109.5 . . ?
H33A_3 C33_3 H33C_3 109.5 . . ?
H33B_3 C33_3 H33C_3 109.5 . . ?
C1_4 N1_4 C5_4 119.0(7) . . ?
C1_4 N1_4 Pd2_1 119.9(5) . . ?
C5_4 N1_4 Pd2_1 121.1(6) . . ?
N1_4 C1_4 C2_4 122.0(7) . . ?
N1_4 C1_4 H1_4 119.0 . . ?
C2_4 C1_4 H1_4 119.0 . . ?
C11_4 N2_4 C16_4 120.2(7) . . ?
C11_4 N2_4 C28_4 121.5(8) . . ?
C16_4 N2_4 C28_4 118.2(8) . . ?
C3_4 C2_4 C1_4 117.5(7) . . ?
C3_4 C2_4 C6_4 123.2(7) . . ?
C1_4 C2_4 C6_4 119.3(7) . . ?
C25_4 N3_4 C24_4 118.6(8) . . ?
C25_4 N3_4 Pd4_1 122.8(7) . . ?
C24_4 N3_4 Pd4_1 118.6(6) . . ?
C2_4 C3_4 C4_4 120.8(7) . . ?
C2_4 C3_4 H3_4 119.6 . . ?
C4_4 C3_4 H3_4 119.6 . . ?
C5_4 C4_4 C3_4 117.4(8) . . ?
C5_4 C4_4 H4_4 121.3 . . ?
C3_4 C4_4 H4_4 121.3 . . ?
N1_4 C5_4 C4_4 123.2(8) . . ?
N1_4 C5_4 H5_4 118.4 . . ?
C4_4 C5_4 H5_4 118.4 . . ?
C7_4 C6_4 C2_4 178.6(9) . . ?
C6_4 C7_4 C8_4 176.8(11) . . ?
C13_4 C8_4 C9_4 117.7(7) . . ?
C13_4 C8_4 C7_4 121.2(7) . . ?
C9_4 C8_4 C7_4 121.1(7) . . ?
C10_4 C9_4 C8_4 120.9(8) . . ?
C10_4 C9_4 H9_4 119.6 . . ?
C8_4 C9_4 H9_4 119.6 . . ?
C9_4 C10_4 C11_4 121.5(8) . . ?
C9_4 C10_4 H10_4 119.3 . . ?
C11_4 C10_4 H10_4 119.3 . . ?
C10_4 C11_4 N2_4 121.7(7) . . ?
C10_4 C11_4 C12_4 117.8(7) . . ?
N2_4 C11_4 C12_4 120.5(7) . . ?
C13_4 C12_4 C11_4 120.0(7) . . ?
C13_4 C12_4 C14_4 118.6(6) . . ?
C11_4 C12_4 C14_4 121.4(7) . . ?
C12_4 C13_4 C8_4 122.0(7) . . ?
C12_4 C13_4 H13_4 119.0 . . ?
C8_4 C13_4 H13_4 119.0 . . ?
O1_4 C14_4 C15_4 124.3(7) . . ?
O1_4 C14_4 C12_4 120.3(7) . . ?
C15_4 C14_4 C12_4 115.4(6) . . ?
C17_4 C15_4 C16_4 119.9(7) . . ?
C17_4 C15_4 C14_4 118.6(7) . . ?
C16_4 C15_4 C14_4 121.5(7) . . ?
C20_4 C16_4 C15_4 119.9(8) . . ?
C20_4 C16_4 N2_4 119.2(7) . . ?
C15_4 C16_4 N2_4 120.9(7) . . ?
C15_4 C17_4 C18_4 120.4(7) . . ?
C15_4 C17_4 H17_4 119.8 . . ?
C18_4 C17_4 H17_4 119.8 . . ?
C17_4 C18_4 C19_4 119.4(7) . . ?
C17_4 C18_4 C21_4 120.1(8) . . ?
C19_4 C18_4 C21_4 120.4(8) . . ?
C20_4 C19_4 C18_4 120.7(9) . . ?
C20_4 C19_4 H19_4 119.6 . . ?
C18_4 C19_4 H19_4 119.6 . . ?
C19_4 C20_4 C16_4 119.6(9) . . ?
C19_4 C20_4 H20_4 120.2 . . ?
C16_4 C20_4 H20_4 120.2 . . ?
C22_4 C21_4 C18_4 174.4(14) . . ?
C21_4 C22_4 C23_4 178.4(14) . . ?
C24_4 C23_4 C27_4 117.6(7) . . ?
C24_4 C23_4 C22_4 120.0(9) . . ?
C27_4 C23_4 C22_4 122.4(9) . . ?
N3_4 C24_4 C23_4 123.3(8) . . ?
N3_4 C24_4 H24_4 118.3 . . ?
C23_4 C24_4 H24_4 118.3 . . ?
N3_4 C25_4 C26_4 122.6(9) . . ?
N3_4 C25_4 H25_4 118.7 . . ?
C26_4 C25_4 H25_4 118.7 . . ?
C27_4 C26_4 C25_4 118.7(9) . . ?
C27_4 C26_4 H26_4 120.6 . . ?
C25_4 C26_4 H26_4 120.6 . . ?
C26_4 C27_4 C23_4 119.2(9) . . ?
C26_4 C27_4 H27_4 120.4 . . ?
C23_4 C27_4 H27_4 120.4 . . ?
N2_4 C28_4 C29_4 110.2(11) . . ?
N2_4 C28_4 H28A_4 109.6 . . ?
C29_4 C28_4 H28A_4 109.6 . . ?
N2_4 C28_4 H28B_4 109.6 . . ?
C29_4 C28_4 H28B_4 109.6 . . ?
H28A_4 C28_4 H28B_4 108.1 . . ?
C30_4a C29_4 C28_4 113.8(17) . . ?
C28_4 C29_4 C30_4b 108.6(18) . . ?
C30_4a C29_4 H29A_4a 108.8 . . ?
C28_4 C29_4 H29A_4a 108.8 . . ?
C30_4a C29_4 H29B_4a 108.8 . . ?
C28_4 C29_4 H29B_4a 108.8 . . ?
H29A_4a C29_4 H29B_4a 107.7 . . ?
C28_4 C29_4 H29A_4b 110.0 . . ?
C30_4b C29_4 H29A_4b 110.0 . . ?
C28_4 C29_4 H29B_4b 110.0 . . ?
C30_4b C29_4 H29B_4b 110.0 . . ?
H29A_4b C29_4 H29B_4b 108.3 . . ?
C29_4 C30_4a C31_4a 114(2) . . ?
C29_4 C30_4a H30A_4a 108.8 . . ?
C31_4a C30_4a H30A_4a 108.9 . . ?
C29_4 C30_4a H30B_4a 108.9 . . ?
C31_4a C30_4a H30B_4a 108.8 . . ?
H30A_4a C30_4a H30B_4a 107.7 . . ?
C32_4a C31_4a C30_4a 114(3) . . ?
C32_4a C31_4a H31A_4a 108.8 . . ?
C30_4a C31_4a H31A_4a 108.8 . . ?
C32_4a C31_4a H31B_4a 108.8 . . ?
C30_4a C31_4a H31B_4a 108.8 . . ?
H31A_4a C31_4a H31B_4a 107.7 . . ?
C31_4a C32_4a C33_4a 108(3) . . ?
C31_4a C32_4a H32A_4a 110.0 . . ?
C33_4a C32_4a H32A_4a 110.0 . . ?
C31_4a C32_4a H32B_4a 110.0 . . ?
C33_4a C32_4a H32B_4a 110.0 . . ?
H32A_4a C32_4a H32B_4a 108.4 . . ?
C32_4a C33_4a H33A_4a 109.5 . . ?
C32_4a C33_4a H33B_4a 109.5 . . ?
H33A_4a C33_4a H33B_4a 109.5 . . ?
C32_4a C33_4a H33C_4a 109.5 . . ?
H33A_4a C33_4a H33C_4a 109.5 . . ?
H33B_4a C33_4a H33C_4a 109.5 . . ?
C31_4b C30_4b C29_4 110(2) . . ?
C31_4b C30_4b H30A_4b 109.7 . . ?
C29_4 C30_4b H30A_4b 109.7 . . ?
C31_4b C30_4b H30B_4b 109.7 . . ?
C29_4 C30_4b H30B_4b 109.7 . . ?
H30A_4b C30_4b H30B_4b 108.2 . . ?
C30_4b C31_4b C32_4b 108(2) . . ?
C30_4b C31_4b H31A_4b 110.0 . . ?
C32_4b C31_4b H31A_4b 110.0 . . ?
C30_4b C31_4b H31B_4b 110.0 . . ?
C32_4b C31_4b H31B_4b 110.0 . . ?
H31A_4b C31_4b H31B_4b 108.4 . . ?
C33_4b C32_4b C31_4b 107(2) . . ?
C33_4b C32_4b H32A_4b 110.4 . . ?
C31_4b C32_4b H32A_4b 110.4 . . ?
C33_4b C32_4b H32B_4b 110.4 . . ?
C31_4b C32_4b H32B_4b 110.4 . . ?
H32A_4b C32_4b H32B_4b 108.6 . . ?
C32_4b C33_4b H33A_4b 109.5 . . ?
C32_4b C33_4b H33B_4b 109.5 . . ?
H33A_4b C33_4b H33B_4b 109.5 . . ?
C32_4b C33_4b H33C_4b 109.5 . . ?
H33A_4b C33_4b H33C_4b 109.5 . . ?
H33B_4b C33_4b H33C_4b 109.5 . . ?
C2_6 C1_6 C6_6 131(3) . . ?
C2_6 C1_6 H1_6 114.5 . . ?
C6_6 C1_6 H1_6 114.5 . . ?
C1_6 C6_6 C5_6 108(2) . . ?
C1_6 C6_6 H6A_6 110.2 . . ?
C5_6 C6_6 H6A_6 110.2 . . ?
C1_6 C6_6 H6B_6 110.2 . . ?
C5_6 C6_6 H6B_6 110.2 . . ?
H6A_6 C6_6 H6B_6 108.5 . . ?
C1_6 C2_6 C3_6 118(3) . . ?
C1_6 C2_6 H2_6 121.2 . . ?
C3_6 C2_6 H2_6 121.2 . . ?
C4_6 C5_6 C6_6 120(2) . . ?
C4_6 C5_6 H5A_6 107.3 . . ?
C6_6 C5_6 H5A_6 107.3 . . ?
C4_6 C5_6 H5B_6 107.3 . . ?
C6_6 C5_6 H5B_6 107.3 . . ?
H5A_6 C5_6 H5B_6 106.9 . . ?
C4_6 C3_6 C2_6 122(2) . . ?
C4_6 C3_6 H3_6 119.2 . . ?
C2_6 C3_6 H3_6 119.2 . . ?
C3_6 C4_6 C5_6 122(2) . . ?
C3_6 C4_6 H4_6 119.0 . . ?
C5_6 C4_6 H4_6 119.0 . . ?
F3_7 B1_7 F3_7 111(3) . 2_565 ?
F3_7 B1_7 F2_7 112.8(8) . . ?
F3_7 B1_7 F2_7 109.1(6) 2_565 . ?
F3_7 B1_7 F2_7 109.1(6) . 2_565 ?
F3_7 B1_7 F2_7 112.8(8) 2_565 2_565 ?
F2_7 B1_7 F2_7 102(3) . 2_565 ?
F2_8 B1_8 F2_8 110.3(5) . 8_665 ?
F2_8 B1_8 F2_8 108.2(6) . 2_565 ?
F2_8 B1_8 F2_8 110.0(5) 8_665 2_565 ?
F2_8 B1_8 F2_8 110.0(5) . 7_455 ?
F2_8 B1_8 F2_8 108.2(6) 8_665 7_455 ?
F2_8 B1_8 F2_8 110.3(5) 2_565 7_455 ?
N1_9 C2_9 C3_9 180.0 . . ?
C2_9 C3_9 H3A_9 109.5 . . ?
C2_9 C3_9 H3B_9 109.5 . . ?
H3A_9 C3_9 H3B_9 109.5 . . ?
C2_9 C3_9 H3C_9 109.5 . . ?
H3A_9 C3_9 H3C_9 109.5 . . ?
H3B_9 C3_9 H3C_9 109.5 . . ?

_refine_diff_density_max         1.653
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.134
_chemical_properties_physical    
Air-sensitive,Oxygen-sensitive,Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_sl433_sq
_database_code_depnum_ccdc_archive 'CCDC 1952468'
loop_
_audit_author_name
_audit_author_address
'Julian Jacob Holstein'
;TU Dortmund University
Germany
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_sl433_sq            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The extremely poor scattering power of the crystals does not allow
for higher order data to be collected on a modern microfocussed in-house
source.  
;
_vrf_PLAT084_sl433_sq            
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.54 Report
RESPONSE: The high wR2 reflects the flexibility of the structure and weak
crystal quality. Nevertheless geometry and ADP restraints ensure a chemically
and physically meaningful structural model. 
;
_vrf_PLAT082_sl433_sq            
;
PROBLEM: High R1 Value ..................................       0.17 Report
RESPONSE: The high wR2 reflects the flexibility of the structure and weak
crystal quality. Nevertheless geometry and ADP restraints ensure a chemically
and physically meaningful structural model. 
;
# end Validation Reply Form

_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_source_type              'Incoatec I\ms 3.0'
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_detector                 HPAD
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_monochromator  'mirror optics'
_exptl_special_details           ?
_exptl_crystal_recrystallization_method 
'slow vapor diffusion of diethyl ether into an acetonitrile solution of the host-guest complex'
_audit_creation_method           'FinalCif by Daniel Kratzert, Freiburg 2019'
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C270 H224 B3 Cl2.50 F12 N24 O10 Pd4'
_chemical_formula_weight         4739.37

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'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0492 0.0322 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, z-1/2'

_cell_length_a                   21.837(2)
_cell_length_b                   21.837(2)
_cell_length_c                   62.930(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     30009(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9419
_cell_measurement_theta_min      2.4625
_cell_measurement_theta_max      60.723
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_F_000             9766
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.587
_shelx_estimated_absorpt_T_min   0.782
_shelx_estimated_absorpt_T_max   0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5874
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            130428
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_av_R_equivalents  0.1137
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -69
_diffrn_reflns_limit_l_max       69
_diffrn_reflns_theta_min         2.862
_diffrn_reflns_theta_max         58.922
_diffrn_reflns_theta_full        58.922
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             10657
_reflns_number_gt                6797
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       'Bruker BIS V6.2.0 RC3/2016-02-03'
_computing_cell_refinement       'SAINT V8.37A'
_computing_data_reduction        'SAINT V8.37A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXle (H"ubschle 2011)'
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10657
_refine_ls_number_parameters     841
_refine_ls_number_restraints     1658
_refine_ls_R_factor_all          0.2156
_refine_ls_R_factor_gt           0.1677
_refine_ls_wR_factor_ref         0.5366
_refine_ls_wR_factor_gt          0.5024
_refine_ls_goodness_of_fit_ref   2.135
_refine_ls_restrained_S_all      2.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_1 Pd 0.2500 0.2500 0.45021(3) 0.0459(6) Uani 1 4 d S T P . .
Pd2_1 Pd 0.2500 0.2500 0.28057(3) 0.0561(6) Uani 1 4 d S T P . .
Pd3_1 Pd 0.2500 0.2500 0.17858(3) 0.0650(7) Uani 1 4 d S T P . .
Pd4_1 Pd 0.2500 0.2500 0.55172(3) 0.0685(7) Uani 1 4 d S T P . .
Cl1_2 Cl 0.2500 0.2500 0.49944(9) 0.0575(17) Uani 1 4 d S T P . .
Cl2_2 Cl 0.2500 0.2500 0.23073(12) 0.086(2) Uani 1 4 d S T P . .
Cl3_2 Cl 0.2500 0.2500 0.5984(2) 0.136(9) Uani 0.5 4 d S T P . .
O1_3 O 0.3256(4) 0.4122(4) 0.41413(15) 0.076(3) Uani 1 1 d D U . . .
N1_3 N 0.2871(6) 0.3348(5) 0.55134(14) 0.084(3) Uani 1 1 d D U . . .
C1_3 C 0.2929(6) 0.3642(5) 0.53283(16) 0.083(4) Uani 1 1 d D U . . .
H1_3 H 0.2780 0.3446 0.5204 0.099 Uiso 1 1 calc R U . . .
N2_3 N 0.3397(6) 0.6000(4) 0.41543(14) 0.119(4) Uani 1 1 d D U . . .
C2_3 C 0.3193(7) 0.4218(5) 0.53065(15) 0.104(4) Uani 1 1 d D U . . .
N3_3 N 0.2930(4) 0.3315(4) 0.28074(14) 0.058(2) Uani 1 1 d D U . . .
C3_3 C 0.3415(8) 0.4497(6) 0.54889(18) 0.120(5) Uani 1 1 d D U . . .
H3_3 H 0.3600 0.4890 0.5482 0.144 Uiso 1 1 calc R U . . .
C4_3 C 0.3362(8) 0.4193(7) 0.56793(19) 0.120(5) Uani 1 1 d D U . . .
H4_3 H 0.3513 0.4374 0.5806 0.144 Uiso 1 1 calc R U . . .
C5_3 C 0.3088(7) 0.3625(6) 0.56858(18) 0.111(5) Uani 1 1 d D U . . .
H5_3 H 0.3053 0.3423 0.5819 0.133 Uiso 1 1 calc R U . . .
C6_3 C 0.3240(8) 0.4517(7) 0.51056(16) 0.105(5) Uani 1 1 d D U . . .
C7_3 C 0.3263(9) 0.4720(7) 0.49291(17) 0.116(5) Uani 1 1 d D U . . .
C8_3 C 0.3285(7) 0.5038(5) 0.47300(15) 0.111(4) Uani 1 1 d D U . . .
C9_3 C 0.3330(9) 0.5678(6) 0.47270(19) 0.128(5) Uani 1 1 d D U . . .
H9_3 H 0.3345 0.5896 0.4857 0.153 Uiso 1 1 calc R U . . .
C10_3 C 0.3354(8) 0.5995(5) 0.45388(16) 0.126(5) Uani 1 1 d D U . . .
H10_3 H 0.3369 0.6430 0.4539 0.151 Uiso 1 1 calc R U . . .
C11_3 C 0.3357(6) 0.5675(4) 0.43473(16) 0.109(4) Uani 1 1 d D U . . .
C12_3 C 0.3314(5) 0.5032(4) 0.43481(15) 0.083(3) Uani 1 1 d D U . . .
C13_3 C 0.3276(7) 0.4715(5) 0.45394(15) 0.098(4) Uani 1 1 d D U . . .
H13_3 H 0.3244 0.4282 0.4540 0.118 Uiso 1 1 calc R U . . .
C14_3 C 0.3315(5) 0.4680(4) 0.41497(14) 0.075(3) Uani 1 1 d D U . . .
C15_3 C 0.3368(5) 0.5049(4) 0.39538(14) 0.070(3) Uani 1 1 d D U . . .
C16_3 C 0.3403(6) 0.5689(4) 0.39607(15) 0.087(4) Uani 1 1 d D U . . .
C17_3 C 0.3374(5) 0.4737(5) 0.37615(14) 0.069(3) Uani 1 1 d D U . . .
H17_3 H 0.3361 0.4303 0.3759 0.083 Uiso 1 1 calc R U . . .
C18_3 C 0.3397(5) 0.5063(4) 0.35726(13) 0.071(3) Uani 1 1 d D U . . .
C19_3 C 0.3432(6) 0.5698(4) 0.35803(17) 0.075(3) Uani 1 1 d D U . . .
H19_3 H 0.3452 0.5923 0.3451 0.090 Uiso 1 1 calc R U . . .
C20_3 C 0.3438(7) 0.6010(5) 0.37705(15) 0.087(4) Uani 1 1 d D U . . .
H20_3 H 0.3466 0.6444 0.3772 0.104 Uiso 1 1 calc R U . . .
C21_3 C 0.3387(6) 0.4754(5) 0.33706(15) 0.075(4) Uani 1 1 d D U . . .
C22_3 C 0.3363(6) 0.4494(5) 0.32051(15) 0.068(3) Uani 1 1 d D U . . .
C23_3 C 0.3299(5) 0.4181(4) 0.30062(14) 0.066(3) Uani 1 1 d D U . . .
C24_3 C 0.3009(5) 0.3609(4) 0.29906(16) 0.063(3) Uani 1 1 d D U . . .
H24_3 H 0.2862 0.3422 0.3117 0.076 Uiso 1 1 calc R U . . .
C25_3 C 0.3152(5) 0.3573(5) 0.26302(17) 0.076(3) Uani 1 1 d D U . . .
H25_3 H 0.3108 0.3359 0.2500 0.092 Uiso 1 1 calc R U . . .
C26_3 C 0.3441(6) 0.4135(5) 0.26285(17) 0.079(4) Uani 1 1 d D U . . .
H26_3 H 0.3585 0.4307 0.2499 0.095 Uiso 1 1 calc R U . . .
C27_3 C 0.3518(6) 0.4441(5) 0.28184(16) 0.083(4) Uani 1 1 d D U . . .
H27_3 H 0.3719 0.4826 0.2821 0.099 Uiso 1 1 calc R U . . .
C28_3 C 0.3442(10) 0.6677(5) 0.4161(3) 0.162(6) Uani 1 1 d D U . . .
H8A_3b H 0.3203 0.6838 0.4282 0.194 Uiso 0.528(17) 1 calc R U P A 2
H8B_3b H 0.3274 0.6854 0.4029 0.194 Uiso 0.528(17) 1 calc R U P A 2
H8C_3c H 0.3157 0.6827 0.4272 0.194 Uiso 0.472(17) 1 calc R U P A 3
H8D_3c H 0.3295 0.6838 0.4023 0.194 Uiso 0.472(17) 1 calc R U P A 3
C29_3b C 0.4123(13) 0.6852(18) 0.4186(9) 0.185(7) Uani 0.528(17) 1 d D U P A 2
H9A_3b H 0.4147 0.7300 0.4208 0.222 Uiso 0.528(17) 1 calc R U P A 2
H9B_3b H 0.4281 0.6653 0.4316 0.222 Uiso 0.528(17) 1 calc R U P A 2
C30_3b C 0.4542(16) 0.669(2) 0.4006(7) 0.198(9) Uani 0.528(17) 1 d D U P A 2
H0A_3b H 0.4395 0.6907 0.3878 0.237 Uiso 0.528(17) 1 calc R U P A 2
H0B_3b H 0.4495 0.6245 0.3978 0.237 Uiso 0.528(17) 1 calc R U P A 2
C31_3b C 0.5225(17) 0.682(2) 0.4029(8) 0.219(11) Uani 0.528(17) 1 d D U P A 2
H1A_3b H 0.5368 0.6677 0.4169 0.262 Uiso 0.528(17) 1 calc R U P A 2
H1B_3b H 0.5295 0.7268 0.4021 0.262 Uiso 0.528(17) 1 calc R U P A 2
C32_3b C 0.560(2) 0.650(2) 0.3851(8) 0.230(13) Uani 0.528(17) 1 d D U P A 2
H2A_3b H 0.5443 0.6617 0.3710 0.276 Uiso 0.528(17) 1 calc R U P A 2
H2B_3b H 0.6036 0.6611 0.3861 0.276 Uiso 0.528(17) 1 calc R U P A 2
C33_3b C 0.552(4) 0.580(2) 0.3886(10) 0.247(18) Uani 0.528(17) 1 d D U P A 2
H3A_3b H 0.5746 0.5580 0.3777 0.370 Uiso 0.528(17) 1 calc R U P A 2
H3B_3b H 0.5671 0.5691 0.4027 0.370 Uiso 0.528(17) 1 calc R U P A 2
H3C_3b H 0.5082 0.5698 0.3876 0.370 Uiso 0.528(17) 1 calc R U P A 2
C29_3c C 0.4062(13) 0.6948(15) 0.4204(12) 0.186(8) Uani 0.472(17) 1 d D U P A 3
H9C_3c H 0.4340 0.6845 0.4085 0.224 Uiso 0.472(17) 1 calc R U P A 3
H9D_3c H 0.4232 0.6762 0.4335 0.224 Uiso 0.472(17) 1 calc R U P A 3
C30_3c C 0.404(2) 0.7642(14) 0.4231(10) 0.201(9) Uani 0.472(17) 1 d D U P A 3
H0C_3c H 0.4049 0.7829 0.4088 0.241 Uiso 0.472(17) 1 calc R U P A 3
H0D_3c H 0.4424 0.7770 0.4304 0.241 Uiso 0.472(17) 1 calc R U P A 3
C31_3c C 0.350(3) 0.7913(17) 0.4353(9) 0.221(12) Uani 0.472(17) 1 d D U P A 3
H1C_3c H 0.3477 0.7720 0.4496 0.265 Uiso 0.472(17) 1 calc R U P A 3
H1D_3c H 0.3114 0.7811 0.4277 0.265 Uiso 0.472(17) 1 calc R U P A 3
C32_3c C 0.354(3) 0.8620(17) 0.4380(8) 0.222(13) Uani 0.472(17) 1 d D U P A 3
H2C_3c H 0.3904 0.8777 0.4304 0.267 Uiso 0.472(17) 1 calc R U P A 3
H2D_3c H 0.3171 0.8816 0.4318 0.267 Uiso 0.472(17) 1 calc R U P A 3
C33_3c C 0.358(4) 0.878(2) 0.4616(8) 0.232(19) Uani 0.472(17) 1 d D U P A 3
H3D_3c H 0.3611 0.9221 0.4634 0.348 Uiso 0.472(17) 1 calc R U P A 3
H3E_3c H 0.3221 0.8622 0.4690 0.348 Uiso 0.472(17) 1 calc R U P A 3
H3F_3c H 0.3952 0.8583 0.4676 0.348 Uiso 0.472(17) 1 calc R U P A 3
O1_4 O 0.4171(3) 0.3114(4) 0.31646(14) 0.070(2) Uani 1 1 d D U . . .
N1_4 N 0.3356(4) 0.2872(4) 0.44970(11) 0.049(2) Uani 1 1 d D U . . .
C1_4 C 0.3654(4) 0.2929(5) 0.43144(13) 0.048(3) Uani 1 1 d D U . . .
H1_4 H 0.3460 0.2789 0.4188 0.058 Uiso 1 1 calc R U . . .
N2_4 N 0.6050(3) 0.3080(4) 0.31504(12) 0.060(2) Uani 1 1 d D U . . .
C2_4 C 0.4238(4) 0.3184(5) 0.42986(13) 0.058(3) Uani 1 1 d D U . . .
N3_4 N 0.3359(4) 0.2835(5) 0.17894(13) 0.068(3) Uani 1 1 d D U . . .
C3_4 C 0.4514(5) 0.3394(6) 0.44854(15) 0.078(4) Uani 1 1 d D U . . .
H3_4 H 0.4915 0.3562 0.4483 0.094 Uiso 1 1 calc R U . . .
C4_4 C 0.4192(5) 0.3355(6) 0.46750(16) 0.085(4) Uani 1 1 d D U . . .
H4_4 H 0.4363 0.3507 0.4803 0.102 Uiso 1 1 calc R U . . .
C5_4 C 0.3618(5) 0.3089(5) 0.46740(14) 0.064(3) Uani 1 1 d D U . . .
H5_4 H 0.3401 0.3060 0.4804 0.076 Uiso 1 1 calc R U . . .
C6_4 C 0.4551(5) 0.3227(6) 0.40990(14) 0.068(3) Uani 1 1 d D U . . .
C7_4 C 0.4807(5) 0.3235(6) 0.39324(14) 0.064(3) Uani 1 1 d D U . . .
C8_4 C 0.5123(4) 0.3227(5) 0.37321(12) 0.064(3) Uani 1 1 d D U . . .
C9_4 C 0.5759(4) 0.3218(6) 0.37267(16) 0.070(3) Uani 1 1 d D U . . .
H9_4 H 0.5984 0.3236 0.3856 0.084 Uiso 1 1 calc R U . . .
C10_4 C 0.6063(4) 0.3183(6) 0.35364(13) 0.074(3) Uani 1 1 d D U . . .
H10_4 H 0.6498 0.3188 0.3535 0.088 Uiso 1 1 calc R U . . .
C11_4 C 0.5745(4) 0.3141(5) 0.33445(13) 0.060(3) Uani 1 1 d D U . . .
C12_4 C 0.5103(4) 0.3153(5) 0.33506(13) 0.057(3) Uani 1 1 d D U . . .
C13_4 C 0.4796(4) 0.3199(5) 0.35427(12) 0.059(3) Uani 1 1 d D U . . .
H13_4 H 0.4361 0.3210 0.3545 0.070 Uiso 1 1 calc R U . . .
C14_4 C 0.4736(4) 0.3114(5) 0.31558(13) 0.056(3) Uani 1 1 d D U . . .
C15_4 C 0.5084(4) 0.3086(4) 0.29574(13) 0.057(3) Uani 1 1 d D U . . .
C16_4 C 0.5728(4) 0.3072(5) 0.29590(13) 0.058(3) Uani 1 1 d D U . . .
C17_4 C 0.4767(5) 0.3088(5) 0.27655(13) 0.063(3) Uani 1 1 d D U . . .
H17_4 H 0.4332 0.3105 0.2765 0.076 Uiso 1 1 calc R U . . .
C18_4 C 0.5086(4) 0.3064(5) 0.25742(12) 0.067(3) Uani 1 1 d D U . . .
C19_4 C 0.5728(4) 0.3039(6) 0.25770(15) 0.065(3) Uani 1 1 d D U . . .
H19_4 H 0.5948 0.3008 0.2447 0.078 Uiso 1 1 calc R U . . .
C20_4 C 0.6043(4) 0.3058(5) 0.27679(13) 0.059(3) Uani 1 1 d D U . . .
H20_4 H 0.6478 0.3060 0.2768 0.071 Uiso 1 1 calc R U . . .
C21_4 C 0.4764(5) 0.3076(6) 0.23750(14) 0.071(3) Uani 1 1 d D U . . .
C22_4 C 0.4532(6) 0.3091(6) 0.22021(14) 0.073(4) Uani 1 1 d D U . . .
C23_4 C 0.4243(5) 0.3104(5) 0.19975(13) 0.074(3) Uani 1 1 d D U . . .
C24_4 C 0.3658(5) 0.2852(5) 0.19751(14) 0.065(3) Uani 1 1 d D U . . .
H24_4 H 0.3463 0.2684 0.2097 0.078 Uiso 1 1 calc R U . . .
C25_4 C 0.3639(5) 0.3080(6) 0.16212(15) 0.073(3) Uani 1 1 d D U . . .
H25_4 H 0.3436 0.3061 0.1488 0.088 Uiso 1 1 calc R U . . .
C26_4 C 0.4203(5) 0.3356(6) 0.16292(16) 0.077(4) Uani 1 1 d D U . . .
H26_4 H 0.4373 0.3539 0.1506 0.092 Uiso 1 1 calc R U . . .
C27_4 C 0.4519(5) 0.3363(6) 0.18192(16) 0.082(4) Uani 1 1 d D U . . .
H27_4 H 0.4915 0.3541 0.1828 0.099 Uiso 1 1 calc R U . . .
C28_4 C 0.6722(4) 0.3052(6) 0.31498(19) 0.063(3) Uani 1 1 d D U . . .
H28A_4 H 0.6862 0.2801 0.3028 0.076 Uiso 1 1 calc R U . . .
H28B_4 H 0.6866 0.2854 0.3282 0.076 Uiso 1 1 calc R U . . .
C29_4 C 0.6995(5) 0.3694(6) 0.3133(2) 0.070(3) Uani 1 1 d D U . . .
H29A_4 H 0.6859 0.3941 0.3257 0.085 Uiso 1 1 calc R U . . .
H29B_4 H 0.6840 0.3894 0.3003 0.085 Uiso 1 1 calc R U . . .
C30_4 C 0.7692(5) 0.3680(8) 0.3127(2) 0.088(4) Uani 1 1 d D U . . .
H30A_4 H 0.7850 0.3490 0.3259 0.105 Uiso 1 1 calc R U . . .
H30B_4 H 0.7831 0.3429 0.3005 0.105 Uiso 1 1 calc R U . . .
C31_4 C 0.7943(8) 0.4326(9) 0.3106(3) 0.133(6) Uani 1 1 d D U . . .
H31A_4 H 0.7774 0.4495 0.2973 0.160 Uiso 1 1 calc R U . . .
H31B_4 H 0.7760 0.4567 0.3223 0.160 Uiso 1 1 calc R U . . .
C32_4 C 0.8593(10) 0.4466(13) 0.3106(5) 0.188(8) Uani 1 1 d D U . . .
H32A_4 H 0.8790 0.4278 0.2980 0.225 Uiso 1 1 calc R U . . .
H32B_4 H 0.8788 0.4296 0.3235 0.225 Uiso 1 1 calc R U . . .
C33_4 C 0.8682(14) 0.5182(13) 0.3100(6) 0.253(13) Uani 1 1 d D U . . .
H33A_4 H 0.9120 0.5278 0.3099 0.380 Uiso 1 1 calc R U . . .
H33B_4 H 0.8491 0.5347 0.2971 0.380 Uiso 1 1 calc R U . . .
H33C_4 H 0.8489 0.5365 0.3225 0.380 Uiso 1 1 calc R U . . .
O1_6 O 0.194(2) 0.285(2) 0.3715(8) 0.128(10) Uani 0.25 1 d D U P B -1
C1_6 C 0.2393(19) 0.247(3) 0.3823(4) 0.129(9) Uani 0.25 1 d D U P B -1
H1_6 H 0.2300 0.2445 0.3978 0.154 Uiso 0.25 1 calc R U P B -1
O2_6 O 0.208(2) 0.288(3) 0.3487(8) 0.127(10) Uani 0.25 1 d D U P B -1
C2_6 C 0.239(3) 0.1851(19) 0.3722(11) 0.125(10) Uani 0.25 1 d D U P B -1
H2_6 H 0.2315 0.1482 0.3798 0.149 Uiso 0.25 1 calc R U P B -1
C3_6 C 0.251(4) 0.1875(17) 0.3517(11) 0.120(10) Uani 0.25 1 d D U P B -1
H3_6 H 0.2526 0.1520 0.3430 0.145 Uiso 0.25 1 calc R U P B -1
C4_6 C 0.2600(18) 0.251(2) 0.3431(4) 0.116(9) Uani 0.25 1 d D U P B -1
H4_6 H 0.2668 0.2506 0.3273 0.139 Uiso 0.25 1 calc R U P B -1
C5_6 C 0.3144(19) 0.280(3) 0.3549(7) 0.117(10) Uani 0.25 1 d D U P B -1
H5A_6 H 0.3523 0.2568 0.3516 0.140 Uiso 0.25 1 calc R U P B -1
H5B_6 H 0.3200 0.3227 0.3502 0.140 Uiso 0.25 1 calc R U P B -1
C6_6 C 0.301(2) 0.278(4) 0.3786(7) 0.124(10) Uani 0.25 1 d D U P B -1
H6A_6 H 0.3013 0.3196 0.3845 0.149 Uiso 0.25 1 calc R U P B -1
H6B_6 H 0.3339 0.2539 0.3859 0.149 Uiso 0.25 1 calc R U P B -1
B1_7 B 0.7500 0.2500 0.2500 0.071(6) Uani 1 4 d S TU P . .
F2_7 F 0.7524(4) 0.3024(4) 0.26284(13) 0.089(3) Uani 1 1 d . U . . .
B1_8 B 0.7500 0.2500 0.3738(7) 0.135(7) Uani 1 2 d S TU P . .
F2_8 F 0.7045(5) 0.2757(8) 0.38719(18) 0.166(6) Uani 1 1 d . U . . .
F3_8 F 0.7288(6) 0.2046(9) 0.3617(2) 0.176(6) Uani 1 1 d . U . . .


_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_1 N1_4 2.038(8) . ?
Pd1_1 N1_4 2.038(8) 2 ?
Pd1_1 N1_4 2.038(8) 4 ?
Pd1_1 N1_4 2.038(8) 3 ?
Pd2_1 N3_3 2.012(8) 2 ?
Pd2_1 N3_3 2.012(8) 4 ?
Pd2_1 N3_3 2.012(8) 3 ?
Pd2_1 N3_3 2.012(8) . ?
Pd3_1 N3_4 2.015(9) 2 ?
Pd3_1 N3_4 2.015(9) 4 ?
Pd3_1 N3_4 2.015(9) 3 ?
Pd3_1 N3_4 2.015(9) . ?
Pd4_1 N1_3 2.021(10) 2 ?
Pd4_1 N1_3 2.021(10) 4 ?
Pd4_1 N1_3 2.021(10) 3 ?
Pd4_1 N1_3 2.021(10) . ?
O1_3 C14_3 1.226(9) . ?
N1_3 C5_3 1.330(9) . ?
N1_3 C1_3 1.337(8) . ?
C1_3 C2_3 1.389(10) . ?
C1_3 H1_3 0.9500 . ?
N2_3 C16_3 1.395(10) . ?
N2_3 C11_3 1.409(10) . ?
N2_3 C28_3 1.482(11) . ?
C2_3 C3_3 1.388(10) . ?
C2_3 C6_3 1.427(7) . ?
N3_3 C24_3 1.331(8) . ?
N3_3 C25_3 1.341(8) . ?
C3_3 C4_3 1.375(10) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.376(12) . ?
C4_3 H4_3 0.9500 . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.197(8) . ?
C7_3 C8_3 1.433(7) . ?
C8_3 C13_3 1.392(7) . ?
C8_3 C9_3 1.401(10) . ?
C9_3 C10_3 1.373(9) . ?
C9_3 H9_3 0.9500 . ?
C10_3 C11_3 1.393(9) . ?
C10_3 H10_3 0.9500 . ?
C11_3 C12_3 1.408(9) . ?
C12_3 C13_3 1.390(9) . ?
C12_3 C14_3 1.466(9) . ?
C13_3 H13_3 0.9500 . ?
C14_3 C15_3 1.478(9) . ?
C15_3 C17_3 1.389(9) . ?
C15_3 C16_3 1.400(9) . ?
C16_3 C20_3 1.389(8) . ?
C17_3 C18_3 1.385(7) . ?
C17_3 H17_3 0.9500 . ?
C18_3 C19_3 1.391(9) . ?
C18_3 C21_3 1.439(7) . ?
C19_3 C20_3 1.376(9) . ?
C19_3 H19_3 0.9500 . ?
C20_3 H20_3 0.9500 . ?
C21_3 C22_3 1.187(7) . ?
C22_3 C23_3 1.433(7) . ?
C23_3 C27_3 1.396(10) . ?
C23_3 C24_3 1.403(9) . ?
C24_3 H24_3 0.9500 . ?
C25_3 C26_3 1.379(11) . ?
C25_3 H25_3 0.9500 . ?
C26_3 C27_3 1.379(9) . ?
C26_3 H26_3 0.9500 . ?
C27_3 H27_3 0.9500 . ?
C28_3 C29_3c 1.503(18) . ?
C28_3 C29_3b 1.545(18) . ?
C28_3 H8A_3b 0.9900 . ?
C28_3 H8B_3b 0.9900 . ?
C28_3 H8C_3c 0.9900 . ?
C28_3 H8D_3c 0.9900 . ?
C29_3b C30_3b 1.50(2) . ?
C29_3b H9A_3b 0.9900 . ?
C29_3b H9B_3b 0.9900 . ?
C30_3b C31_3b 1.53(2) . ?
C30_3b H0A_3b 0.9900 . ?
C30_3b H0B_3b 0.9900 . ?
C31_3b C32_3b 1.55(3) . ?
C31_3b H1A_3b 0.9900 . ?
C31_3b H1B_3b 0.9900 . ?
C32_3b C33_3b 1.54(3) . ?
C32_3b H2A_3b 0.9900 . ?
C32_3b H2B_3b 0.9900 . ?
C33_3b H3A_3b 0.9800 . ?
C33_3b H3B_3b 0.9800 . ?
C33_3b H3C_3b 0.9800 . ?
C29_3c C30_3c 1.52(2) . ?
C29_3c H9C_3c 0.9900 . ?
C29_3c H9D_3c 0.9900 . ?
C30_3c C31_3c 1.54(2) . ?
C30_3c H0C_3c 0.9900 . ?
C30_3c H0D_3c 0.9900 . ?
C31_3c C32_3c 1.56(3) . ?
C31_3c H1C_3c 0.9900 . ?
C31_3c H1D_3c 0.9900 . ?
C32_3c C33_3c 1.53(3) . ?
C32_3c H2C_3c 0.9900 . ?
C32_3c H2D_3c 0.9900 . ?
C33_3c H3D_3c 0.9800 . ?
C33_3c H3E_3c 0.9800 . ?
C33_3c H3F_3c 0.9800 . ?
O1_4 C14_4 1.235(9) . ?
N1_4 C1_4 1.326(8) . ?
N1_4 C5_4 1.340(8) . ?
C1_4 C2_4 1.396(9) . ?
C1_4 H1_4 0.9500 . ?
N2_4 C11_4 1.398(9) . ?
N2_4 C16_4 1.395(9) . ?
N2_4 C28_4 1.468(9) . ?
C2_4 C3_4 1.398(10) . ?
C2_4 C6_4 1.433(7) . ?
N3_4 C25_4 1.334(8) . ?
N3_4 C24_4 1.338(8) . ?
C3_4 C4_4 1.387(9) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.379(11) . ?
C4_4 H4_4 0.9500 . ?
C5_4 H5_4 0.9500 . ?
C6_4 C7_4 1.188(7) . ?
C7_4 C8_4 1.437(7) . ?
C8_4 C9_4 1.389(9) . ?
C8_4 C13_4 1.391(7) . ?
C9_4 C10_4 1.372(8) . ?
C9_4 H9_4 0.9500 . ?
C10_4 C11_4 1.396(8) . ?
C10_4 H10_4 0.9500 . ?
C11_4 C12_4 1.404(8) . ?
C12_4 C13_4 1.386(9) . ?
C12_4 C14_4 1.467(9) . ?
C13_4 H13_4 0.9500 . ?
C14_4 C15_4 1.463(9) . ?
C15_4 C17_4 1.393(9) . ?
C15_4 C16_4 1.406(9) . ?
C16_4 C20_4 1.386(8) . ?
C17_4 C18_4 1.392(7) . ?
C17_4 H17_4 0.9500 . ?
C18_4 C19_4 1.402(9) . ?
C18_4 C21_4 1.437(7) . ?
C19_4 C20_4 1.386(8) . ?
C19_4 H19_4 0.9500 . ?
C20_4 H20_4 0.9500 . ?
C21_4 C22_4 1.201(7) . ?
C22_4 C23_4 1.434(7) . ?
C23_4 C27_4 1.394(10) . ?
C23_4 C24_4 1.400(9) . ?
C24_4 H24_4 0.9500 . ?
C25_4 C26_4 1.371(11) . ?
C25_4 H25_4 0.9500 . ?
C26_4 C27_4 1.381(9) . ?
C26_4 H26_4 0.9500 . ?
C27_4 H27_4 0.9500 . ?
C28_4 C29_4 1.526(13) . ?
C28_4 H28A_4 0.9900 . ?
C28_4 H28B_4 0.9900 . ?
C29_4 C30_4 1.523(14) . ?
C29_4 H29A_4 0.9900 . ?
C29_4 H29B_4 0.9900 . ?
C30_4 C31_4 1.519(17) . ?
C30_4 H30A_4 0.9900 . ?
C30_4 H30B_4 0.9900 . ?
C31_4 C32_4 1.45(2) . ?
C31_4 H31A_4 0.9900 . ?
C31_4 H31B_4 0.9900 . ?
C32_4 C33_4 1.58(2) . ?
C32_4 H32A_4 0.9900 . ?
C32_4 H32B_4 0.9900 . ?
C33_4 H33A_4 0.9800 . ?
C33_4 H33B_4 0.9800 . ?
C33_4 H33C_4 0.9800 . ?
O1_6 C1_6 1.452(10) . ?
O1_6 O2_6 1.462(15) . ?
C1_6 C2_6 1.501(10) . ?
C1_6 C6_6 1.528(13) . ?
C1_6 H1_6 1.0000 . ?
O2_6 C4_6 1.449(10) . ?
C2_6 C3_6 1.319(17) . ?
C2_6 H2_6 0.9500 . ?
C3_6 C4_6 1.503(10) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.534(13) . ?
C4_6 H4_6 1.0000 . ?
C5_6 C6_6 1.524(16) . ?
C5_6 H5A_6 0.9900 . ?
C5_6 H5B_6 0.9900 . ?
C6_6 H6A_6 0.9900 . ?
C6_6 H6B_6 0.9900 . ?
B1_7 F2_7 1.401(8) . ?
B1_7 F2_7 1.401(8) 8_665 ?
B1_7 F2_7 1.401(8) 2_655 ?
B1_7 F2_7 1.401(8) 7_545 ?
B1_8 F3_8 1.33(2) 2_655 ?
B1_8 F3_8 1.33(2) . ?
B1_8 F2_8 1.42(3) 2_655 ?
B1_8 F2_8 1.42(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1_4 Pd1_1 N1_4 178.2(4) . 2 ?
N1_4 Pd1_1 N1_4 89.984(7) . 4 ?
N1_4 Pd1_1 N1_4 89.986(7) 2 4 ?
N1_4 Pd1_1 N1_4 89.987(7) . 3 ?
N1_4 Pd1_1 N1_4 89.986(7) 2 3 ?
N1_4 Pd1_1 N1_4 178.2(4) 4 3 ?
N3_3 Pd2_1 N3_3 89.999(3) 2 4 ?
N3_3 Pd2_1 N3_3 89.999(4) 2 3 ?
N3_3 Pd2_1 N3_3 179.4(5) 4 3 ?
N3_3 Pd2_1 N3_3 179.4(5) 2 . ?
N3_3 Pd2_1 N3_3 89.997(4) 4 . ?
N3_3 Pd2_1 N3_3 90.000(3) 3 . ?
N3_4 Pd3_1 N3_4 89.993(6) 2 4 ?
N3_4 Pd3_1 N3_4 89.993(6) 2 3 ?
N3_4 Pd3_1 N3_4 178.7(5) 4 3 ?
N3_4 Pd3_1 N3_4 178.7(5) 2 . ?
N3_4 Pd3_1 N3_4 89.993(6) 4 . ?
N3_4 Pd3_1 N3_4 89.992(6) 3 . ?
N1_3 Pd4_1 N1_3 89.992(7) 2 4 ?
N1_3 Pd4_1 N1_3 89.992(8) 2 3 ?
N1_3 Pd4_1 N1_3 178.6(5) 4 3 ?
N1_3 Pd4_1 N1_3 178.6(5) 2 . ?
N1_3 Pd4_1 N1_3 89.991(8) 4 . ?
N1_3 Pd4_1 N1_3 89.993(8) 3 . ?
C5_3 N1_3 C1_3 117.2(9) . . ?
C5_3 N1_3 Pd4_1 123.4(8) . . ?
C1_3 N1_3 Pd4_1 119.3(7) . . ?
N1_3 C1_3 C2_3 124.1(9) . . ?
N1_3 C1_3 H1_3 118.0 . . ?
C2_3 C1_3 H1_3 118.0 . . ?
C16_3 N2_3 C11_3 120.6(8) . . ?
C16_3 N2_3 C28_3 120.6(10) . . ?
C11_3 N2_3 C28_3 118.8(10) . . ?
C3_3 C2_3 C1_3 117.5(8) . . ?
C3_3 C2_3 C6_3 120.4(10) . . ?
C1_3 C2_3 C6_3 122.1(10) . . ?
C24_3 N3_3 C25_3 118.1(8) . . ?
C24_3 N3_3 Pd2_1 119.4(7) . . ?
C25_3 N3_3 Pd2_1 122.5(7) . . ?
C4_3 C3_3 C2_3 118.6(10) . . ?
C4_3 C3_3 H3_3 120.7 . . ?
C2_3 C3_3 H3_3 120.7 . . ?
C3_3 C4_3 C5_3 119.9(10) . . ?
C3_3 C4_3 H4_3 120.1 . . ?
C5_3 C4_3 H4_3 120.1 . . ?
N1_3 C5_3 C4_3 122.8(10) . . ?
N1_3 C5_3 H5_3 118.6 . . ?
C4_3 C5_3 H5_3 118.6 . . ?
C7_3 C6_3 C2_3 174.1(16) . . ?
C6_3 C7_3 C8_3 172.8(16) . . ?
C13_3 C8_3 C9_3 119.6(8) . . ?
C13_3 C8_3 C7_3 120.5(10) . . ?
C9_3 C8_3 C7_3 119.8(9) . . ?
C10_3 C9_3 C8_3 121.2(10) . . ?
C10_3 C9_3 H9_3 119.4 . . ?
C8_3 C9_3 H9_3 119.4 . . ?
C9_3 C10_3 C11_3 119.5(10) . . ?
C9_3 C10_3 H10_3 120.2 . . ?
C11_3 C10_3 H10_3 120.2 . . ?
C10_3 C11_3 N2_3 119.5(8) . . ?
C10_3 C11_3 C12_3 119.8(8) . . ?
N2_3 C11_3 C12_3 120.6(8) . . ?
C13_3 C12_3 C11_3 120.2(8) . . ?
C13_3 C12_3 C14_3 118.5(8) . . ?
C11_3 C12_3 C14_3 121.3(8) . . ?
C8_3 C13_3 C12_3 119.6(9) . . ?
C8_3 C13_3 H13_3 120.2 . . ?
C12_3 C13_3 H13_3 120.2 . . ?
O1_3 C14_3 C12_3 123.9(9) . . ?
O1_3 C14_3 C15_3 121.0(8) . . ?
C12_3 C14_3 C15_3 115.1(7) . . ?
C17_3 C15_3 C16_3 121.1(8) . . ?
C17_3 C15_3 C14_3 117.4(7) . . ?
C16_3 C15_3 C14_3 121.6(7) . . ?
C20_3 C16_3 N2_3 120.5(8) . . ?
C20_3 C16_3 C15_3 118.6(8) . . ?
N2_3 C16_3 C15_3 120.8(8) . . ?
C15_3 C17_3 C18_3 119.8(8) . . ?
C15_3 C17_3 H17_3 120.1 . . ?
C18_3 C17_3 H17_3 120.1 . . ?
C17_3 C18_3 C19_3 118.9(8) . . ?
C17_3 C18_3 C21_3 121.1(8) . . ?
C19_3 C18_3 C21_3 119.9(8) . . ?
C20_3 C19_3 C18_3 121.6(9) . . ?
C20_3 C19_3 H19_3 119.2 . . ?
C18_3 C19_3 H19_3 119.2 . . ?
C19_3 C20_3 C16_3 120.0(9) . . ?
C19_3 C20_3 H20_3 120.0 . . ?
C16_3 C20_3 H20_3 120.0 . . ?
C22_3 C21_3 C18_3 178.2(13) . . ?
C21_3 C22_3 C23_3 176.9(12) . . ?
C27_3 C23_3 C24_3 117.2(7) . . ?
C27_3 C23_3 C22_3 120.8(9) . . ?
C24_3 C23_3 C22_3 122.0(9) . . ?
N3_3 C24_3 C23_3 123.2(8) . . ?
N3_3 C24_3 H24_3 118.4 . . ?
C23_3 C24_3 H24_3 118.4 . . ?
N3_3 C25_3 C26_3 123.1(9) . . ?
N3_3 C25_3 H25_3 118.5 . . ?
C26_3 C25_3 H25_3 118.5 . . ?
C25_3 C26_3 C27_3 118.7(9) . . ?
C25_3 C26_3 H26_3 120.7 . . ?
C27_3 C26_3 H26_3 120.7 . . ?
C26_3 C27_3 C23_3 119.7(9) . . ?
C26_3 C27_3 H27_3 120.2 . . ?
C23_3 C27_3 H27_3 120.2 . . ?
N2_3 C28_3 C29_3c 117.3(18) . . ?
N2_3 C28_3 C29_3b 108.3(17) . . ?
N2_3 C28_3 H8A_3b 110.0 . . ?
C29_3b C28_3 H8A_3b 110.0 . . ?
N2_3 C28_3 H8B_3b 110.0 . . ?
C29_3b C28_3 H8B_3b 110.0 . . ?
H8A_3b C28_3 H8B_3b 108.4 . . ?
N2_3 C28_3 H8C_3c 108.0 . . ?
C29_3c C28_3 H8C_3c 108.0 . . ?
N2_3 C28_3 H8D_3c 108.0 . . ?
C29_3c C28_3 H8D_3c 108.0 . . ?
H8C_3c C28_3 H8D_3c 107.2 . . ?
C30_3b C29_3b C28_3 117(3) . . ?
C30_3b C29_3b H9A_3b 108.0 . . ?
C28_3 C29_3b H9A_3b 108.0 . . ?
C30_3b C29_3b H9B_3b 108.0 . . ?
C28_3 C29_3b H9B_3b 108.0 . . ?
H9A_3b C29_3b H9B_3b 107.3 . . ?
C29_3b C30_3b C31_3b 119(3) . . ?
C29_3b C30_3b H0A_3b 107.6 . . ?
C31_3b C30_3b H0A_3b 107.6 . . ?
C29_3b C30_3b H0B_3b 107.6 . . ?
C31_3b C30_3b H0B_3b 107.6 . . ?
H0A_3b C30_3b H0B_3b 107.0 . . ?
C30_3b C31_3b C32_3b 111(3) . . ?
C30_3b C31_3b H1A_3b 109.4 . . ?
C32_3b C31_3b H1A_3b 109.4 . . ?
C30_3b C31_3b H1B_3b 109.4 . . ?
C32_3b C31_3b H1B_3b 109.4 . . ?
H1A_3b C31_3b H1B_3b 108.0 . . ?
C33_3b C32_3b C31_3b 107(3) . . ?
C33_3b C32_3b H2A_3b 110.4 . . ?
C31_3b C32_3b H2A_3b 110.4 . . ?
C33_3b C32_3b H2B_3b 110.4 . . ?
C31_3b C32_3b H2B_3b 110.4 . . ?
H2A_3b C32_3b H2B_3b 108.6 . . ?
C32_3b C33_3b H3A_3b 109.5 . . ?
C32_3b C33_3b H3B_3b 109.5 . . ?
H3A_3b C33_3b H3B_3b 109.5 . . ?
C32_3b C33_3b H3C_3b 109.5 . . ?
H3A_3b C33_3b H3C_3b 109.5 . . ?
H3B_3b C33_3b H3C_3b 109.5 . . ?
C28_3 C29_3c C30_3c 113(2) . . ?
C28_3 C29_3c H9C_3c 109.0 . . ?
C30_3c C29_3c H9C_3c 109.0 . . ?
C28_3 C29_3c H9D_3c 109.0 . . ?
C30_3c C29_3c H9D_3c 109.0 . . ?
H9C_3c C29_3c H9D_3c 107.8 . . ?
C29_3c C30_3c C31_3c 117(3) . . ?
C29_3c C30_3c H0C_3c 108.0 . . ?
C31_3c C30_3c H0C_3c 108.0 . . ?
C29_3c C30_3c H0D_3c 108.0 . . ?
C31_3c C30_3c H0D_3c 108.0 . . ?
H0C_3c C30_3c H0D_3c 107.2 . . ?
C30_3c C31_3c C32_3c 113(3) . . ?
C30_3c C31_3c H1C_3c 109.0 . . ?
C32_3c C31_3c H1C_3c 109.0 . . ?
C30_3c C31_3c H1D_3c 109.0 . . ?
C32_3c C31_3c H1D_3c 109.0 . . ?
H1C_3c C31_3c H1D_3c 107.8 . . ?
C33_3c C32_3c C31_3c 109(3) . . ?
C33_3c C32_3c H2C_3c 109.8 . . ?
C31_3c C32_3c H2C_3c 109.8 . . ?
C33_3c C32_3c H2D_3c 109.8 . . ?
C31_3c C32_3c H2D_3c 109.8 . . ?
H2C_3c C32_3c H2D_3c 108.3 . . ?
C32_3c C33_3c H3D_3c 109.5 . . ?
C32_3c C33_3c H3E_3c 109.5 . . ?
H3D_3c C33_3c H3E_3c 109.5 . . ?
C32_3c C33_3c H3F_3c 109.5 . . ?
H3D_3c C33_3c H3F_3c 109.5 . . ?
H3E_3c C33_3c H3F_3c 109.5 . . ?
C1_4 N1_4 C5_4 118.5(8) . . ?
C1_4 N1_4 Pd1_1 120.1(6) . . ?
C5_4 N1_4 Pd1_1 121.4(6) . . ?
N1_4 C1_4 C2_4 123.2(8) . . ?
N1_4 C1_4 H1_4 118.4 . . ?
C2_4 C1_4 H1_4 118.4 . . ?
C11_4 N2_4 C16_4 121.0(7) . . ?
C11_4 N2_4 C28_4 118.8(7) . . ?
C16_4 N2_4 C28_4 120.1(7) . . ?
C1_4 C2_4 C3_4 117.7(7) . . ?
C1_4 C2_4 C6_4 121.6(8) . . ?
C3_4 C2_4 C6_4 120.8(8) . . ?
C25_4 N3_4 C24_4 117.3(8) . . ?
C25_4 N3_4 Pd3_1 124.3(7) . . ?
C24_4 N3_4 Pd3_1 118.2(7) . . ?
C4_4 C3_4 C2_4 119.0(9) . . ?
C4_4 C3_4 H3_4 120.5 . . ?
C2_4 C3_4 H3_4 120.5 . . ?
C5_4 C4_4 C3_4 118.9(9) . . ?
C5_4 C4_4 H4_4 120.6 . . ?
C3_4 C4_4 H4_4 120.6 . . ?
N1_4 C5_4 C4_4 122.8(8) . . ?
N1_4 C5_4 H5_4 118.6 . . ?
C4_4 C5_4 H5_4 118.6 . . ?
C7_4 C6_4 C2_4 177.1(13) . . ?
C6_4 C7_4 C8_4 178.4(13) . . ?
C9_4 C8_4 C13_4 119.4(7) . . ?
C9_4 C8_4 C7_4 120.1(8) . . ?
C13_4 C8_4 C7_4 120.4(8) . . ?
C10_4 C9_4 C8_4 120.5(9) . . ?
C10_4 C9_4 H9_4 119.8 . . ?
C8_4 C9_4 H9_4 119.8 . . ?
C9_4 C10_4 C11_4 121.2(9) . . ?
C9_4 C10_4 H10_4 119.4 . . ?
C11_4 C10_4 H10_4 119.4 . . ?
C10_4 C11_4 N2_4 121.7(7) . . ?
C10_4 C11_4 C12_4 118.2(7) . . ?
N2_4 C11_4 C12_4 120.1(7) . . ?
C13_4 C12_4 C11_4 120.5(7) . . ?
C13_4 C12_4 C14_4 118.0(7) . . ?
C11_4 C12_4 C14_4 121.5(7) . . ?
C12_4 C13_4 C8_4 120.2(8) . . ?
C12_4 C13_4 H13_4 119.9 . . ?
C8_4 C13_4 H13_4 119.9 . . ?
O1_4 C14_4 C15_4 123.9(8) . . ?
O1_4 C14_4 C12_4 120.5(8) . . ?
C15_4 C14_4 C12_4 115.6(7) . . ?
C17_4 C15_4 C16_4 120.2(7) . . ?
C17_4 C15_4 C14_4 118.8(7) . . ?
C16_4 C15_4 C14_4 121.0(7) . . ?
C20_4 C16_4 N2_4 119.9(7) . . ?
C20_4 C16_4 C15_4 119.4(7) . . ?
N2_4 C16_4 C15_4 120.7(7) . . ?
C18_4 C17_4 C15_4 120.0(8) . . ?
C18_4 C17_4 H17_4 120.0 . . ?
C15_4 C17_4 H17_4 120.0 . . ?
C17_4 C18_4 C19_4 119.4(7) . . ?
C17_4 C18_4 C21_4 120.5(8) . . ?
C19_4 C18_4 C21_4 120.0(8) . . ?
C20_4 C19_4 C18_4 120.4(8) . . ?
C20_4 C19_4 H19_4 119.8 . . ?
C18_4 C19_4 H19_4 119.8 . . ?
C19_4 C20_4 C16_4 120.4(8) . . ?
C19_4 C20_4 H20_4 119.8 . . ?
C16_4 C20_4 H20_4 119.8 . . ?
C22_4 C21_4 C18_4 175.6(13) . . ?
C21_4 C22_4 C23_4 178.8(14) . . ?
C27_4 C23_4 C24_4 118.3(7) . . ?
C27_4 C23_4 C22_4 122.7(9) . . ?
C24_4 C23_4 C22_4 119.0(9) . . ?
N3_4 C24_4 C23_4 122.9(8) . . ?
N3_4 C24_4 H24_4 118.5 . . ?
C23_4 C24_4 H24_4 118.5 . . ?
N3_4 C25_4 C26_4 123.9(9) . . ?
N3_4 C25_4 H25_4 118.0 . . ?
C26_4 C25_4 H25_4 118.0 . . ?
C25_4 C26_4 C27_4 119.1(9) . . ?
C25_4 C26_4 H26_4 120.5 . . ?
C27_4 C26_4 H26_4 120.5 . . ?
C26_4 C27_4 C23_4 118.4(9) . . ?
C26_4 C27_4 H27_4 120.8 . . ?
C23_4 C27_4 H27_4 120.8 . . ?
N2_4 C28_4 C29_4 110.6(9) . . ?
N2_4 C28_4 H28A_4 109.5 . . ?
C29_4 C28_4 H28A_4 109.5 . . ?
N2_4 C28_4 H28B_4 109.5 . . ?
C29_4 C28_4 H28B_4 109.5 . . ?
H28A_4 C28_4 H28B_4 108.1 . . ?
C28_4 C29_4 C30_4 112.0(11) . . ?
C28_4 C29_4 H29A_4 109.2 . . ?
C30_4 C29_4 H29A_4 109.2 . . ?
C28_4 C29_4 H29B_4 109.2 . . ?
C30_4 C29_4 H29B_4 109.2 . . ?
H29A_4 C29_4 H29B_4 107.9 . . ?
C31_4 C30_4 C29_4 110.1(13) . . ?
C31_4 C30_4 H30A_4 109.6 . . ?
C29_4 C30_4 H30A_4 109.6 . . ?
C31_4 C30_4 H30B_4 109.6 . . ?
C29_4 C30_4 H30B_4 109.6 . . ?
H30A_4 C30_4 H30B_4 108.1 . . ?
C32_4 C31_4 C30_4 123.2(19) . . ?
C32_4 C31_4 H31A_4 106.5 . . ?
C30_4 C31_4 H31A_4 106.5 . . ?
C32_4 C31_4 H31B_4 106.5 . . ?
C30_4 C31_4 H31B_4 106.5 . . ?
H31A_4 C31_4 H31B_4 106.5 . . ?
C31_4 C32_4 C33_4 109(2) . . ?
C31_4 C32_4 H32A_4 109.8 . . ?
C33_4 C32_4 H32A_4 109.8 . . ?
C31_4 C32_4 H32B_4 109.8 . . ?
C33_4 C32_4 H32B_4 109.8 . . ?
H32A_4 C32_4 H32B_4 108.3 . . ?
C32_4 C33_4 H33A_4 109.5 . . ?
C32_4 C33_4 H33B_4 109.5 . . ?
H33A_4 C33_4 H33B_4 109.5 . . ?
C32_4 C33_4 H33C_4 109.5 . . ?
H33A_4 C33_4 H33C_4 109.5 . . ?
H33B_4 C33_4 H33C_4 109.5 . . ?
C1_6 O1_6 O2_6 110.5(16) . . ?
O1_6 C1_6 C2_6 108.5(16) . . ?
O1_6 C1_6 C6_6 106(2) . . ?
C2_6 C1_6 C6_6 109.3(15) . . ?
O1_6 C1_6 H1_6 110.8 . . ?
C2_6 C1_6 H1_6 110.8 . . ?
C6_6 C1_6 H1_6 110.8 . . ?
C4_6 O2_6 O1_6 111.9(16) . . ?
C3_6 C2_6 C1_6 112(3) . . ?
C3_6 C2_6 H2_6 123.9 . . ?
C1_6 C2_6 H2_6 123.9 . . ?
C2_6 C3_6 C4_6 115(3) . . ?
C2_6 C3_6 H3_6 122.7 . . ?
C4_6 C3_6 H3_6 122.7 . . ?
O2_6 C4_6 C3_6 108.7(16) . . ?
O2_6 C4_6 C5_6 105(2) . . ?
C3_6 C4_6 C5_6 108.0(15) . . ?
O2_6 C4_6 H4_6 111.6 . . ?
C3_6 C4_6 H4_6 111.6 . . ?
C5_6 C4_6 H4_6 111.6 . . ?
C6_6 C5_6 C4_6 108.7(16) . . ?
C6_6 C5_6 H5A_6 110.0 . . ?
C4_6 C5_6 H5A_6 110.0 . . ?
C6_6 C5_6 H5B_6 110.0 . . ?
C4_6 C5_6 H5B_6 110.0 . . ?
H5A_6 C5_6 H5B_6 108.3 . . ?
C5_6 C6_6 C1_6 109.0(16) . . ?
C5_6 C6_6 H6A_6 109.9 . . ?
C1_6 C6_6 H6A_6 109.9 . . ?
C5_6 C6_6 H6B_6 109.9 . . ?
C1_6 C6_6 H6B_6 109.9 . . ?
H6A_6 C6_6 H6B_6 108.3 . . ?
F2_7 B1_7 F2_7 113.2(7) . 8_665 ?
F2_7 B1_7 F2_7 109.6(8) . 2_655 ?
F2_7 B1_7 F2_7 105.7(7) 8_665 2_655 ?
F2_7 B1_7 F2_7 105.7(7) . 7_545 ?
F2_7 B1_7 F2_7 109.6(8) 8_665 7_545 ?
F2_7 B1_7 F2_7 113.2(7) 2_655 7_545 ?
F3_8 B1_8 F3_8 110(4) 2_655 . ?
F3_8 B1_8 F2_8 113.0(8) 2_655 2_655 ?
F3_8 B1_8 F2_8 106.8(11) . 2_655 ?
F3_8 B1_8 F2_8 106.8(11) 2_655 . ?
F3_8 B1_8 F2_8 113.0(8) . . ?
F2_8 B1_8 F2_8 107(3) 2_655 . ?

_refine_diff_density_max         4.329
_refine_diff_density_min         -1.234
_refine_diff_density_rms         0.149
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
