# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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data_20180614_2
_database_code_depnum_ccdc_archive 'CCDC 1858187'
_audit_update_record             
;
2018-07-25 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;
_audit_creation_date             2018-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C128 H124 F4 N24 O16 Pd2, 2(C2 H6 O S), 2(N O3)'
_chemical_formula_sum            'C132 H136 F4 N26 O24 Pd2 S2'
_chemical_formula_weight         2823.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'

_cell_length_a                   21.3685(3)
_cell_length_b                   26.9448(4)
_cell_length_c                   41.0041(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     23608.9(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31972
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      67.6080
_cell_measurement_theta_min      2.6500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.797
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.794
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5848
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            109782
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.891
_diffrn_reflns_theta_min         2.639
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     31.00  56.00   0.50    8.00    --    0.00  71.00-117.00   50
  2  ω     10.00  35.00   0.50    8.00    --    0.00  51.00  52.00   50
  3  ω    -59.00 -34.00   0.50    8.00    --    0.00 -51.00 -94.00   50
  4  ω    105.00 130.00   0.50   45.00    --   94.60  51.00  52.00   50
  5  ω     62.00  89.00   0.50   45.00    --   94.60 -71.00 111.00   54
  6  ω     58.00  84.00   0.50   45.00    --   94.60 -51.00 -94.00   52
  7  ω    101.00 126.00   0.50   45.00    --   94.60  71.00-117.00   50
  8  ω    -24.00  27.00   0.50    8.00    --    0.00 -82.00-150.00  102
  9  ω    -31.00  11.00   0.50    8.00    --    0.00 -82.00  60.00   84
 10  ω    -30.00   0.00   0.50    8.00    --    0.00 -82.00 -30.00   60
 11  ω     13.00  93.00   0.50   45.00    --   94.60 -45.00  90.00  160
 12  ω    134.00 183.00   0.50   45.00    --   94.60  30.00  60.00   98
 13  ω     79.00 126.00   0.50   45.00    --   94.60  30.00  60.00   94
 14  ω    137.00 184.00   0.50   45.00    --   94.60  45.00 120.00   94
 15  ω     87.00 137.00   0.50   45.00    --   94.60  82.00-150.00  100
 16  ω     87.00 179.00   0.50   45.00    --   94.60  82.00 -30.00  184
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0118700000
_diffrn_orient_matrix_UB_12      0.0457337000
_diffrn_orient_matrix_UB_13      0.0217771000
_diffrn_orient_matrix_UB_21      0.0702594000
_diffrn_orient_matrix_UB_22      -0.0022607000
_diffrn_orient_matrix_UB_23      -0.0083268000
_diffrn_orient_matrix_UB_31      -0.0111217000
_diffrn_orient_matrix_UB_32      0.0342304000
_diffrn_orient_matrix_UB_33      -0.0294509000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12485
_reflns_number_total             23740
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.939
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     866
_refine_ls_number_reflns         23740
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0794
_refine_ls_restrained_S_all      0.933
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1730P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2359
_refine_ls_wR_factor_ref         0.2561
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O0AA-O2
 2.2 with sigma of 0.02
 O1AA-O2
 2.2 with sigma of 0.02
 N1-O2
 1.12 with sigma of 0.02
 O2-O1AA
 2 with sigma of 0.002
 N1-O1AA
 1.1 with sigma of 0.02
3. Rigid bond restraints
 N00D, C01U
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N00J, C01F
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N00P, C01H
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C12, C02D
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C01O, C028
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C01E, C01I
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(C02L) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Ternary CH refined with riding coordinates:
 C024(H024), C025(H025), C02D(H02K), C02K(H02W)
5.b Secondary CH2 refined with riding coordinates:
 C01V(H01C,H01D), C021(H02A,H02B), C023(H02C,H02D), C02A(H02E,H02F)
5.c Aromatic/amide H refined with riding coordinates:
 N00C(H00C), N00E(H00E), N00K(H00K), C00S(H00S), N00W(H00W), C00Z(H00Z),
 C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01H(H01H), C01I(H01I),
 C01K(H01K), C01O(H01O), C01T(H01T), C01U(H01U), C01X(H01X), C026(H026),
 C027(H027), C028(H028), C029(H029), C02C(H02J), C02G(H02O), C02J(H02V),
 C02L(H02X), C02M(H02Y)
5.d Idealised Me refined as rotating group:
 C01S(H01J,H01L,H01M), C01Z(H01E,H01F,H01G), C02B(H02G,H02H,H02I), C02E(H02L,
 H02M,H02N), C02F(H0AA,H,HA), C02H(H02P,H02Q,H02R), C02I(H02S,H02T,H02U),
 C02O(H02Z,HB,HC), C02V(H02,HD,HE), C12(H12A,H12B,H12C)
;
_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
Pd00 Pd 0.24257(2) 0.75295(2) 0.34213(2) 0.10689(15) Uani 1 1 d . . . . .
S002 S 0.20322(4) 0.63172(4) 0.53441(3) 0.1122(3) Uani 1 1 d . . . . .
F003 F 0.08966(10) 0.60283(6) 0.48603(6) 0.1148(6) Uani 1 1 d . . . . .
F004 F 0.41948(9) 0.63476(9) 0.48932(6) 0.1193(7) Uani 1 1 d . . . . .
O005 O 0.19397(10) 0.62699(10) 0.57034(7) 0.1122(7) Uani 1 1 d . . . . .
O006 O 0.04104(11) 0.42184(9) 0.56550(9) 0.1266(10) Uani 1 1 d . . . . .
O007 O 0.65084(10) 0.53841(10) 0.43889(8) 0.1238(9) Uani 1 1 d . . . . .
N008 N 0.11592(13) 0.54065(11) 0.43605(11) 0.1075(9) Uani 1 1 d . . . . .
O009 O 0.59888(11) 0.49122(10) 0.54769(8) 0.1266(9) Uani 1 1 d . . . . .
O00A O 0.10266(13) 0.38804(9) 0.45421(9) 0.1399(11) Uani 1 1 d . . . . .
N00B N 0.06225(12) 0.57308(11) 0.54742(10) 0.1031(9) Uani 1 1 d . . . . .
N00C N 0.07631(13) 0.63281(11) 0.60179(9) 0.1084(9) Uani 1 1 d . . . . .
H00C H 0.099375 0.635515 0.584691 0.130 Uiso 1 1 calc R . . . .
N00D N 0.15262(14) 0.72480(13) 0.65116(8) 0.1063(8) Uani 1 1 d . U . . .
N00E N 0.37572(14) 0.60345(12) 0.60143(9) 0.1121(9) Uani 1 1 d . . . . .
H00E H 0.377375 0.623773 0.585288 0.135 Uiso 1 1 calc R . . . .
O00F O -0.00191(14) 0.58792(11) 0.62447(9) 0.1379(10) Uani 1 1 d . . . . .
N00G N 0.44367(13) 0.58528(11) 0.54506(9) 0.1061(9) Uani 1 1 d . . . . .
N00H N 0.21588(18) 0.68234(14) 0.33433(10) 0.1136(10) Uani 1 1 d . . . . .
N00J N 0.49324(14) 0.62952(12) 0.43532(9) 0.1132(9) Uani 1 1 d . U . . .
N00K N 0.15026(15) 0.57750(13) 0.37964(10) 0.1201(10) Uani 1 1 d . . . . .
H00K H 0.135112 0.593936 0.395793 0.144 Uiso 1 1 calc R . . . .
O00L O 0.41508(15) 0.53161(13) 0.62168(9) 0.1458(11) Uani 1 1 d . . . . .
C00M C 0.08304(15) 0.66964(13) 0.62540(10) 0.0996(10) Uani 1 1 d . . . . .
N00N N 0.27137(16) 0.67547(13) 0.65245(9) 0.1069(9) Uani 1 1 d . . . . .
C00O C 0.07010(16) 0.53828(13) 0.52365(13) 0.1024(11) Uani 1 1 d . . . . .
N00P N 0.33411(16) 0.73356(14) 0.33483(9) 0.1120(9) Uani 1 1 d . U . . .
C00Q C 0.08685(16) 0.55335(14) 0.49235(13) 0.1084(12) Uani 1 1 d . . . . .
C00R C 0.04555(16) 0.55554(14) 0.57588(13) 0.1110(12) Uani 1 1 d . . . . .
C00S C 0.13950(15) 0.69250(13) 0.62810(10) 0.0973(10) Uani 1 1 d . . . . .
H00S H 0.170366 0.684933 0.612898 0.117 Uiso 1 1 calc R . . . .
C00T C 0.09955(15) 0.52128(13) 0.46643(14) 0.1075(12) Uani 1 1 d . . . . .
O00U O 0.16364(19) 0.49934(13) 0.35890(11) 0.1682(14) Uani 1 1 d . . . . .
C00V C 0.60089(15) 0.56921(15) 0.43529(12) 0.1136(12) Uani 1 1 d . . . . .
N00W N 0.45856(14) 0.67467(13) 0.38015(9) 0.1225(11) Uani 1 1 d . . . . .
H00W H 0.439403 0.674812 0.398594 0.147 Uiso 1 1 calc R . . . .
C00X C 0.47056(18) 0.60537(15) 0.49034(11) 0.1093(11) Uani 1 1 d . . . . .
O00Y O 0.54883(15) 0.65237(15) 0.35648(10) 0.1622(13) Uani 1 1 d . . . . .
C00Z C 0.03475(15) 0.50556(14) 0.58465(12) 0.1107(12) Uani 1 1 d . . . . .
H00Z H 0.021078 0.496674 0.605378 0.133 Uiso 1 1 calc R . . . .
C010 C 0.48280(16) 0.58016(13) 0.51918(11) 0.0989(10) Uani 1 1 d . . . . .
C011 C 0.04549(14) 0.47133(14) 0.56109(13) 0.1079(12) Uani 1 1 d . . . . .
C012 C 0.09442(17) 0.46887(13) 0.47352(14) 0.1069(12) Uani 1 1 d . . . . .
C013 C 0.06288(16) 0.48672(13) 0.52935(13) 0.1098(13) Uani 1 1 d . . . . .
C014 C 0.33467(17) 0.61402(16) 0.62598(11) 0.1061(11) Uani 1 1 d . . . . .
C016 C 0.56260(15) 0.57060(14) 0.46361(11) 0.1095(12) Uani 1 1 d . . . . .
C017 C 0.03683(19) 0.59274(14) 0.60292(11) 0.1092(11) Uani 1 1 d . . . . .
C018 C 0.50877(19) 0.52695(15) 0.57419(13) 0.1198(13) Uani 1 1 d . . . . .
H018 H 0.515566 0.509337 0.593376 0.144 Uiso 1 1 calc R . . . .
C019 C 0.31110(17) 0.66269(15) 0.62968(10) 0.1038(11) Uani 1 1 d . . . . .
H019 H 0.324546 0.686946 0.615139 0.125 Uiso 1 1 calc R . . . .
C01A C 0.18983(18) 0.65433(16) 0.35776(11) 0.1084(11) Uani 1 1 d . . . . .
H01A H 0.182534 0.668615 0.378049 0.130 Uiso 1 1 calc R . . . .
C01B C 0.57484(16) 0.54435(14) 0.49261(12) 0.1083(12) Uani 1 1 d . . . . .
H01B H 0.609853 0.523908 0.493672 0.130 Uiso 1 1 calc R . . . .
C01C C 0.12863(18) 0.50794(15) 0.41411(14) 0.1157(13) Uani 1 1 d . . . . .
C01D C 0.53657(16) 0.54809(14) 0.51932(12) 0.1092(12) Uani 1 1 d . . . . .
C01E C 0.10873(17) 0.43754(14) 0.44719(15) 0.1229(13) Uani 1 1 d . U . . .
C01F C 0.50733(15) 0.60204(14) 0.46313(11) 0.1045(10) Uani 1 1 d . U . . .
C01G C 0.54731(18) 0.52130(15) 0.54891(13) 0.1153(12) Uani 1 1 d . . . . .
C01H C 0.36574(18) 0.71114(15) 0.35841(10) 0.1119(11) Uani 1 1 d . U . . .
H01H H 0.345698 0.704417 0.378053 0.134 Uiso 1 1 calc R . . . .
C01I C 0.12566(19) 0.45479(15) 0.41833(14) 0.1234(13) Uani 1 1 d . U . . .
H01I H 0.135343 0.433366 0.401276 0.148 Uiso 1 1 calc R . . . .
C01J C 0.1497(2) 0.52698(16) 0.38208(17) 0.1317(15) Uani 1 1 d . . . . .
C01K C 0.07683(17) 0.45302(16) 0.50255(14) 0.1195(15) Uani 1 1 d . . . . .
H01K H 0.073202 0.419037 0.506034 0.143 Uiso 1 1 calc R . . . .
C01L C 0.41451(19) 0.56295(17) 0.60052(12) 0.1178(13) Uani 1 1 d . . . . .
C01M C 0.1734(2) 0.60523(18) 0.35309(13) 0.1226(13) Uani 1 1 d . . . . .
C01O C 0.03599(17) 0.68336(16) 0.64614(13) 0.1232(13) Uani 1 1 d . U . . .
H01O H -0.003690 0.669522 0.644097 0.148 Uiso 1 1 calc R . . . .
C01P C 0.45744(18) 0.55993(17) 0.57166(12) 0.1187(13) Uani 1 1 d . . . . .
C01S C 0.16430(17) 0.68535(15) 0.52204(13) 0.1251(14) Uani 1 1 d . . . . .
H01J H 0.119932 0.679886 0.522900 0.188 Uiso 1 1 calc GR . . . .
H01L H 0.176311 0.693454 0.500120 0.188 Uiso 1 1 calc GR . . . .
H01M H 0.175203 0.712263 0.536295 0.188 Uiso 1 1 calc GR . . . .
C01T C 0.58608(16) 0.59526(15) 0.40867(12) 0.1167(13) Uani 1 1 d . . . . .
H01T H 0.610596 0.594146 0.389947 0.140 Uiso 1 1 calc R . . . .
C01U C 0.10652(19) 0.73683(16) 0.67228(12) 0.1167(12) Uani 1 1 d . U . . .
H01U H 0.115413 0.759061 0.689004 0.140 Uiso 1 1 calc R . . . .
C01V C 0.69682(16) 0.53803(17) 0.41326(13) 0.1285(14) Uani 1 1 d . . . . .
H01C H 0.715524 0.570665 0.411083 0.154 Uiso 1 1 calc R . . . .
H01D H 0.677237 0.529388 0.392690 0.154 Uiso 1 1 calc R . . . .
C01X C 0.3117(2) 0.57858(17) 0.64803(13) 0.1288(14) Uani 1 1 d . . . . .
H01X H 0.323615 0.545481 0.646341 0.155 Uiso 1 1 calc R . . . .
C01Y C 0.53014(17) 0.62525(17) 0.41037(12) 0.1206(14) Uani 1 1 d . . . . .
C01Z C 0.7734(2) 0.5064(2) 0.45394(18) 0.161(2) Uani 1 1 d . . . . .
H01E H 0.794931 0.537615 0.455137 0.242 Uiso 1 1 calc GR . . . .
H01F H 0.802530 0.479900 0.457895 0.242 Uiso 1 1 calc GR . . . .
H01G H 0.740921 0.505472 0.470081 0.242 Uiso 1 1 calc GR . . . .
C020 C 0.5133(2) 0.65290(17) 0.37974(12) 0.1226(13) Uani 1 1 d . . . . .
C021 C 0.0261(2) 0.40397(16) 0.59735(16) 0.1477(19) Uani 1 1 d . . . . .
H02A H -0.016311 0.413168 0.603184 0.177 Uiso 1 1 calc R . . . .
H02B H 0.054527 0.417956 0.613350 0.177 Uiso 1 1 calc R . . . .
C022 C 0.4278(2) 0.69744(19) 0.35462(11) 0.1308(16) Uani 1 1 d . . . . .
C023 C 0.1148(3) 0.35221(14) 0.43001(17) 0.162(2) Uani 1 1 d . . . . .
H02C H 0.158471 0.353617 0.423571 0.194 Uiso 1 1 calc R . . . .
H02D H 0.089244 0.358614 0.410926 0.194 Uiso 1 1 calc R . . . .
C024 C 0.6670(2) 0.4301(2) 0.56969(14) 0.1447(17) Uani 1 1 d . . . . .
H024 H 0.649516 0.404318 0.555502 0.174 Uiso 1 1 calc R . . . .
C025 C 0.74612(17) 0.50055(17) 0.42171(17) 0.1358(18) Uani 1 1 d . . . . .
H025 H 0.725915 0.467907 0.421275 0.163 Uiso 1 1 calc R . . . .
C026 C 0.2245(4) 0.6637(2) 0.30419(14) 0.165(2) Uani 1 1 d . . . . .
H026 H 0.240131 0.683465 0.287458 0.198 Uiso 1 1 calc R . . . .
C027 C 0.2714(3) 0.5937(2) 0.67219(14) 0.1393(16) Uani 1 1 d . . . . .
H027 H 0.257912 0.570709 0.687590 0.167 Uiso 1 1 calc R . . . .
C028 C 0.04809(19) 0.71798(16) 0.67016(13) 0.1266(13) Uani 1 1 d . U . . .
H028 H 0.016837 0.728049 0.684499 0.152 Uiso 1 1 calc R . . . .
C029 C 0.2506(2) 0.64115(18) 0.67420(13) 0.1223(14) Uani 1 1 d . . . . .
H029 H 0.222255 0.650166 0.690373 0.147 Uiso 1 1 calc R . . . .
C02A C 0.61711(19) 0.46592(17) 0.57728(14) 0.1358(16) Uani 1 1 d . . . . .
H02E H 0.581352 0.448738 0.586495 0.163 Uiso 1 1 calc R . . . .
H02F H 0.632017 0.489814 0.593184 0.163 Uiso 1 1 calc R . . . .
C02B C 0.0314(4) 0.29758(17) 0.4531(2) 0.196(3) Uani 1 1 d . . . . .
H02G H 0.019608 0.325932 0.465907 0.293 Uiso 1 1 calc GR . . . .
H02H H 0.024942 0.267907 0.465638 0.293 Uiso 1 1 calc GR . . . .
H02I H 0.006261 0.296338 0.433734 0.293 Uiso 1 1 calc GR . . . .
C02C C 0.3607(3) 0.7424(2) 0.30696(14) 0.157(2) Uani 1 1 d . . . . .
H02J H 0.336867 0.753933 0.289582 0.189 Uiso 1 1 calc R . . . .
C02D C 0.0997(4) 0.30163(17) 0.4438(2) 0.188(3) Uani 1 1 d . U . . .
H02K H 0.106640 0.277728 0.426166 0.225 Uiso 1 1 calc R . . . .
C02E C 0.7215(2) 0.45431(19) 0.55211(19) 0.172(2) Uani 1 1 d . . . . .
H02L H 0.707134 0.468614 0.532029 0.258 Uiso 1 1 calc GR . . . .
H02M H 0.752933 0.429783 0.547551 0.258 Uiso 1 1 calc GR . . . .
H02N H 0.739084 0.479845 0.565645 0.258 Uiso 1 1 calc GR . . . .
C02F C 0.28352(18) 0.6516(2) 0.53041(13) 0.1411(17) Uani 1 1 d . . . . .
H0AA H 0.286228 0.686614 0.534400 0.212 Uiso 1 1 calc GR . . . .
H H 0.298081 0.644502 0.508753 0.212 Uiso 1 1 calc GR . . . .
HA H 0.308965 0.634163 0.545947 0.212 Uiso 1 1 calc GR . . . .
C02G C 0.4589(2) 0.7113(2) 0.32534(14) 0.160(2) Uani 1 1 d . . . . .
H02O H 0.501091 0.704398 0.322058 0.192 Uiso 1 1 calc R . . . .
C02H C 0.7957(2) 0.5001(2) 0.39569(19) 0.186(3) Uani 1 1 d . . . . .
H02P H 0.776169 0.500671 0.374604 0.278 Uiso 1 1 calc GR . . . .
H02Q H 0.820564 0.470636 0.397775 0.278 Uiso 1 1 calc GR . . . .
H02R H 0.821939 0.528804 0.398077 0.278 Uiso 1 1 calc GR . . . .
C02I C 0.6883(3) 0.4054(2) 0.60197(16) 0.177(2) Uani 1 1 d . . . . .
H02S H 0.695744 0.430613 0.618079 0.265 Uiso 1 1 calc GR . . . .
H02T H 0.726160 0.387097 0.598262 0.265 Uiso 1 1 calc GR . . . .
H02U H 0.656240 0.383329 0.609570 0.265 Uiso 1 1 calc GR . . . .
C02J C 0.1807(4) 0.5845(2) 0.32258(15) 0.176(2) Uani 1 1 d . . . . .
H02V H 0.167252 0.552364 0.318081 0.211 Uiso 1 1 calc R . . . .
C02K C 0.0327(4) 0.3480(2) 0.5963(2) 0.216(4) Uani 1 1 d . . . . .
H02W H 0.074339 0.336037 0.590052 0.259 Uiso 1 1 calc R . . . .
C02L C 0.2093(4) 0.6138(3) 0.29870(18) 0.198(3) Uani 1 1 d . U . . .
H02X H 0.218439 0.599761 0.278541 0.237 Uiso 1 1 calc R . . . .
C02M C 0.4249(3) 0.7347(3) 0.30281(16) 0.202(3) Uani 1 1 d . . . . .
H02Y H 0.444325 0.746063 0.283940 0.242 Uiso 1 1 calc R . . . .
C02O C -0.0223(5) 0.3283(3) 0.5742(4) 0.279(6) Uani 1 1 d . . . . .
H02Z H -0.061323 0.341330 0.582095 0.418 Uiso 1 1 calc GR . . . .
HB H -0.023329 0.292734 0.575032 0.418 Uiso 1 1 calc GR . . . .
HC H -0.015786 0.338969 0.552159 0.418 Uiso 1 1 calc GR . . . .
C02V C 0.0095(5) 0.3294(3) 0.6299(2) 0.248(4) Uani 1 1 d . . . . .
H02 H 0.031230 0.346808 0.646921 0.373 Uiso 1 1 calc GR . . . .
HD H 0.017484 0.294452 0.631864 0.373 Uiso 1 1 calc GR . . . .
HE H -0.034642 0.335393 0.631854 0.373 Uiso 1 1 calc GR . . . .
C12 C 0.1367(7) 0.2865(5) 0.4695(3) 0.309(6) Uani 1 1 d . U . . .
H12A H 0.128719 0.252124 0.474110 0.464 Uiso 1 1 calc GR . . . .
H12B H 0.127058 0.306034 0.488462 0.464 Uiso 1 1 calc GR . . . .
H12C H 0.179967 0.290777 0.463948 0.464 Uiso 1 1 calc GR . . . .
O0AA O 0.25614(18) 0.73592(19) 0.41191(11) 0.1467(14) Uani 1 1 d D . . . .
O2 O 0.2596(3) 0.6952(2) 0.45631(16) 0.201(2) Uani 1 1 d D . . . .
N1 N 0.2433(4) 0.7074(3) 0.43208(18) 0.209(3) Uani 1 1 d D . . . .
O1AA O 0.1829(3) 0.6991(5) 0.42867(19) 0.436(10) 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
Pd00 N00D 2.032(3) 4_566 ?
Pd00 N00H 2.012(4) . ?
Pd00 N00N 2.037(4) 4_566 ?
Pd00 N00P 2.047(3) . ?
S002 O005 1.492(3) . ?
S002 C01S 1.743(4) . ?
S002 C02F 1.805(4) . ?
F003 C00Q 1.360(4) . ?
F004 C00X 1.349(4) . ?
O006 C011 1.349(4) . ?
O006 C021 1.428(6) . ?
O007 C00V 1.360(4) . ?
O007 C01V 1.439(5) . ?
N008 C00T 1.395(5) . ?
N008 C01C 1.288(5) . ?
O009 C01G 1.369(4) . ?
O009 C02A 1.445(5) . ?
O00A C01E 1.371(5) . ?
O00A C023 1.409(6) . ?
N00B C00O 1.363(5) . ?
N00B C00R 1.309(5) . ?
N00C H00C 0.8600 . ?
N00C C00M 1.394(5) . ?
N00C C017 1.371(4) . ?
N00D C00S 1.315(5) . ?
N00D C01U 1.351(5) . ?
N00E H00E 0.8600 . ?
N00E C014 1.365(5) . ?
N00E C01L 1.371(5) . ?
O00F C017 1.218(4) . ?
N00G C010 1.358(5) . ?
N00G C01P 1.320(5) . ?
N00H C01A 1.342(5) . ?
N00H C026 1.346(6) . ?
N00J C01F 1.392(5) . ?
N00J C01Y 1.297(5) . ?
N00K H00K 0.8600 . ?
N00K C01J 1.365(5) . ?
N00K C01M 1.410(6) . ?
O00L C01L 1.211(5) . ?
C00M C00S 1.359(5) . ?
C00M C01O 1.368(5) . ?
N00N C019 1.308(5) . ?
N00N C029 1.360(5) . ?
C00O C00Q 1.393(6) . ?
C00O C013 1.417(5) . ?
N00P C01H 1.325(5) . ?
N00P C02C 1.299(6) . ?
C00Q C00T 1.397(6) . ?
C00R C00Z 1.413(5) . ?
C00R C017 1.506(6) . ?
C00S H00S 0.9300 . ?
C00T C012 1.446(5) . ?
O00U C01J 1.244(6) . ?
C00V C016 1.421(6) . ?
C00V C01T 1.336(5) . ?
N00W H00W 0.8600 . ?
N00W C020 1.308(5) . ?
N00W C022 1.380(5) . ?
C00X C010 1.389(5) . ?
C00X C01F 1.368(5) . ?
O00Y C020 1.219(5) . ?
C00Z H00Z 0.9300 . ?
C00Z C011 1.355(6) . ?
C010 C01D 1.438(5) . ?
C011 C013 1.416(6) . ?
C012 C01E 1.404(7) . ?
C012 C01K 1.319(6) . ?
C013 C01K 1.456(6) . ?
C014 C019 1.413(6) . ?
C014 C01X 1.403(6) . ?
C016 C01B 1.408(5) . ?
C016 C01F 1.454(4) . ?
C018 H018 0.9300 . ?
C018 C01G 1.333(6) . ?
C018 C01P 1.416(5) . ?
C019 H019 0.9300 . ?
C01A H01A 0.9300 . ?
C01A C01M 1.382(6) . ?
C01B H01B 0.9300 . ?
C01B C01D 1.370(6) . ?
C01C C01I 1.444(6) . ?
C01C C01J 1.480(7) . ?
C01D C01G 1.430(6) . ?
C01E C01I 1.322(7) . ?
C01H H01H 0.9300 . ?
C01H C022 1.386(5) . ?
C01I H01I 0.9300 . ?
C01K H01K 0.9300 . ?
C01L C01P 1.499(6) . ?
C01M C02J 1.379(7) . ?
C01O H01O 0.9300 . ?
C01O C028 1.381(6) . ?
C01S H01J 0.9600 . ?
C01S H01L 0.9600 . ?
C01S H01M 0.9600 . ?
C01T H01T 0.9300 . ?
C01T C01Y 1.444(5) . ?
C01U H01U 0.9300 . ?
C01U C028 1.351(6) . ?
C01V H01C 0.9700 . ?
C01V H01D 0.9700 . ?
C01V C025 1.500(5) . ?
C01X H01X 0.9300 . ?
C01X C027 1.375(7) . ?
C01Y C020 1.504(6) . ?
C01Z H01E 0.9600 . ?
C01Z H01F 0.9600 . ?
C01Z H01G 0.9600 . ?
C01Z C025 1.453(8) . ?
C021 H02A 0.9700 . ?
C021 H02B 0.9700 . ?
C021 C02K 1.516(7) . ?
C022 C02G 1.422(6) . ?
C023 H02C 0.9700 . ?
C023 H02D 0.9700 . ?
C023 C02D 1.511(8) . ?
C024 H024 0.9800 . ?
C024 C02A 1.471(6) . ?
C024 C02E 1.518(8) . ?
C024 C02I 1.550(7) . ?
C025 H025 0.9800 . ?
C025 C02H 1.503(8) . ?
C026 H026 0.9300 . ?
C026 C02L 1.402(9) . ?
C027 H027 0.9300 . ?
C027 C029 1.356(7) . ?
C028 H028 0.9300 . ?
C029 H029 0.9300 . ?
C02A H02E 0.9700 . ?
C02A H02F 0.9700 . ?
C02B H02G 0.9600 . ?
C02B H02H 0.9600 . ?
C02B H02I 0.9600 . ?
C02B C02D 1.513(9) . ?
C02C H02J 0.9300 . ?
C02C C02M 1.397(8) . ?
C02D H02K 0.9800 . ?
C02D C12 1.379(12) . ?
C02E H02L 0.9600 . ?
C02E H02M 0.9600 . ?
C02E H02N 0.9600 . ?
C02F H0AA 0.9600 . ?
C02F H 0.9600 . ?
C02F HA 0.9600 . ?
C02G H02O 0.9300 . ?
C02G C02M 1.333(7) . ?
C02H H02P 0.9600 . ?
C02H H02Q 0.9600 . ?
C02H H02R 0.9600 . ?
C02I H02S 0.9600 . ?
C02I H02T 0.9600 . ?
C02I H02U 0.9600 . ?
C02J H02V 0.9300 . ?
C02J C02L 1.399(9) . ?
C02K H02W 0.9800 . ?
C02K C02O 1.574(13) . ?
C02K C02V 1.549(11) . ?
C02L H02X 0.9300 . ?
C02M H02Y 0.9300 . ?
C02O H02Z 0.9600 . ?
C02O HB 0.9600 . ?
C02O HC 0.9600 . ?
C02V H02 0.9600 . ?
C02V HD 0.9600 . ?
C02V HE 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
O0AA N1 1.162(9) . ?
O2 N1 1.103(7) . ?
N1 O1AA 1.318(8) . ?

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
N00D Pd00 N00N 89.52(14) 4_566 4_566 ?
N00D Pd00 N00P 177.57(14) 4_566 . ?
N00H Pd00 N00D 91.86(15) . 4_566 ?
N00H Pd00 N00N 176.95(15) . 4_566 ?
N00H Pd00 N00P 90.36(16) . . ?
N00N Pd00 N00P 88.22(15) 4_566 . ?
O005 S002 C01S 107.2(2) . . ?
O005 S002 C02F 103.9(2) . . ?
C01S S002 C02F 100.5(2) . . ?
C011 O006 C021 118.1(4) . . ?
C00V O007 C01V 117.4(3) . . ?
C01C N008 C00T 114.9(4) . . ?
C01G O009 C02A 117.7(4) . . ?
C01E O00A C023 120.1(4) . . ?
C00R N00B C00O 115.0(4) . . ?
C00M N00C H00C 116.5 . . ?
C017 N00C H00C 116.5 . . ?
C017 N00C C00M 126.9(3) . . ?
C00S N00D Pd00 119.6(2) . 4_566 ?
C00S N00D C01U 117.7(3) . . ?
C01U N00D Pd00 122.1(3) . 4_566 ?
C014 N00E H00E 117.5 . . ?
C014 N00E C01L 125.1(4) . . ?
C01L N00E H00E 117.5 . . ?
C01P N00G C010 117.1(3) . . ?
C01A N00H Pd00 122.4(3) . . ?
C01A N00H C026 120.3(4) . . ?
C026 N00H Pd00 117.3(4) . . ?
C01Y N00J C01F 117.9(3) . . ?
C01J N00K H00K 117.0 . . ?
C01J N00K C01M 126.0(4) . . ?
C01M N00K H00K 117.0 . . ?
C00S C00M N00C 118.1(3) . . ?
C00S C00M C01O 118.7(4) . . ?
C01O C00M N00C 123.3(3) . . ?
C019 N00N Pd00 121.5(3) . 4_566 ?
C019 N00N C029 120.1(4) . . ?
C029 N00N Pd00 118.3(3) . 4_566 ?
N00B C00O C00Q 119.3(3) . . ?
N00B C00O C013 122.9(4) . . ?
C00Q C00O C013 117.8(4) . . ?
C01H N00P Pd00 119.8(3) . . ?
C02C N00P Pd00 120.1(3) . . ?
C02C N00P C01H 120.1(4) . . ?
F003 C00Q C00O 118.2(4) . . ?
F003 C00Q C00T 116.9(4) . . ?
C00O C00Q C00T 124.8(4) . . ?
N00B C00R C00Z 128.0(4) . . ?
N00B C00R C017 116.7(3) . . ?
C00Z C00R C017 115.3(4) . . ?
N00D C00S C00M 123.2(4) . . ?
N00D C00S H00S 118.4 . . ?
C00M C00S H00S 118.4 . . ?
N008 C00T C00Q 119.8(4) . . ?
N008 C00T C012 124.3(4) . . ?
C00Q C00T C012 115.9(5) . . ?
O007 C00V C016 112.3(4) . . ?
C01T C00V O007 126.5(4) . . ?
C01T C00V C016 121.2(3) . . ?
C020 N00W H00W 116.0 . . ?
C020 N00W C022 127.9(4) . . ?
C022 N00W H00W 116.0 . . ?
F004 C00X C010 117.8(4) . . ?
F004 C00X C01F 118.6(3) . . ?
C01F C00X C010 123.7(3) . . ?
C00R C00Z H00Z 122.0 . . ?
C011 C00Z C00R 116.1(4) . . ?
C011 C00Z H00Z 122.0 . . ?
N00G C010 C00X 120.0(3) . . ?
N00G C010 C01D 123.4(4) . . ?
C00X C010 C01D 116.6(4) . . ?
O006 C011 C00Z 124.4(5) . . ?
O006 C011 C013 115.5(4) . . ?
C00Z C011 C013 120.0(4) . . ?
C01E C012 C00T 114.6(5) . . ?
C01K C012 C00T 121.3(4) . . ?
C01K C012 C01E 124.1(4) . . ?
C00O C013 C01K 117.7(5) . . ?
C011 C013 C00O 117.9(4) . . ?
C011 C013 C01K 124.4(4) . . ?
N00E C014 C019 120.1(4) . . ?
N00E C014 C01X 123.9(4) . . ?
C01X C014 C019 116.0(4) . . ?
C00V C016 C01F 118.2(3) . . ?
C01B C016 C00V 124.7(3) . . ?
C01B C016 C01F 117.1(4) . . ?
N00C C017 C00R 115.0(4) . . ?
O00F C017 N00C 121.8(4) . . ?
O00F C017 C00R 123.2(3) . . ?
C01G C018 H018 120.2 . . ?
C01G C018 C01P 119.6(4) . . ?
C01P C018 H018 120.2 . . ?
N00N C019 C014 123.5(4) . . ?
N00N C019 H019 118.2 . . ?
C014 C019 H019 118.2 . . ?
N00H C01A H01A 118.5 . . ?
N00H C01A C01M 123.0(4) . . ?
C01M C01A H01A 118.5 . . ?
C016 C01B H01B 119.1 . . ?
C01D C01B C016 121.8(3) . . ?
C01D C01B H01B 119.1 . . ?
N008 C01C C01I 125.9(5) . . ?
N008 C01C C01J 116.5(4) . . ?
C01I C01C C01J 117.6(4) . . ?
C01B C01D C010 121.2(4) . . ?
C01B C01D C01G 123.0(3) . . ?
C01G C01D C010 115.8(4) . . ?
O00A C01E C012 113.8(5) . . ?
C01I C01E O00A 123.8(5) . . ?
C01I C01E C012 122.4(4) . . ?
N00J C01F C016 119.8(4) . . ?
C00X C01F N00J 120.6(3) . . ?
C00X C01F C016 119.6(3) . . ?
O009 C01G C01D 113.4(4) . . ?
C018 C01G O009 126.4(4) . . ?
C018 C01G C01D 120.2(3) . . ?
N00P C01H H01H 119.1 . . ?
N00P C01H C022 121.9(4) . . ?
C022 C01H H01H 119.1 . . ?
C01C C01I H01I 121.1 . . ?
C01E C01I C01C 117.9(5) . . ?
C01E C01I H01I 121.1 . . ?
N00K C01J C01C 114.4(5) . . ?
O00U C01J N00K 122.6(6) . . ?
O00U C01J C01C 122.9(4) . . ?
C012 C01K C013 122.5(4) . . ?
C012 C01K H01K 118.8 . . ?
C013 C01K H01K 118.8 . . ?
N00E C01L C01P 115.8(4) . . ?
O00L C01L N00E 122.8(4) . . ?
O00L C01L C01P 121.4(4) . . ?
C01A C01M N00K 119.3(4) . . ?
C02J C01M N00K 121.7(5) . . ?
C02J C01M C01A 119.0(5) . . ?
C00M C01O H01O 120.4 . . ?
C00M C01O C028 119.2(4) . . ?
C028 C01O H01O 120.4 . . ?
N00G C01P C018 123.9(4) . . ?
N00G C01P C01L 119.2(4) . . ?
C018 C01P C01L 116.8(4) . . ?
S002 C01S H01J 109.5 . . ?
S002 C01S H01L 109.5 . . ?
S002 C01S H01M 109.5 . . ?
H01J C01S H01L 109.5 . . ?
H01J C01S H01M 109.5 . . ?
H01L C01S H01M 109.5 . . ?
C00V C01T H01T 121.6 . . ?
C00V C01T C01Y 116.8(4) . . ?
C01Y C01T H01T 121.6 . . ?
N00D C01U H01U 118.6 . . ?
C028 C01U N00D 122.9(4) . . ?
C028 C01U H01U 118.6 . . ?
O007 C01V H01C 110.0 . . ?
O007 C01V H01D 110.0 . . ?
O007 C01V C025 108.4(4) . . ?
H01C C01V H01D 108.4 . . ?
C025 C01V H01C 110.0 . . ?
C025 C01V H01D 110.0 . . ?
C014 C01X H01X 120.6 . . ?
C027 C01X C014 118.8(4) . . ?
C027 C01X H01X 120.6 . . ?
N00J C01Y C01T 126.2(4) . . ?
N00J C01Y C020 118.0(3) . . ?
C01T C01Y C020 115.8(4) . . ?
H01E C01Z H01F 109.5 . . ?
H01E C01Z H01G 109.5 . . ?
H01F C01Z H01G 109.5 . . ?
C025 C01Z H01E 109.5 . . ?
C025 C01Z H01F 109.5 . . ?
C025 C01Z H01G 109.5 . . ?
N00W C020 C01Y 115.2(4) . . ?
O00Y C020 N00W 124.9(4) . . ?
O00Y C020 C01Y 119.9(3) . . ?
O006 C021 H02A 110.4 . . ?
O006 C021 H02B 110.4 . . ?
O006 C021 C02K 106.8(5) . . ?
H02A C021 H02B 108.6 . . ?
C02K C021 H02A 110.4 . . ?
C02K C021 H02B 110.4 . . ?
N00W C022 C01H 119.3(4) . . ?
N00W C022 C02G 122.4(4) . . ?
C01H C022 C02G 118.1(4) . . ?
O00A C023 H02C 110.0 . . ?
O00A C023 H02D 110.0 . . ?
O00A C023 C02D 108.4(5) . . ?
H02C C023 H02D 108.4 . . ?
C02D C023 H02C 110.0 . . ?
C02D C023 H02D 110.0 . . ?
C02A C024 H024 108.4 . . ?
C02A C024 C02E 112.0(4) . . ?
C02A C024 C02I 108.3(5) . . ?
C02E C024 H024 108.4 . . ?
C02E C024 C02I 111.3(4) . . ?
C02I C024 H024 108.4 . . ?
C01V C025 H025 106.9 . . ?
C01V C025 C02H 109.6(5) . . ?
C01Z C025 C01V 114.8(5) . . ?
C01Z C025 H025 106.9 . . ?
C01Z C025 C02H 111.3(4) . . ?
C02H C025 H025 106.9 . . ?
N00H C026 H026 120.9 . . ?
N00H C026 C02L 118.2(6) . . ?
C02L C026 H026 120.9 . . ?
C01X C027 H027 119.0 . . ?
C029 C027 C01X 121.9(4) . . ?
C029 C027 H027 119.0 . . ?
C01O C028 H028 120.9 . . ?
C01U C028 C01O 118.2(4) . . ?
C01U C028 H028 120.9 . . ?
N00N C029 H029 120.2 . . ?
C027 C029 N00N 119.6(5) . . ?
C027 C029 H029 120.2 . . ?
O009 C02A C024 109.1(4) . . ?
O009 C02A H02E 109.9 . . ?
O009 C02A H02F 109.9 . . ?
C024 C02A H02E 109.9 . . ?
C024 C02A H02F 109.9 . . ?
H02E C02A H02F 108.3 . . ?
H02G C02B H02H 109.5 . . ?
H02G C02B H02I 109.5 . . ?
H02H C02B H02I 109.5 . . ?
C02D C02B H02G 109.5 . . ?
C02D C02B H02H 109.5 . . ?
C02D C02B H02I 109.5 . . ?
N00P C02C H02J 119.7 . . ?
N00P C02C C02M 120.7(5) . . ?
C02M C02C H02J 119.7 . . ?
C023 C02D C02B 111.4(5) . . ?
C023 C02D H02K 106.5 . . ?
C02B C02D H02K 106.5 . . ?
C12 C02D C023 115.6(8) . . ?
C12 C02D C02B 109.8(9) . . ?
C12 C02D H02K 106.5 . . ?
C024 C02E H02L 109.5 . . ?
C024 C02E H02M 109.5 . . ?
C024 C02E H02N 109.5 . . ?
H02L C02E H02M 109.5 . . ?
H02L C02E H02N 109.5 . . ?
H02M C02E H02N 109.5 . . ?
S002 C02F H0AA 109.5 . . ?
S002 C02F H 109.5 . . ?
S002 C02F HA 109.5 . . ?
H0AA C02F H 109.5 . . ?
H0AA C02F HA 109.5 . . ?
H C02F HA 109.5 . . ?
C022 C02G H02O 121.5 . . ?
C02M C02G C022 117.0(5) . . ?
C02M C02G H02O 121.5 . . ?
C025 C02H H02P 109.5 . . ?
C025 C02H H02Q 109.5 . . ?
C025 C02H H02R 109.5 . . ?
H02P C02H H02Q 109.5 . . ?
H02P C02H H02R 109.5 . . ?
H02Q C02H H02R 109.5 . . ?
C024 C02I H02S 109.5 . . ?
C024 C02I H02T 109.5 . . ?
C024 C02I H02U 109.5 . . ?
H02S C02I H02T 109.5 . . ?
H02S C02I H02U 109.5 . . ?
H02T C02I H02U 109.5 . . ?
C01M C02J H02V 121.5 . . ?
C01M C02J C02L 117.1(6) . . ?
C02L C02J H02V 121.5 . . ?
C021 C02K H02W 114.7 . . ?
C021 C02K C02O 106.3(6) . . ?
C021 C02K C02V 105.5(7) . . ?
C02O C02K H02W 114.7 . . ?
C02V C02K H02W 114.7 . . ?
C02V C02K C02O 99.4(8) . . ?
C026 C02L H02X 119.0 . . ?
C02J C02L C026 122.1(6) . . ?
C02J C02L H02X 119.0 . . ?
C02C C02M H02Y 119.3 . . ?
C02G C02M C02C 121.4(6) . . ?
C02G C02M H02Y 119.3 . . ?
C02K C02O H02Z 109.5 . . ?
C02K C02O HB 109.5 . . ?
C02K C02O HC 109.5 . . ?
H02Z C02O HB 109.5 . . ?
H02Z C02O HC 109.5 . . ?
HB C02O HC 109.5 . . ?
C02K C02V H02 109.5 . . ?
C02K C02V HD 109.5 . . ?
C02K C02V HE 109.5 . . ?
H02 C02V HD 109.5 . . ?
H02 C02V HE 109.5 . . ?
HD C02V HE 109.5 . . ?
C02D C12 H12A 109.5 . . ?
C02D C12 H12B 109.5 . . ?
C02D C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O0AA N1 O1AA 105.5(8) . . ?
O2 N1 O0AA 139.8(9) . . ?
O2 N1 O1AA 110.8(7) . . ?

_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 3.174
_oxdiff_exptl_absorpt_empirical_full_min 0.554
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_full_a-sr
_database_code_depnum_ccdc_archive 'CCDC 1858189'
_audit_update_record             
;
2018-09-12 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;
_audit_creation_date             2018-09-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C128 H124 F4 N24 O16 Pd2, 4(B F4), 4(C2 H3 N)'
_chemical_formula_sum            'C136 H140 B4 F20 N30 O14 Pd2'
_chemical_formula_weight         3054.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.0266(2)
_cell_length_b                   17.8919(5)
_cell_length_c                   18.1716(6)
_cell_angle_alpha                74.712(10)
_cell_angle_beta                 66.581(8)
_cell_angle_gamma                78.682(9)
_cell_volume                     4873.8(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    22838
_cell_measurement_temperature    100
_cell_measurement_theta_max      62.0000
_cell_measurement_theta_min      3.0000
_shelx_estimated_absorpt_T_max   0.679
_shelx_estimated_absorpt_T_min   0.679
_exptl_absorpt_coefficient_mu    2.099
_exptl_absorpt_correction_T_max  22
_exptl_absorpt_correction_T_min  11
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.041
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1570
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_unetI/netI     0.0993
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            16426
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        65.299
_diffrn_reflns_theta_max         65.299
_diffrn_reflns_theta_min         2.708
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12813
_reflns_number_total             16426
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.103
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     938
_refine_ls_number_reflns         16426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0879
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1792P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2279
_refine_ls_wR_factor_ref         0.2416
_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 Ternary CH refined with riding coordinates:
 C029(H029), C02D(H02N), C02F(H02P), C02O(H02Z)
2.b Secondary CH2 refined with riding coordinates:
 C01P(H01B,H01C), C020(H02A,H02B), C028(H02F,H02G), C02C(H02L,H02M)
2.c Aromatic/amide H refined with riding coordinates:
 N00A(H00A), N00D(H00D), N00G(H00G), N00J(H00J), C00T(H00T), C00Z(H00Z),
 C010(H010), C012(H012), C01A(H01A), C01F(H01F), C01G(H01G), C01K(H01K),
 C01O(H01O), C01Q(H01Q), C01R(H01R), C01U(H01U), C01V(H01V), C01X(H01X),
 C022(H022), C024(H024), C025(H025), C026(H026), C027(H027), C02B(H02K),
 C02E(H02O), C02H(H02Q)
2.d Idealised Me refined as rotating group:
 C023(H02C,H02D,H02E), C02A(H02H,H02I,H02J), C02I(H02R,H02S,H02T), C02M(H02U,
 H02V,H02W), C02N(H02X,H02Y,H), C02Q(H02,HA,HB), C02R(H2AA,HC,HD), C02S(H3AA,HE,
 HF), C02T(H0AA,HG,HH), C02V(H1AA,HI,HJ)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd01 Pd 1.16240(2) 0.62610(2) 0.09127(2) 0.04249(15) Uani 1 1 d . . . . .
F002 F 1.0377(2) 0.21913(16) 0.46551(17) 0.0579(7) Uani 1 1 d . . . . .
F003 F 0.71040(16) 0.52436(19) 0.47610(15) 0.0582(7) Uani 1 1 d . . . . .
O004 O 0.33201(18) 0.5966(2) 0.62848(18) 0.0508(7) Uani 1 1 d . . . . .
F005 F 1.0624(2) 0.5759(2) 0.2707(2) 0.0748(9) Uani 1 1 d . . . . .
O006 O 0.4463(2) 0.7048(2) 0.3422(2) 0.0591(8) Uani 1 1 d . . . . .
O007 O 0.7384(2) 0.6666(2) 0.12237(19) 0.0569(8) Uani 1 1 d . . . . .
N008 N 1.2071(2) 0.5156(2) 0.0785(2) 0.0383(7) Uani 1 1 d . . . . .
O009 O 0.9166(3) 0.0576(2) 0.2882(3) 0.0655(9) Uani 1 1 d . . . . .
N00A N 0.8271(2) 0.6080(2) 0.1932(2) 0.0469(8) Uani 1 1 d . . . . .
H00A H 0.828454 0.586973 0.242265 0.056 Uiso 1 1 calc R . . . .
N00B N 1.0555(2) 0.6126(2) 0.0746(2) 0.0432(8) Uani 1 1 d . . . . .
O00C O 0.8198(3) -0.0437(2) 0.5752(3) 0.0664(9) Uani 1 1 d . . . . .
N00D N 0.6043(2) 0.4284(3) 0.7669(2) 0.0511(9) Uani 1 1 d . . . . .
H00D H 0.646322 0.442856 0.720145 0.061 Uiso 1 1 calc R . . . .
O00E O 1.1253(3) 0.2609(2) 0.0974(2) 0.0663(9) Uani 1 1 d . . . . .
N00F N 0.7268(2) 0.3582(2) 0.9004(2) 0.0432(8) Uani 1 1 d . . . . .
N00G N 0.9188(3) 0.1421(2) 0.7519(2) 0.0528(9) Uani 1 1 d . . . . .
H00G H 0.935372 0.176852 0.705833 0.063 Uiso 1 1 calc R . . . .
N00H N 0.5781(2) 0.5045(2) 0.6242(2) 0.0468(8) Uani 1 1 d . . . . .
F00I F 0.9173(3) 0.5632(3) 0.3261(2) 0.1054(14) Uani 1 1 d . . . . .
N00J N 1.1396(2) 0.3209(2) 0.1851(2) 0.0480(8) Uani 1 1 d . . . . .
H00J H 1.129151 0.319494 0.236942 0.058 Uiso 1 1 calc R . . . .
N00K N 1.0512(3) 0.2167(2) 0.3130(2) 0.0488(9) Uani 1 1 d . . . . .
N00L N 0.6912(2) 0.6007(2) 0.3338(2) 0.0485(9) Uani 1 1 d . . . . .
N00M N 0.8836(2) 0.2632(2) 0.8962(2) 0.0485(8) Uani 1 1 d . . . . .
O00N O 0.8817(3) 0.0173(2) 0.8060(3) 0.0771(11) Uani 1 1 d . . . . .
F00O F 0.8448(3) 0.2539(3) 0.1458(3) 0.0978(13) Uani 1 1 d . . . . .
F00P F 0.9977(3) 0.5344(3) 0.4072(2) 0.0981(13) Uani 1 1 d . . . . .
N00Q N 0.9468(3) 0.1201(2) 0.6025(3) 0.0511(9) Uani 1 1 d . . . . .
O00R O 0.4592(2) 0.4256(4) 0.8293(2) 0.0866(15) Uani 1 1 d . . . . .
F00S F 0.7434(3) 0.3396(3) 0.1146(3) 0.1022(14) Uani 1 1 d . . . . .
C00T C 1.1668(3) 0.4571(3) 0.1345(3) 0.0428(9) Uani 1 1 d . . . . .
H00T H 1.122198 0.468111 0.183426 0.051 Uiso 1 1 calc R . . . .
F00U F 0.7429(3) 0.2139(3) 0.1182(3) 0.1018(13) Uani 1 1 d . . . . .
C00V C 0.6213(3) 0.5968(3) 0.4057(3) 0.0465(10) Uani 1 1 d . . . . .
F00W F 1.0180(3) 0.4560(3) 0.3192(3) 0.0992(12) Uani 1 1 d . . . . .
C00X C 0.6317(3) 0.5553(3) 0.4794(3) 0.0464(10) Uani 1 1 d . . . . .
C00Y C 1.0019(3) 0.1661(2) 0.3787(3) 0.0457(9) Uani 1 1 d . . . . .
C00Z C 0.9785(2) 0.6126(3) 0.1363(2) 0.0410(9) Uani 1 1 d . . . . .
H00Z H 0.975496 0.616709 0.188399 0.049 Uiso 1 1 calc R . . . .
C010 C 0.7034(3) 0.3966(3) 0.8370(3) 0.0440(9) Uani 1 1 d . . . . .
H010 H 0.740550 0.431058 0.793567 0.053 Uiso 1 1 calc R . . . .
C011 C 0.6771(3) 0.6396(3) 0.2668(3) 0.0477(10) Uani 1 1 d . . . . .
C012 C 0.8898(3) 0.2393(3) 0.8306(3) 0.0495(10) Uani 1 1 d . . . . .
H012 H 0.877979 0.276672 0.787275 0.059 Uiso 1 1 calc R . . . .
C013 C 0.5636(3) 0.5463(3) 0.5549(3) 0.0474(10) Uani 1 1 d . . . . .
C014 C 0.9065(3) 0.0610(3) 0.5160(3) 0.0504(10) Uani 1 1 d . . . . .
C015 C 0.9040(3) 0.6070(3) 0.1267(3) 0.0480(10) Uani 1 1 d . . . . .
C016 C 0.9622(3) 0.1113(3) 0.2904(3) 0.0501(10) Uani 1 1 d . . . . .
C017 C 0.9958(3) 0.1669(3) 0.4578(3) 0.0493(10) Uani 1 1 d . . . . .
C018 C 0.9497(3) 0.1157(3) 0.5275(3) 0.0490(10) Uani 1 1 d . . . . .
C019 C 0.9561(3) 0.1106(3) 0.3714(3) 0.0511(10) Uani 1 1 d . . . . .
C01A C 1.2720(3) 0.5011(3) 0.0087(3) 0.0455(9) Uani 1 1 d . . . . .
H01A H 1.301946 0.542466 -0.031005 0.055 Uiso 1 1 calc R . . . .
C01B C 0.7490(3) 0.6397(3) 0.1876(3) 0.0484(10) Uani 1 1 d . . . . .
C01C C 0.4096(3) 0.5673(3) 0.6319(3) 0.0476(10) Uani 1 1 d . . . . .
C01D C 0.4796(3) 0.5784(3) 0.5555(3) 0.0464(10) Uani 1 1 d . . . . .
F01E F 0.7050(5) 0.2547(4) 0.2359(2) 0.125(2) Uani 1 1 d . . . . .
C01F C 0.5968(3) 0.6785(3) 0.2639(3) 0.0493(10) Uani 1 1 d . . . . .
H01F H 0.591921 0.707114 0.213539 0.059 Uiso 1 1 calc R . . . .
C01G C 0.4681(3) 0.6198(3) 0.4825(3) 0.0493(10) Uani 1 1 d . . . . .
H01G H 0.411948 0.640699 0.483642 0.059 Uiso 1 1 calc R . . . .
C01H C 0.5274(3) 0.6739(3) 0.3347(3) 0.0479(10) Uani 1 1 d . . . . .
C01I C 0.5366(3) 0.6302(3) 0.4099(3) 0.0480(10) Uani 1 1 d . . . . .
C01J C 0.6263(3) 0.3870(3) 0.8333(2) 0.0452(9) Uani 1 1 d . . . . .
C01K C 0.9092(3) 0.0588(3) 0.4411(3) 0.0528(11) Uani 1 1 d . . . . .
H01K H 0.879321 0.022160 0.435725 0.063 Uiso 1 1 calc R . . . .
C01L C 1.1097(3) 0.2663(3) 0.1669(3) 0.0522(11) Uani 1 1 d . . . . .
C01M C 0.5107(3) 0.4964(3) 0.6921(3) 0.0510(11) Uani 1 1 d . . . . .
C01N C 0.8594(3) 0.0070(3) 0.5890(3) 0.0560(11) Uani 1 1 d . . . . .
C01O C 1.0616(3) 0.6069(3) 0.0003(3) 0.0520(11) Uani 1 1 d . . . . .
H01O H 1.115908 0.607501 -0.043380 0.062 Uiso 1 1 calc R . . . .
C01P C 0.2587(3) 0.5905(3) 0.7038(3) 0.0525(11) Uani 1 1 d . . . . .
H01B H 0.261587 0.624059 0.737933 0.063 Uiso 1 1 calc R . . . .
H01C H 0.257341 0.535992 0.735095 0.063 Uiso 1 1 calc R . . . .
C01Q C 0.4248(3) 0.5278(3) 0.7002(3) 0.0518(11) Uani 1 1 d . . . . .
H01Q H 0.379376 0.521140 0.752197 0.062 Uiso 1 1 calc R . . . .
C01R C 1.0100(3) 0.1621(3) 0.2255(3) 0.0540(11) Uani 1 1 d . . . . .
H01R H 1.013811 0.163820 0.171506 0.065 Uiso 1 1 calc R . . . .
C01S C 0.9036(3) 0.0684(3) 0.6656(3) 0.0525(11) Uani 1 1 d . . . . .
C01T C 1.0543(3) 0.2128(3) 0.2404(3) 0.0488(10) Uani 1 1 d . . . . .
C01U C 0.8597(3) 0.0103(3) 0.6626(3) 0.0578(12) Uani 1 1 d . . . . .
H01U H 0.831218 -0.025452 0.710943 0.069 Uiso 1 1 calc R . . . .
C01V C 0.6759(3) 0.3084(3) 0.9628(3) 0.0499(10) Uani 1 1 d . . . . .
H01V H 0.693387 0.282503 1.007474 0.060 Uiso 1 1 calc R . . . .
C01W C 1.1872(3) 0.3807(3) 0.1243(3) 0.0436(9) Uani 1 1 d . . . . .
C01X C 0.9096(3) 0.6015(3) 0.0480(3) 0.0516(11) Uani 1 1 d . . . . .
H01X H 0.859583 0.598872 0.038085 0.062 Uiso 1 1 calc R . . . .
C01Y C 0.9012(4) 0.0732(3) 0.7483(3) 0.0585(12) Uani 1 1 d . . . . .
C01Z C 0.9127(3) 0.1623(3) 0.8228(3) 0.0528(10) Uani 1 1 d . . . . .
C020 C 0.9085(4) 0.0608(3) 0.2117(4) 0.0652(13) Uani 1 1 d . . . . .
H02A H 0.965586 0.051059 0.169156 0.078 Uiso 1 1 calc R . . . .
H02B H 0.881243 0.112462 0.192534 0.078 Uiso 1 1 calc R . . . .
C021 C 0.5213(3) 0.4484(3) 0.7691(3) 0.0551(12) Uani 1 1 d . . . . .
C022 C 1.2944(3) 0.4261(3) -0.0044(3) 0.0547(12) Uani 1 1 d . . . . .
H022 H 1.339406 0.416233 -0.053615 0.066 Uiso 1 1 calc R . . . .
C023 C 0.0998(3) 0.6092(4) 0.7620(3) 0.0654(14) Uani 1 1 d . . . . .
H02C H 0.105312 0.558307 0.797552 0.098 Uiso 1 1 calc GR . . . .
H02D H 0.047911 0.614287 0.749299 0.098 Uiso 1 1 calc GR . . . .
H02E H 0.095445 0.650541 0.790076 0.098 Uiso 1 1 calc GR . . . .
C024 C 0.9887(3) 0.6002(4) -0.0127(3) 0.0594(13) Uani 1 1 d . . . . .
H024 H 0.994063 0.594614 -0.065086 0.071 Uiso 1 1 calc R . . . .
C025 C 1.2533(3) 0.3662(3) 0.0518(3) 0.0501(11) Uani 1 1 d . . . . .
H025 H 1.269231 0.314762 0.042078 0.060 Uiso 1 1 calc R . . . .
C026 C 0.5990(4) 0.2944(4) 0.9628(3) 0.0639(13) Uani 1 1 d . . . . .
H026 H 0.564344 0.258126 1.006257 0.077 Uiso 1 1 calc R . . . .
C027 C 0.8993(4) 0.2102(4) 0.9583(3) 0.0674(14) Uani 1 1 d . . . . .
H027 H 0.893569 0.226489 1.006018 0.081 Uiso 1 1 calc R . . . .
C028 C 0.4327(4) 0.7544(4) 0.2720(4) 0.0723(16) Uani 1 1 d . . . . .
H02F H 0.457070 0.727748 0.225132 0.087 Uiso 1 1 calc R . . . .
H02G H 0.460684 0.802693 0.256349 0.087 Uiso 1 1 calc R . . . .
C029 C 0.1789(3) 0.6162(3) 0.6824(3) 0.0597(12) Uani 1 1 d . . . . .
H029 H 0.176505 0.579284 0.650716 0.072 Uiso 1 1 calc R . . . .
C02A C 0.1809(4) 0.6959(4) 0.6300(4) 0.0845(19) Uani 1 1 d . . . . .
H02H H 0.187318 0.732841 0.658077 0.127 Uiso 1 1 calc GR . . . .
H02I H 0.127064 0.711082 0.619654 0.127 Uiso 1 1 calc GR . . . .
H02J H 0.229490 0.696181 0.577796 0.127 Uiso 1 1 calc GR . . . .
C02B C 0.5731(3) 0.3345(3) 0.8982(3) 0.0586(12) Uani 1 1 d . . . . .
H02K H 0.519741 0.326602 0.897663 0.070 Uiso 1 1 calc R . . . .
C02C C 0.7700(5) -0.0964(4) 0.6418(5) 0.0816(18) Uani 1 1 d . . . . .
H02L H 0.720181 -0.068136 0.678557 0.098 Uiso 1 1 calc R . . . .
H02M H 0.804778 -0.128542 0.673595 0.098 Uiso 1 1 calc R . . . .
C02D C 0.3357(4) 0.7734(5) 0.2952(4) 0.0835(19) Uani 1 1 d . . . . .
H02N H 0.311099 0.723505 0.305804 0.100 Uiso 1 1 calc R . . . .
C02E C 0.9279(5) 0.1090(3) 0.8879(4) 0.0720(16) Uani 1 1 d . . . . .
H02O H 0.941616 0.055345 0.885855 0.086 Uiso 1 1 calc R . . . .
C02F C 0.8515(6) -0.0034(5) 0.2295(5) 0.091(2) Uani 1 1 d . . . . .
H02P H 0.880898 -0.054379 0.249033 0.109 Uiso 1 1 calc R . . . .
N02G N 0.8703(6) 0.2953(4) 0.6503(5) 0.111(2) Uani 1 1 d . . . . .
C02H C 0.9234(6) 0.1328(4) 0.9538(4) 0.087(2) Uani 1 1 d . . . . .
H02Q H 0.936789 0.096621 0.996955 0.104 Uiso 1 1 calc R . . . .
C02I C 0.8457(7) -0.0058(5) 0.1480(6) 0.101(3) Uani 1 1 d . . . . .
H02R H 0.826077 0.046326 0.123153 0.151 Uiso 1 1 calc GR . . . .
H02S H 0.804814 -0.042320 0.157979 0.151 Uiso 1 1 calc GR . . . .
H02T H 0.902551 -0.022895 0.110760 0.151 Uiso 1 1 calc GR . . . .
N02J N 0.7568(6) 0.5259(8) 0.6636(6) 0.149(4) Uani 1 1 d . . . . .
C02K C 0.8689(6) 0.3416(5) 0.5947(5) 0.093(2) Uani 1 1 d . . . . .
B02L B 0.7599(5) 0.2651(4) 0.1548(4) 0.0673(16) Uani 1 1 d . . . . .
C02M C 0.2932(5) 0.8052(6) 0.3700(5) 0.098(2) Uani 1 1 d . . . . .
H02U H 0.313821 0.773310 0.412880 0.147 Uiso 1 1 calc GR . . . .
H02V H 0.230829 0.804655 0.388566 0.147 Uiso 1 1 calc GR . . . .
H02W H 0.306781 0.858848 0.358355 0.147 Uiso 1 1 calc GR . . . .
C02N C 0.3188(6) 0.8275(7) 0.2196(5) 0.121(4) Uani 1 1 d . . . . .
H02X H 0.337856 0.878589 0.210110 0.181 Uiso 1 1 calc GR . . . .
H02Y H 0.257068 0.833532 0.229860 0.181 Uiso 1 1 calc GR . . . .
H H 0.350662 0.804484 0.171276 0.181 Uiso 1 1 calc GR . . . .
C02O C 0.7382(6) -0.1496(6) 0.6036(6) 0.110(3) Uani 1 1 d . . . . .
H02Z H 0.789288 -0.171867 0.561376 0.132 Uiso 1 1 calc R . . . .
C02P C 0.8051(6) 0.5666(6) 0.6196(6) 0.106(3) Uani 1 1 d . . . . .
C02Q C 0.7686(8) 0.0085(8) 0.2923(7) 0.129(4) Uani 1 1 d . . . . .
H02 H 0.774972 -0.002503 0.345486 0.194 Uiso 1 1 calc GR . . . .
HA H 0.730147 -0.026571 0.293823 0.194 Uiso 1 1 calc GR . . . .
HB H 0.744294 0.062615 0.280237 0.194 Uiso 1 1 calc GR . . . .
C02R C 0.8771(10) 0.3970(7) 0.5207(7) 0.136(4) Uani 1 1 d . . . . .
H2AA H 0.938211 0.400480 0.486941 0.204 Uiso 1 1 calc GR . . . .
HC H 0.850047 0.448084 0.533374 0.204 Uiso 1 1 calc GR . . . .
HD H 0.848744 0.380872 0.490770 0.204 Uiso 1 1 calc GR . . . .
C02S C 0.8639(7) 0.6160(6) 0.5638(7) 0.121(3) Uani 1 1 d . . . . .
H3AA H 0.905217 0.589045 0.521112 0.182 Uiso 1 1 calc GR . . . .
HE H 0.894420 0.632464 0.591631 0.182 Uiso 1 1 calc GR . . . .
HF H 0.834004 0.661837 0.538838 0.182 Uiso 1 1 calc GR . . . .
C02T C 0.6797(8) -0.0952(9) 0.5610(8) 0.136(4) Uani 1 1 d . . . . .
H0AA H 0.638565 -0.062284 0.597880 0.203 Uiso 1 1 calc GR . . . .
HG H 0.648330 -0.126505 0.547112 0.203 Uiso 1 1 calc GR . . . .
HH H 0.714971 -0.062254 0.510767 0.203 Uiso 1 1 calc GR . . . .
B02U B 0.9979(5) 0.5322(5) 0.3314(4) 0.0767(19) Uani 1 1 d . . . . .
C02V C 0.6983(11) -0.2160(8) 0.6737(8) 0.160(6) Uani 1 1 d . . . . .
H1AA H 0.725411 -0.225840 0.714367 0.241 Uiso 1 1 calc GR . . . .
HI H 0.707546 -0.263087 0.652228 0.241 Uiso 1 1 calc GR . . . .
HJ H 0.636459 -0.201621 0.699480 0.241 Uiso 1 1 calc GR . . . .


_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
Pd01 N008 2.013(4) . ?
Pd01 N00B 2.028(3) . ?
Pd01 N00F 2.030(3) 2_766 ?
Pd01 N00M 2.019(4) 2_766 ?
F002 C017 1.346(5) . ?
F003 C00X 1.330(5) . ?
O004 C01C 1.342(5) . ?
O004 C01P 1.436(5) . ?
F005 B02U 1.398(9) . ?
O006 C01H 1.350(6) . ?
O006 C028 1.423(7) . ?
O007 C01B 1.228(6) . ?
N008 C00T 1.330(6) . ?
N008 C01A 1.359(5) . ?
O009 C016 1.367(6) . ?
O009 C020 1.436(7) . ?
N00A H00A 0.8800 . ?
N00A C015 1.386(6) . ?
N00A C01B 1.370(6) . ?
N00B C00Z 1.345(5) . ?
N00B C01O 1.341(6) . ?
O00C C01N 1.354(6) . ?
O00C C02C 1.403(8) . ?
N00D H00D 0.8800 . ?
N00D C01J 1.386(6) . ?
N00D C021 1.376(6) . ?
O00E C01L 1.210(6) . ?
N00F C010 1.340(6) . ?
N00F C01V 1.349(6) . ?
N00G H00G 0.8800 . ?
N00G C01Y 1.348(7) . ?
N00G C01Z 1.387(7) . ?
N00H C013 1.372(6) . ?
N00H C01M 1.306(6) . ?
F00I B02U 1.407(9) . ?
N00J H00J 0.8800 . ?
N00J C01L 1.349(6) . ?
N00J C01W 1.424(6) . ?
N00K C00Y 1.372(7) . ?
N00K C01T 1.320(6) . ?
N00L C00V 1.370(6) . ?
N00L C011 1.320(6) . ?
N00M C012 1.327(6) . ?
N00M C027 1.349(7) . ?
O00N C01Y 1.228(7) . ?
F00O B02L 1.368(9) . ?
F00P B02U 1.387(8) . ?
N00Q C018 1.367(6) . ?
N00Q C01S 1.322(7) . ?
O00R C021 1.223(6) . ?
F00S B02L 1.375(8) . ?
C00T H00T 0.9500 . ?
C00T C01W 1.386(7) . ?
F00U B02L 1.393(8) . ?
C00V C00X 1.410(6) . ?
C00V C01I 1.428(6) . ?
F00W B02U 1.393(10) . ?
C00X C013 1.394(6) . ?
C00Y C017 1.403(7) . ?
C00Y C019 1.438(7) . ?
C00Z H00Z 0.9500 . ?
C00Z C015 1.372(6) . ?
C010 H010 0.9500 . ?
C010 C01J 1.387(7) . ?
C011 C01B 1.473(6) . ?
C011 C01F 1.422(6) . ?
C012 H012 0.9500 . ?
C012 C01Z 1.387(7) . ?
C013 C01D 1.429(6) . ?
C014 C018 1.433(7) . ?
C014 C01K 1.354(7) . ?
C014 C01N 1.456(8) . ?
C015 C01X 1.423(6) . ?
C016 C019 1.430(7) . ?
C016 C01R 1.358(8) . ?
C017 C018 1.393(7) . ?
C019 C01K 1.403(8) . ?
C01A H01A 0.9500 . ?
C01A C022 1.378(7) . ?
C01C C01D 1.421(6) . ?
C01C C01Q 1.352(7) . ?
C01D C01G 1.407(7) . ?
F01E B02L 1.381(8) . ?
C01F H01F 0.9500 . ?
C01F C01H 1.353(7) . ?
C01G H01G 0.9500 . ?
C01G C01I 1.367(7) . ?
C01H C01I 1.435(7) . ?
C01J C02B 1.412(7) . ?
C01K H01K 0.9500 . ?
C01L C01T 1.506(8) . ?
C01M C01Q 1.423(6) . ?
C01M C021 1.495(7) . ?
C01N C01U 1.356(8) . ?
C01O H01O 0.9500 . ?
C01O C024 1.384(7) . ?
C01P H01B 0.9900 . ?
C01P H01C 0.9900 . ?
C01P C029 1.513(7) . ?
C01Q H01Q 0.9500 . ?
C01R H01R 0.9500 . ?
C01R C01T 1.422(7) . ?
C01S C01U 1.418(8) . ?
C01S C01Y 1.511(7) . ?
C01U H01U 0.9500 . ?
C01V H01V 0.9500 . ?
C01V C026 1.381(8) . ?
C01W C025 1.399(6) . ?
C01X H01X 0.9500 . ?
C01X C024 1.360(7) . ?
C01Z C02E 1.388(8) . ?
C020 H02A 0.9900 . ?
C020 H02B 0.9900 . ?
C020 C02F 1.536(9) . ?
C022 H022 0.9500 . ?
C022 C025 1.352(8) . ?
C023 H02C 0.9800 . ?
C023 H02D 0.9800 . ?
C023 H02E 0.9800 . ?
C023 C029 1.531(7) . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C026 H026 0.9500 . ?
C026 C02B 1.390(7) . ?
C027 H027 0.9500 . ?
C027 C02H 1.379(9) . ?
C028 H02F 0.9900 . ?
C028 H02G 0.9900 . ?
C028 C02D 1.524(9) . ?
C029 H029 1.0000 . ?
C029 C02A 1.489(10) . ?
C02A H02H 0.9800 . ?
C02A H02I 0.9800 . ?
C02A H02J 0.9800 . ?
C02B H02K 0.9500 . ?
C02C H02L 0.9900 . ?
C02C H02M 0.9900 . ?
C02C C02O 1.590(12) . ?
C02D H02N 1.0000 . ?
C02D C02M 1.470(11) . ?
C02D C02N 1.551(10) . ?
C02E H02O 0.9500 . ?
C02E C02H 1.343(9) . ?
C02F H02P 1.0000 . ?
C02F C02I 1.535(10) . ?
C02F C02Q 1.438(15) . ?
N02G C02K 1.130(10) . ?
C02H H02Q 0.9500 . ?
C02I H02R 0.9800 . ?
C02I H02S 0.9800 . ?
C02I H02T 0.9800 . ?
N02J C02P 1.119(12) . ?
C02K C02R 1.418(14) . ?
C02M H02U 0.9800 . ?
C02M H02V 0.9800 . ?
C02M H02W 0.9800 . ?
C02N H02X 0.9800 . ?
C02N H02Y 0.9800 . ?
C02N H 0.9800 . ?
C02O H02Z 1.0000 . ?
C02O C02T 1.541(17) . ?
C02O C02V 1.524(14) . ?
C02P C02S 1.370(15) . ?
C02Q H02 0.9800 . ?
C02Q HA 0.9800 . ?
C02Q HB 0.9800 . ?
C02R H2AA 0.9800 . ?
C02R HC 0.9800 . ?
C02R HD 0.9800 . ?
C02S H3AA 0.9800 . ?
C02S HE 0.9800 . ?
C02S HF 0.9800 . ?
C02T H0AA 0.9800 . ?
C02T HG 0.9800 . ?
C02T HH 0.9800 . ?
C02V H1AA 0.9800 . ?
C02V HI 0.9800 . ?
C02V HJ 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N008 Pd01 N00B 88.84(14) . . ?
N008 Pd01 N00F 90.96(13) . 2_766 ?
N008 Pd01 N00M 179.35(13) . 2_766 ?
N00B Pd01 N00F 176.12(14) . 2_766 ?
N00M Pd01 N00B 90.52(15) 2_766 . ?
N00M Pd01 N00F 89.68(15) 2_766 2_766 ?
C01C O004 C01P 118.2(3) . . ?
C01H O006 C028 118.2(4) . . ?
C00T N008 Pd01 119.7(3) . . ?
C00T N008 C01A 119.7(4) . . ?
C01A N008 Pd01 120.2(3) . . ?
C016 O009 C020 117.6(4) . . ?
C015 N00A H00A 117.8 . . ?
C01B N00A H00A 117.8 . . ?
C01B N00A C015 124.4(4) . . ?
C00Z N00B Pd01 120.5(3) . . ?
C01O N00B Pd01 119.4(3) . . ?
C01O N00B C00Z 120.0(4) . . ?
C01N O00C C02C 119.4(5) . . ?
C01J N00D H00D 117.7 . . ?
C021 N00D H00D 117.7 . . ?
C021 N00D C01J 124.5(4) . . ?
C010 N00F Pd01 122.1(3) . 2_766 ?
C010 N00F C01V 120.9(4) . . ?
C01V N00F Pd01 117.0(3) . 2_766 ?
C01Y N00G H00G 117.5 . . ?
C01Y N00G C01Z 124.9(4) . . ?
C01Z N00G H00G 117.5 . . ?
C01M N00H C013 116.3(4) . . ?
C01L N00J H00J 118.5 . . ?
C01L N00J C01W 122.9(4) . . ?
C01W N00J H00J 118.5 . . ?
C01T N00K C00Y 116.1(4) . . ?
C011 N00L C00V 116.2(4) . . ?
C012 N00M Pd01 120.5(3) . 2_766 ?
C012 N00M C027 118.8(4) . . ?
C027 N00M Pd01 120.3(3) . 2_766 ?
C01S N00Q C018 116.0(4) . . ?
N008 C00T H00T 118.7 . . ?
N008 C00T C01W 122.6(4) . . ?
C01W C00T H00T 118.7 . . ?
N00L C00V C00X 119.1(4) . . ?
N00L C00V C01I 123.3(4) . . ?
C00X C00V C01I 117.5(4) . . ?
F003 C00X C00V 117.9(4) . . ?
F003 C00X C013 119.1(4) . . ?
C013 C00X C00V 122.9(4) . . ?
N00K C00Y C017 119.2(4) . . ?
N00K C00Y C019 123.6(4) . . ?
C017 C00Y C019 117.3(4) . . ?
N00B C00Z H00Z 118.8 . . ?
N00B C00Z C015 122.4(4) . . ?
C015 C00Z H00Z 118.8 . . ?
N00F C010 H010 119.3 . . ?
N00F C010 C01J 121.5(4) . . ?
C01J C010 H010 119.3 . . ?
N00L C011 C01B 117.8(4) . . ?
N00L C011 C01F 125.5(4) . . ?
C01F C011 C01B 116.6(4) . . ?
N00M C012 H012 118.6 . . ?
N00M C012 C01Z 122.7(4) . . ?
C01Z C012 H012 118.6 . . ?
N00H C013 C00X 119.9(4) . . ?
N00H C013 C01D 122.6(4) . . ?
C00X C013 C01D 117.4(4) . . ?
C018 C014 C01N 116.8(4) . . ?
C01K C014 C018 122.2(5) . . ?
C01K C014 C01N 121.1(4) . . ?
N00A C015 C01X 123.1(4) . . ?
C00Z C015 N00A 118.9(4) . . ?
C00Z C015 C01X 118.0(4) . . ?
O009 C016 C019 113.3(4) . . ?
C01R C016 O009 126.7(4) . . ?
C01R C016 C019 120.0(4) . . ?
F002 C017 C00Y 117.8(4) . . ?
F002 C017 C018 119.3(4) . . ?
C018 C017 C00Y 122.9(4) . . ?
N00Q C018 C014 123.4(4) . . ?
N00Q C018 C017 119.4(4) . . ?
C017 C018 C014 117.1(4) . . ?
C016 C019 C00Y 116.4(4) . . ?
C01K C019 C00Y 120.4(4) . . ?
C01K C019 C016 123.1(4) . . ?
N008 C01A H01A 120.1 . . ?
N008 C01A C022 119.8(4) . . ?
C022 C01A H01A 120.1 . . ?
O007 C01B N00A 123.6(4) . . ?
O007 C01B C011 121.5(4) . . ?
N00A C01B C011 114.9(4) . . ?
O004 C01C C01D 115.1(4) . . ?
O004 C01C C01Q 125.6(4) . . ?
C01Q C01C C01D 119.3(4) . . ?
C01C C01D C013 117.7(4) . . ?
C01G C01D C013 120.3(4) . . ?
C01G C01D C01C 122.0(4) . . ?
C011 C01F H01F 120.9 . . ?
C01H C01F C011 118.3(4) . . ?
C01H C01F H01F 120.9 . . ?
C01D C01G H01G 119.6 . . ?
C01I C01G C01D 120.9(4) . . ?
C01I C01G H01G 119.6 . . ?
O006 C01H C01F 125.8(4) . . ?
O006 C01H C01I 114.5(4) . . ?
C01F C01H C01I 119.6(4) . . ?
C00V C01I C01H 116.9(4) . . ?
C01G C01I C00V 120.8(4) . . ?
C01G C01I C01H 122.3(4) . . ?
N00D C01J C010 119.6(4) . . ?
N00D C01J C02B 122.6(4) . . ?
C010 C01J C02B 117.9(4) . . ?
C014 C01K C019 120.1(4) . . ?
C014 C01K H01K 120.0 . . ?
C019 C01K H01K 120.0 . . ?
O00E C01L N00J 123.1(5) . . ?
O00E C01L C01T 122.4(4) . . ?
N00J C01L C01T 114.5(4) . . ?
N00H C01M C01Q 125.8(4) . . ?
N00H C01M C021 119.1(4) . . ?
C01Q C01M C021 115.1(4) . . ?
O00C C01N C014 114.7(5) . . ?
O00C C01N C01U 126.2(5) . . ?
C01U C01N C014 119.1(5) . . ?
N00B C01O H01O 120.0 . . ?
N00B C01O C024 120.1(4) . . ?
C024 C01O H01O 120.0 . . ?
O004 C01P H01B 110.2 . . ?
O004 C01P H01C 110.2 . . ?
O004 C01P C029 107.7(4) . . ?
H01B C01P H01C 108.5 . . ?
C029 C01P H01B 110.2 . . ?
C029 C01P H01C 110.2 . . ?
C01C C01Q C01M 118.3(4) . . ?
C01C C01Q H01Q 120.9 . . ?
C01M C01Q H01Q 120.9 . . ?
C016 C01R H01R 120.8 . . ?
C016 C01R C01T 118.3(4) . . ?
C01T C01R H01R 120.9 . . ?
N00Q C01S C01U 126.3(5) . . ?
N00Q C01S C01Y 115.8(5) . . ?
C01U C01S C01Y 117.9(5) . . ?
N00K C01T C01L 117.2(4) . . ?
N00K C01T C01R 125.6(5) . . ?
C01R C01T C01L 117.2(4) . . ?
C01N C01U C01S 118.4(5) . . ?
C01N C01U H01U 120.8 . . ?
C01S C01U H01U 120.8 . . ?
N00F C01V H01V 119.4 . . ?
N00F C01V C026 121.2(4) . . ?
C026 C01V H01V 119.4 . . ?
C00T C01W N00J 120.0(4) . . ?
C00T C01W C025 117.4(4) . . ?
C025 C01W N00J 122.6(4) . . ?
C015 C01X H01X 121.0 . . ?
C024 C01X C015 118.1(4) . . ?
C024 C01X H01X 121.0 . . ?
N00G C01Y C01S 114.8(4) . . ?
O00N C01Y N00G 125.5(5) . . ?
O00N C01Y C01S 119.7(5) . . ?
N00G C01Z C02E 123.5(5) . . ?
C012 C01Z N00G 119.3(4) . . ?
C012 C01Z C02E 117.1(5) . . ?
O009 C020 H02A 110.7 . . ?
O009 C020 H02B 110.7 . . ?
O009 C020 C02F 105.3(5) . . ?
H02A C020 H02B 108.8 . . ?
C02F C020 H02A 110.7 . . ?
C02F C020 H02B 110.7 . . ?
N00D C021 C01M 116.4(4) . . ?
O00R C021 N00D 122.2(4) . . ?
O00R C021 C01M 121.3(4) . . ?
C01A C022 H022 119.5 . . ?
C025 C022 C01A 120.9(4) . . ?
C025 C022 H022 119.5 . . ?
H02C C023 H02D 109.5 . . ?
H02C C023 H02E 109.5 . . ?
H02D C023 H02E 109.5 . . ?
C029 C023 H02C 109.5 . . ?
C029 C023 H02D 109.5 . . ?
C029 C023 H02E 109.5 . . ?
C01O C024 H024 119.3 . . ?
C01X C024 C01O 121.4(4) . . ?
C01X C024 H024 119.3 . . ?
C01W C025 H025 120.2 . . ?
C022 C025 C01W 119.5(4) . . ?
C022 C025 H025 120.2 . . ?
C01V C026 H026 120.6 . . ?
C01V C026 C02B 118.8(5) . . ?
C02B C026 H026 120.6 . . ?
N00M C027 H027 119.4 . . ?
N00M C027 C02H 121.3(5) . . ?
C02H C027 H027 119.4 . . ?
O006 C028 H02F 110.4 . . ?
O006 C028 H02G 110.4 . . ?
O006 C028 C02D 106.9(5) . . ?
H02F C028 H02G 108.6 . . ?
C02D C028 H02F 110.4 . . ?
C02D C028 H02G 110.4 . . ?
C01P C029 C023 108.5(4) . . ?
C01P C029 H029 107.8 . . ?
C023 C029 H029 107.8 . . ?
C02A C029 C01P 112.2(5) . . ?
C02A C029 C023 112.6(4) . . ?
C02A C029 H029 107.8 . . ?
C029 C02A H02H 109.5 . . ?
C029 C02A H02I 109.5 . . ?
C029 C02A H02J 109.5 . . ?
H02H C02A H02I 109.5 . . ?
H02H C02A H02J 109.5 . . ?
H02I C02A H02J 109.5 . . ?
C01J C02B H02K 120.1 . . ?
C026 C02B C01J 119.8(5) . . ?
C026 C02B H02K 120.1 . . ?
O00C C02C H02L 110.5 . . ?
O00C C02C H02M 110.5 . . ?
O00C C02C C02O 106.1(6) . . ?
H02L C02C H02M 108.7 . . ?
C02O C02C H02L 110.5 . . ?
C02O C02C H02M 110.5 . . ?
C028 C02D H02N 107.2 . . ?
C028 C02D C02N 108.0(6) . . ?
C02M C02D C028 113.6(6) . . ?
C02M C02D H02N 107.2 . . ?
C02M C02D C02N 113.2(6) . . ?
C02N C02D H02N 107.2 . . ?
C01Z C02E H02O 119.7 . . ?
C02H C02E C01Z 120.5(5) . . ?
C02H C02E H02O 119.7 . . ?
C020 C02F H02P 108.2 . . ?
C02I C02F C020 107.2(6) . . ?
C02I C02F H02P 108.2 . . ?
C02Q C02F C020 111.9(7) . . ?
C02Q C02F H02P 108.2 . . ?
C02Q C02F C02I 113.0(8) . . ?
C027 C02H H02Q 120.3 . . ?
C02E C02H C027 119.5(5) . . ?
C02E C02H H02Q 120.3 . . ?
C02F C02I H02R 109.5 . . ?
C02F C02I H02S 109.5 . . ?
C02F C02I H02T 109.5 . . ?
H02R C02I H02S 109.5 . . ?
H02R C02I H02T 109.5 . . ?
H02S C02I H02T 109.5 . . ?
N02G C02K C02R 173.6(12) . . ?
F00O B02L F00S 108.1(6) . . ?
F00O B02L F00U 110.3(6) . . ?
F00O B02L F01E 112.9(6) . . ?
F00S B02L F00U 107.6(5) . . ?
F00S B02L F01E 109.5(6) . . ?
F01E B02L F00U 108.3(6) . . ?
C02D C02M H02U 109.5 . . ?
C02D C02M H02V 109.5 . . ?
C02D C02M H02W 109.5 . . ?
H02U C02M H02V 109.5 . . ?
H02U C02M H02W 109.5 . . ?
H02V C02M H02W 109.5 . . ?
C02D C02N H02X 109.5 . . ?
C02D C02N H02Y 109.5 . . ?
C02D C02N H 109.5 . . ?
H02X C02N H02Y 109.5 . . ?
H02X C02N H 109.5 . . ?
H02Y C02N H 109.5 . . ?
C02C C02O H02Z 108.8 . . ?
C02T C02O C02C 106.4(8) . . ?
C02T C02O H02Z 108.8 . . ?
C02V C02O C02C 106.2(9) . . ?
C02V C02O H02Z 108.8 . . ?
C02V C02O C02T 117.7(10) . . ?
N02J C02P C02S 178.3(12) . . ?
C02F C02Q H02 109.5 . . ?
C02F C02Q HA 109.5 . . ?
C02F C02Q HB 109.5 . . ?
H02 C02Q HA 109.5 . . ?
H02 C02Q HB 109.5 . . ?
HA C02Q HB 109.5 . . ?
C02K C02R H2AA 109.5 . . ?
C02K C02R HC 109.5 . . ?
C02K C02R HD 109.5 . . ?
H2AA C02R HC 109.5 . . ?
H2AA C02R HD 109.5 . . ?
HC C02R HD 109.5 . . ?
C02P C02S H3AA 109.5 . . ?
C02P C02S HE 109.5 . . ?
C02P C02S HF 109.5 . . ?
H3AA C02S HE 109.5 . . ?
H3AA C02S HF 109.5 . . ?
HE C02S HF 109.5 . . ?
C02O C02T H0AA 109.5 . . ?
C02O C02T HG 109.5 . . ?
C02O C02T HH 109.5 . . ?
H0AA C02T HG 109.5 . . ?
H0AA C02T HH 109.5 . . ?
HG C02T HH 109.5 . . ?
F005 B02U F00I 110.2(6) . . ?
F00P B02U F005 108.3(6) . . ?
F00P B02U F00I 110.0(6) . . ?
F00P B02U F00W 110.3(6) . . ?
F00W B02U F005 107.4(6) . . ?
F00W B02U F00I 110.6(6) . . ?
C02O C02V H1AA 109.5 . . ?
C02O C02V HI 109.5 . . ?
C02O C02V HJ 109.5 . . ?
H1AA C02V HI 109.5 . . ?
H1AA C02V HJ 109.5 . . ?
HI C02V HJ 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_20180605_8
_database_code_depnum_ccdc_archive 'CCDC 1858188'
_audit_update_record             
;
2018-07-25 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;
_audit_creation_date             2018-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C128 H124 F4 N24 O16 Pd2'
_chemical_formula_sum            'C128 H124 F4 N24 O16 Pd2'
_chemical_formula_weight         2543.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   18.9268(6)
_cell_length_b                   18.9268(6)
_cell_length_c                   24.7717(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8873.8(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4581
_cell_measurement_temperature    100.01(13)
_cell_measurement_theta_max      71.3930
_cell_measurement_theta_min      5.5070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.096
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.952
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_unetI/netI     0.0891
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            15667
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.113
_diffrn_reflns_theta_min         2.938
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     38.00  63.00   0.50  115.00    --   94.60 -65.00-175.00   50
  2  ω     30.00  62.00   0.50  115.00    --   94.60 -55.00  -1.00   64
  3  ω      2.00  31.00   0.50   25.00    --    0.00 -82.00-180.00   58
  4  ω    -31.00  28.00   0.50   25.00    --    0.00 -82.00 -60.00  118
  5  ω     -5.00  30.00   0.50   25.00    --    0.00 -82.00  60.00   70
  6  ω      6.00  92.00   0.50  115.00    --   94.60 -30.00 150.00  172
  7  ω     82.00 157.00   0.50  115.00    --   94.60  77.00  90.00  150
  8  ω    136.00 175.00   0.50  115.00    --   94.60  82.00  30.00   78
  9  ω     79.00 177.00   0.50  115.00    --   94.60  45.00-180.00  196
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0771390000
_diffrn_orient_matrix_UB_12      -0.0181862000
_diffrn_orient_matrix_UB_13      0.0143115000
_diffrn_orient_matrix_UB_21      -0.0261605000
_diffrn_orient_matrix_UB_22      -0.0579819000
_diffrn_orient_matrix_UB_23      0.0389392000
_diffrn_orient_matrix_UB_31      0.0017875000
_diffrn_orient_matrix_UB_32      -0.0541094000
_diffrn_orient_matrix_UB_33      -0.0462823000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2761
_reflns_number_total             4489
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         4489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0692
_refine_ls_restrained_S_all      0.937
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1130P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1820
_refine_ls_wR_factor_ref         0.1954
_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 Ternary CH refined with riding coordinates:
 C00Q(H00Q)
2.b Secondary CH2 refined with riding coordinates:
 C00L(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 N009(H009), C00F(H00F), C00I(H00I), C00K(H00K), C00M(H00M), C00O(H00O),
 C00P(H00P)
2.d Idealised Me refined as rotating group:
 C00S(H00C,H00D,H00E), C00U(H00G,H00H,H00J)
;
_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
Pd00 Pd 0.500000 0.500000 0.22855(2) 0.0529(2) Uani 1 4 d S T P . .
O002 O 1.01512(16) 0.38588(16) 0.40282(10) 0.0576(8) Uani 1 1 d . . . . .
O005 O 0.85926(18) 0.5156(2) 0.26539(10) 0.0744(10) Uani 1 1 d . . . . .
F006 F 0.7752(3) 0.5438(3) 0.500000 0.1017(16) Uani 1 2 d S T P . .
N008 N 0.82900(19) 0.5041(2) 0.40410(12) 0.0576(9) Uani 1 1 d . . . . .
N009 N 0.7572(2) 0.5290(2) 0.31160(13) 0.0644(10) Uani 1 1 d . . . . .
H009 H 0.738757 0.529868 0.343337 0.077 Uiso 1 1 calc R . . . .
N00A N 0.60000(19) 0.5385(2) 0.22745(12) 0.0549(8) Uani 1 1 d . . . . .
C00B C 0.9558(2) 0.4237(2) 0.40043(15) 0.0535(10) Uani 1 1 d . . . . .
C00C C 0.8627(2) 0.4835(3) 0.45036(14) 0.0582(11) Uani 1 1 d . . . . .
C00D C 0.9254(2) 0.4428(2) 0.45087(14) 0.0543(10) Uani 1 1 d . . . . .
C00F C 0.9223(2) 0.4458(2) 0.35362(14) 0.0562(11) Uani 1 1 d . . . . .
H00F H 0.940586 0.434484 0.319864 0.067 Uiso 1 1 calc R . . . .
C00G C 0.8329(4) 0.5042(4) 0.500000 0.0662(19) Uani 1 2 d S T P . .
C00H C 0.8603(3) 0.4853(2) 0.35837(15) 0.0564(11) Uani 1 1 d . . . . .
C00I C 0.6440(3) 0.5250(3) 0.26816(15) 0.0587(11) Uani 1 1 d . . . . .
H00I H 0.627227 0.499980 0.297836 0.070 Uiso 1 1 calc R . . . .
C00J C 0.8258(2) 0.5102(2) 0.30694(15) 0.0553(11) Uani 1 1 d . . . . .
C00K C 0.9560(4) 0.4223(4) 0.500000 0.0587(16) Uani 1 2 d S T P . .
H00K H 0.996771 0.394823 0.499999 0.070 Uiso 1 2 calc RS T P . .
C00L C 1.0425(3) 0.3574(3) 0.35330(16) 0.0630(12) Uani 1 1 d . . . . .
H00A H 1.053908 0.395611 0.328694 0.076 Uiso 1 1 calc R . . . .
H00B H 1.007011 0.327816 0.336324 0.076 Uiso 1 1 calc R . . . .
C00M C 0.6913(3) 0.5999(3) 0.18298(18) 0.0673(13) Uani 1 1 d . . . . .
H00M H 0.706309 0.626002 0.153287 0.081 Uiso 1 1 calc R . . . .
C00N C 0.7146(2) 0.5470(2) 0.26783(15) 0.0561(10) Uani 1 1 d . . . . .
C00O C 0.7369(2) 0.5865(3) 0.22398(15) 0.0580(11) Uani 1 1 d . . . . .
H00O H 0.782913 0.603787 0.222645 0.070 Uiso 1 1 calc R . . . .
C00P C 0.6240(3) 0.5756(3) 0.18503(18) 0.0620(12) Uani 1 1 d . . . . .
H00P H 0.593652 0.584806 0.156345 0.074 Uiso 1 1 calc R . . . .
C00Q C 1.1064(3) 0.3153(3) 0.36460(19) 0.0714(13) Uani 1 1 d . . . . .
H00Q H 1.141774 0.347915 0.379319 0.086 Uiso 1 1 calc R . . . .
C00S C 1.1355(4) 0.2880(3) 0.3106(2) 0.0920(18) Uani 1 1 d . . . . .
H00C H 1.106424 0.249921 0.297920 0.138 Uiso 1 1 calc GR . . . .
H00D H 1.182983 0.271370 0.315663 0.138 Uiso 1 1 calc GR . . . .
H00E H 1.135317 0.325569 0.284618 0.138 Uiso 1 1 calc GR . . . .
C00U C 1.0974(4) 0.2575(4) 0.4049(2) 0.110(2) Uani 1 1 d . . . . .
H00G H 1.077050 0.276330 0.437301 0.165 Uiso 1 1 calc GR . . . .
H00H H 1.142606 0.237038 0.412911 0.165 Uiso 1 1 calc GR . . . .
H00J H 1.066762 0.221874 0.390269 0.165 Uiso 1 1 calc GR . . . .


_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
Pd00 N00A 2.028(4) 2_665 ?
Pd00 N00A 2.028(4) 4_565 ?
Pd00 N00A 2.028(4) 3_655 ?
Pd00 N00A 2.028(4) . ?
O002 C00B 1.333(5) . ?
O002 C00L 1.436(5) . ?
O005 C00J 1.212(5) . ?
F006 C00G 1.323(7) . ?
N008 C00C 1.368(5) . ?
N008 C00H 1.327(5) . ?
N009 H009 0.8600 . ?
N009 C00J 1.353(6) . ?
N009 C00N 1.393(5) . ?
N00A C00I 1.333(5) . ?
N00A C00P 1.343(5) . ?
C00B C00D 1.422(5) . ?
C00B C00F 1.386(5) . ?
C00C C00D 1.416(6) . ?
C00C C00G 1.409(5) . ?
C00D C00K 1.403(5) . ?
C00F H00F 0.9300 . ?
C00F C00H 1.396(6) . ?
C00H C00J 1.507(5) . ?
C00I H00I 0.9300 . ?
C00I C00N 1.400(7) . ?
C00K H00K 0.9300 . ?
C00L H00A 0.9700 . ?
C00L H00B 0.9700 . ?
C00L C00Q 1.476(7) . ?
C00M H00M 0.9300 . ?
C00M C00O 1.357(6) . ?
C00M C00P 1.356(7) . ?
C00N C00O 1.385(6) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9800 . ?
C00Q C00S 1.535(7) . ?
C00Q C00U 1.491(8) . ?
C00S H00C 0.9600 . ?
C00S H00D 0.9600 . ?
C00S H00E 0.9600 . ?
C00U H00G 0.9600 . ?
C00U H00H 0.9600 . ?
C00U H00J 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
N00A Pd00 N00A 89.990(3) 2_665 3_655 ?
N00A Pd00 N00A 89.990(3) 4_565 . ?
N00A Pd00 N00A 178.45(18) 2_665 . ?
N00A Pd00 N00A 89.990(3) 2_665 4_565 ?
N00A Pd00 N00A 178.45(18) 3_655 4_565 ?
N00A Pd00 N00A 89.989(3) 3_655 . ?
C00B O002 C00L 117.8(3) . . ?
C00H N008 C00C 115.5(4) . . ?
C00J N009 H009 118.2 . . ?
C00J N009 C00N 123.6(3) . . ?
C00N N009 H009 118.2 . . ?
C00I N00A Pd00 120.3(3) . . ?
C00I N00A C00P 118.8(4) . . ?
C00P N00A Pd00 120.9(3) . . ?
O002 C00B C00D 116.0(4) . . ?
O002 C00B C00F 125.8(4) . . ?
C00F C00B C00D 118.3(4) . . ?
N008 C00C C00D 123.6(4) . . ?
N008 C00C C00G 117.7(4) . . ?
C00G C00C C00D 118.7(4) . . ?
C00C C00D C00B 118.0(4) . . ?
C00K C00D C00B 121.7(4) . . ?
C00K C00D C00C 120.3(4) . . ?
C00B C00F H00F 120.8 . . ?
C00B C00F C00H 118.4(4) . . ?
C00H C00F H00F 120.8 . . ?
F006 C00G C00C 119.2(3) . 10_556 ?
F006 C00G C00C 119.2(3) . . ?
C00C C00G C00C 121.6(6) 10_556 . ?
N008 C00H C00F 126.2(4) . . ?
N008 C00H C00J 116.4(4) . . ?
C00F C00H C00J 117.4(3) . . ?
N00A C00I H00I 118.8 . . ?
N00A C00I C00N 122.3(4) . . ?
C00N C00I H00I 118.8 . . ?
O005 C00J N009 123.5(4) . . ?
O005 C00J C00H 121.2(4) . . ?
N009 C00J C00H 115.2(4) . . ?
C00D C00K C00D 120.4(6) . 10_556 ?
C00D C00K H00K 119.8 . . ?
C00D C00K H00K 119.8 10_556 . ?
O002 C00L H00A 109.7 . . ?
O002 C00L H00B 109.7 . . ?
O002 C00L C00Q 109.6(4) . . ?
H00A C00L H00B 108.2 . . ?
C00Q C00L H00A 109.7 . . ?
C00Q C00L H00B 109.7 . . ?
C00O C00M H00M 119.8 . . ?
C00P C00M H00M 119.8 . . ?
C00P C00M C00O 120.4(4) . . ?
N009 C00N C00I 118.3(4) . . ?
C00O C00N N009 124.5(4) . . ?
C00O C00N C00I 117.2(4) . . ?
C00M C00O C00N 119.6(4) . . ?
C00M C00O H00O 120.2 . . ?
C00N C00O H00O 120.2 . . ?
N00A C00P C00M 121.6(4) . . ?
N00A C00P H00P 119.2 . . ?
C00M C00P H00P 119.2 . . ?
C00L C00Q H00Q 106.9 . . ?
C00L C00Q C00S 108.1(4) . . ?
C00L C00Q C00U 115.4(5) . . ?
C00S C00Q H00Q 106.9 . . ?
C00U C00Q H00Q 106.9 . . ?
C00U C00Q C00S 112.1(5) . . ?
C00Q C00S H00C 109.5 . . ?
C00Q C00S H00D 109.5 . . ?
C00Q C00S H00E 109.5 . . ?
H00C C00S H00D 109.5 . . ?
H00C C00S H00E 109.5 . . ?
H00D C00S H00E 109.5 . . ?
C00Q C00U H00G 109.5 . . ?
C00Q C00U H00H 109.5 . . ?
C00Q C00U H00J 109.5 . . ?
H00G C00U H00H 109.5 . . ?
H00G C00U H00J 109.5 . . ?
H00H C00U H00J 109.5 . . ?


_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 1.711
_oxdiff_exptl_absorpt_empirical_full_min 0.485
####################################################################### 
# 
# 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_xx_a
_database_code_depnum_ccdc_archive 'CCDC 1858190'
_audit_update_record             
;
2018-09-12 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;
_audit_creation_date             2018-09-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C128 H124 F4 N24 O16 Pd2, B12 F12, 2(B F4)'
_chemical_formula_sum            'C128 H124 B14 F24 N24 O16 Pd2'
_chemical_formula_weight         3074.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.8811(9)
_cell_length_b                   22.8682(11)
_cell_length_c                   44.582(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.821(3)
_cell_angle_gamma                90
_cell_volume                     20197.2(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.6080
_cell_measurement_theta_min      2.6500
_shelx_estimated_absorpt_T_max   0.821
_shelx_estimated_absorpt_T_min   0.685
_exptl_absorpt_coefficient_mu    2.051
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.6
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.011
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6264
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0953
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            189676
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        59.275
_diffrn_reflns_theta_max         59.275
_diffrn_reflns_theta_min         1.989
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'XtaLAB AFC12:kappa single'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18956
_reflns_number_total             29134
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.851
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1889
_refine_ls_number_reflns         29134
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_gt           0.1030
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          2.859
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2969
_refine_ls_wR_factor_ref         0.3188
_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. Restrained distances
 C59-C44
 1.54 with sigma of 0.02
 C13-C59
 1.54 with sigma of 0.02
 C054-C05K
 2.6 with sigma of 0.02
 C22-C50
 1.6 with sigma of 0.02
 C21-C71
 2.4 with sigma of 0.002
 C50-C71
 1.5 with sigma of 0.002
 C50-C21
 1.5 with sigma of 0.002
 C59-C52
 1.5 with sigma of 0.002
3. Rigid bond restraints
 C44, C59
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C50, C71
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C13, C59
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C04J, C6AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C21, C50
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C02T, C03C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C038, C03X
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F00Y, B05E
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F01K, B04R
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 B050, B056
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C04F, C04U
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C22, C50
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C03T, C045
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O1, C058
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O5, C22
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O1, C13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O5, C7AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O02P, C04C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C02H, C02R
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C04J, C05V
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C04L, C7AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C52, C59
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C04T, C05P
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(C59) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C22) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C50) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C52) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C44) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O02P) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C7AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Ternary CH refined with riding coordinates:
 C04J(H04J), C04M(H04M), C04N(H04N), C04T(H04T), C04U(H04U), C05B(H05L),
 C59(H59), C50(H50)
5.b Secondary CH2 refined with riding coordinates:
 C03W(H03B,H03C), C043(H04A,H04B), C04D(H04C,H04D), C04F(H04E,H04F), C04V(H04R,
 H04S), C052(H05A,H05B), C13(H13A,H13B), C22(H22A,H22B)
5.c Aromatic/amide H refined with riding coordinates:
 N00G(H00G), N00J(H00J), N00P(H00P), N00U(H00U), N00X(H00X), C019(H019),
 C01A(H01A), C01F(H01F), N01G(H01G), C01J(H01J), N01M(H01M), C01X(H01X),
 C01Y(H01Y), N022(H022), C025(H025), C029(H029), C02E(H02E), C02F(H02F),
 C02I(H02I), C02Q(H02Q), C02S(H02S), C02T(H02T), C02V(H02V), C02Y(H02Y),
 C02Z(H02Z), C033(H033), C035(H035), C039(H039), C03A(H03A), C03E(H03E),
 C03G(H03G), C03H(H03H), C03I(H03I), C03J(H03J), C03K(H03K), C03M(H03M),
 C03N(H03N), C03P(H03P), C03Q(H03Q), C03S(H03S), C03T(H03T), C03U(H03U),
 C03X(H03X), C03Z(H03Z), C040(H040), C045(H045), C046(H046), C048(H048),
 C04K(H04K), C04L(H04L), C053(H053), C05M(H05S)
5.d Idealised Me refined as rotating group:
 C04O(H04G,H04H,H04I), C04S(H04O,H04P,H04Q), C054(H05C,H05D,H05E), C055(H05F,
 H05G,H05H), C05A(H05I,H05J,H05K), C05C(H05M,H05N,H05O), C05K(H05P,H05Q,H05R),
 C05N(H05T,H05U,H05V), C05P(H05W,H05X,H05Y), C05Q(H05Z,H,HA), C05V(H05,HB,HC),
 C6AA(H6AA,H6AB,H6AC), C44(H44A,H44B,H44C), C52(H52A,H52B,H52C), C21(H21A,H21B,
 H21C), C71(H71A,H71B,H71C)
;
_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
Pd00 Pd 0.49508(2) 0.14105(2) 0.65563(2) 0.0732(2) Uani 1 1 d . . . . .
Pd02 Pd 0.95056(3) 0.48913(3) 0.64990(2) 0.0865(2) Uani 1 1 d . . . . .
F003 F 0.87909(17) 0.1869(2) 0.70447(13) 0.1263(19) Uani 1 1 d . . . . .
F004 F 0.6129(2) 0.4115(2) 0.72914(11) 0.1104(15) Uani 1 1 d . . . . .
F005 F 0.5976(2) 0.2325(2) 0.65374(13) 0.1160(15) Uani 1 1 d . . . . .
F006 F 0.5888(3) 0.43481(19) 0.58383(12) 0.1192(16) Uani 1 1 d . . . . .
N007 N 0.4228(2) 0.1967(2) 0.66673(12) 0.0692(13) Uani 1 1 d . . . . .
F008 F 0.8048(3) 0.2282(2) 0.55848(13) 0.1351(19) Uani 1 1 d . . . . .
F009 F 0.8427(2) 0.3962(2) 0.64623(14) 0.1283(17) Uani 1 1 d . . . . .
N00A N 0.4632(3) 0.1522(3) 0.61120(13) 0.0783(14) Uani 1 1 d . . . . .
F00B F 0.7356(3) 0.4214(2) 0.69377(13) 0.1251(16) Uani 1 1 d . . . . .
N00C N 0.5600(3) 0.0814(2) 0.64239(13) 0.0779(14) Uani 1 1 d . . . . .
O00D O 0.6951(3) 0.0764(3) 0.78909(13) 0.1066(17) Uani 1 1 d . . . . .
F00E F 0.7399(2) 0.1921(2) 0.68050(13) 0.1251(17) Uani 1 1 d . . . . .
O00F O 0.9508(3) 0.0368(3) 0.80909(15) 0.1187(19) Uani 1 1 d . . . . .
N00G N 0.6891(3) 0.1259(3) 0.74466(14) 0.0920(18) Uani 1 1 d . . . . .
H00G H 0.713694 0.144730 0.732266 0.110 Uiso 1 1 calc R . . . .
N00H N 0.5275(2) 0.1323(2) 0.69898(12) 0.0740(14) Uani 1 1 d . . . . .
N00I N 0.9521(3) 0.4808(3) 0.69563(14) 0.0894(17) Uani 1 1 d . . . . .
N00J N 0.9201(3) 0.3980(3) 0.54114(14) 0.0947(18) Uani 1 1 d . . . . .
H00J H 0.902341 0.370335 0.551669 0.114 Uiso 1 1 calc R . . . .
N00K N 0.9499(4) 0.4944(3) 0.60450(14) 0.0941(18) Uani 1 1 d . . . . .
N00L N 0.4879(3) 0.3844(3) 0.54937(14) 0.0911(17) Uani 1 1 d . . . . .
F00M F 0.6994(3) 0.4388(2) 0.62297(13) 0.1289(17) Uani 1 1 d . . . . .
O00N O 0.4759(4) 0.6590(3) 0.53468(14) 0.122(2) Uani 1 1 d . . . . .
N00O N 0.8843(3) 0.5541(3) 0.65015(14) 0.0878(16) Uani 1 1 d . . . . .
N00P N 0.7111(4) 0.5896(3) 0.62236(19) 0.116(2) Uani 1 1 d . . . . .
H00P H 0.693930 0.554131 0.622900 0.139 Uiso 1 1 calc R . . . .
F00Q F 0.3707(4) 0.0421(2) 0.65013(15) 0.155(2) Uani 1 1 d . . . . .
O00R O 0.3867(4) 0.2711(3) 0.51608(13) 0.1202(19) Uani 1 1 d . . . . .
N00S N 0.7054(4) 0.4663(3) 0.76598(14) 0.0978(19) Uani 1 1 d . . . . .
N00T N 0.8219(3) 0.1263(3) 0.74646(16) 0.0973(19) Uani 1 1 d . . . . .
N00U N 0.4645(3) 0.2714(3) 0.55770(14) 0.0963(18) Uani 1 1 d . . . . .
H00U H 0.497886 0.291710 0.566735 0.116 Uiso 1 1 calc R . . . .
O00V O 1.1389(3) 0.0897(3) 0.75728(17) 0.129(2) Uani 1 1 d . . . . .
F00W F 0.6065(4) 0.3148(2) 0.59911(15) 0.166(3) Uani 1 1 d . . . . .
N00X N 0.8339(3) 0.4657(3) 0.75285(15) 0.105(2) Uani 1 1 d . . . . .
H00X H 0.800391 0.447231 0.742792 0.126 Uiso 1 1 calc R . . . .
F00Y F 0.7079(4) 0.2061(2) 0.60850(15) 0.151(2) Uani 1 1 d . U . . .
N00Z N 0.6071(4) 0.5515(3) 0.58745(18) 0.107(2) Uani 1 1 d . . . . .
N010 N 1.0249(3) 0.4294(3) 0.64802(16) 0.0938(18) Uani 1 1 d . . . . .
N011 N 1.0134(3) 0.1943(3) 0.7012(2) 0.123(3) Uani 1 1 d . . . . .
N012 N 0.8676(3) 0.2980(2) 0.52097(13) 0.0890(17) Uani 1 1 d . . . . .
O013 O 0.8649(4) 0.5110(4) 0.79687(14) 0.158(3) Uani 1 1 d . . . . .
O014 O 0.3609(3) 0.4922(3) 0.49469(14) 0.123(2) Uani 1 1 d . . . . .
F015 F 1.1481(4) 0.6476(3) 0.66034(18) 0.168(2) Uani 1 1 d . . . . .
F016 F 1.0673(3) 0.5829(4) 0.67162(18) 0.202(4) Uani 1 1 d . . . . .
O017 O 0.3115(3) 0.3658(3) 0.72495(18) 0.131(2) Uani 1 1 d . . . . .
N018 N 0.4810(3) 0.4067(3) 0.73849(16) 0.101(2) Uani 1 1 d . . . . .
C019 C 0.4377(3) 0.2470(3) 0.68085(17) 0.0789(19) Uani 1 1 d . . . . .
H019 H 0.483556 0.258955 0.683524 0.095 Uiso 1 1 calc R . . . .
C01A C 0.4602(5) 0.5411(4) 0.53168(18) 0.101(2) Uani 1 1 d . . . . .
H01A H 0.431447 0.565400 0.518924 0.121 Uiso 1 1 calc R . . . .
O01B O 0.9518(5) 0.4165(3) 0.49459(15) 0.154(3) Uani 1 1 d . . . . .
O01C O 0.6829(4) 0.6839(3) 0.6106(2) 0.156(3) Uani 1 1 d . . . . .
F01D F 0.8278(3) 0.3114(3) 0.70482(16) 0.152(2) Uani 1 1 d . . . . .
C01E C 0.4506(4) 0.4795(4) 0.53074(17) 0.090(2) Uani 1 1 d . . . . .
C01F C 0.4748(3) 0.2040(3) 0.59835(17) 0.0780(18) Uani 1 1 d . . . . .
H01F H 0.498398 0.233480 0.609975 0.094 Uiso 1 1 calc R . . . .
N01G N 0.6751(4) 0.0728(2) 0.58379(19) 0.115(3) Uani 1 1 d . . . . .
H01G H 0.694407 0.107274 0.586204 0.138 Uiso 1 1 calc R . . . .
C01H C 0.4950(4) 0.4426(4) 0.54941(16) 0.088(2) Uani 1 1 d . . . . .
C01I C 0.5465(4) 0.4692(3) 0.56686(18) 0.094(2) Uani 1 1 d . . . . .
C01J C 0.9357(4) 0.4482(3) 0.58738(17) 0.082(2) Uani 1 1 d . . . . .
H01J H 0.922315 0.413182 0.596643 0.099 Uiso 1 1 calc R . . . .
F01K F 0.6670(3) 0.2952(3) 0.71302(15) 0.1439(19) Uani 1 1 d . U . . .
F01L F 0.8570(3) 0.2555(3) 0.6410(2) 0.180(3) Uani 1 1 d . . . . .
N01M N 0.4096(3) 0.3311(3) 0.70702(16) 0.099(2) Uani 1 1 d . . . . .
H01M H 0.451982 0.341204 0.705837 0.119 Uiso 1 1 calc R . . . .
F01N F 0.5849(3) 0.3712(3) 0.66159(19) 0.162(3) Uani 1 1 d . . . . .
C01O C 0.9888(3) 0.1580(3) 0.7227(2) 0.103(3) Uani 1 1 d . . . . .
C01P C 0.6202(3) 0.1276(3) 0.73827(16) 0.0839(19) Uani 1 1 d . . . . .
C01Q C 0.9195(3) 0.1564(3) 0.7242(2) 0.101(3) Uani 1 1 d . . . . .
N01R N 0.7448(3) 0.1273(3) 0.54389(17) 0.100(2) Uani 1 1 d . . . . .
O01S O 0.4123(4) 0.4991(3) 0.81028(19) 0.142(2) Uani 1 1 d . . . . .
F01T F 1.0475(4) 0.6484(3) 0.63559(17) 0.162(2) Uani 1 1 d . . . . .
C01U C 0.8904(3) 0.1250(3) 0.74528(18) 0.083(2) Uani 1 1 d . . . . .
O01V O 0.6380(4) 0.5559(4) 0.83934(18) 0.158(3) Uani 1 1 d . . . . .
F01W F 0.3287(4) 0.0571(4) 0.69417(19) 0.180(3) Uani 1 1 d . . . . .
C01X C 0.6025(3) 0.0954(3) 0.62147(18) 0.084(2) Uani 1 1 d . . . . .
H01X H 0.609103 0.135405 0.616781 0.100 Uiso 1 1 calc R . . . .
C01Y C 1.0122(4) 0.4814(4) 0.7122(2) 0.096(2) Uani 1 1 d . . . . .
H01Y H 1.052600 0.486572 0.702506 0.115 Uiso 1 1 calc R . . . .
C01Z C 0.7972(3) 0.0986(3) 0.76870(17) 0.0843(19) Uani 1 1 d . . . . .
O020 O 0.6706(5) -0.0081(3) 0.5555(2) 0.188(4) Uani 1 1 d . . . . .
C021 C 0.4259(5) 0.2978(4) 0.5332(2) 0.097(2) Uani 1 1 d . . . . .
N022 N 1.0595(3) 0.2816(3) 0.6720(3) 0.156(4) Uani 1 1 d . . . . .
H022 H 1.017236 0.271971 0.673863 0.187 Uiso 1 1 calc R . . . .
C023 C 0.7233(4) 0.0977(4) 0.76864(19) 0.094(2) Uani 1 1 d . . . . .
C024 C 0.8065(4) 0.2106(3) 0.53145(19) 0.092(2) Uani 1 1 d . . . . .
C025 C 0.3077(3) 0.2143(4) 0.67113(19) 0.090(2) Uani 1 1 d . . . . .
H025 H 0.262087 0.202626 0.666637 0.108 Uiso 1 1 calc R . . . .
C026 C 0.9394(4) 0.4485(3) 0.55738(17) 0.087(2) Uani 1 1 d . . . . .
C027 C 0.5921(4) 0.4408(3) 0.7535(2) 0.100(3) Uani 1 1 d . . . . .
C028 C 0.7500(5) 0.4926(4) 0.7862(2) 0.114(3) Uani 1 1 d . . . . .
C029 C 0.8373(4) 0.0657(3) 0.79116(18) 0.093(2) Uani 1 1 d . . . . .
H029 H 0.816636 0.045618 0.806641 0.112 Uiso 1 1 calc R . . . .
C02A C 0.6403(5) 0.4681(3) 0.77197(19) 0.097(2) Uani 1 1 d . . . . .
C02B C 0.5092(5) 0.5660(4) 0.5503(2) 0.103(2) Uani 1 1 d . . . . .
C02C C 0.5560(4) 0.5290(3) 0.56861(19) 0.095(2) Uani 1 1 d . . . . .
C02D C 0.4374(5) 0.3608(4) 0.53197(17) 0.098(2) Uani 1 1 d . . . . .
C02E C 0.5950(3) 0.1339(3) 0.70899(16) 0.0782(18) Uani 1 1 d . . . . .
H02E H 0.626476 0.139961 0.694379 0.094 Uiso 1 1 calc R . . . .
C02F C 0.5512(3) 0.0239(3) 0.64886(18) 0.086(2) Uani 1 1 d . . . . .
H02F H 0.519661 0.014033 0.662912 0.103 Uiso 1 1 calc R . . . .
F02G F 0.3211(4) -0.0304(3) 0.6736(2) 0.197(3) Uani 1 1 d . . . . .
C02H C 0.9062(4) 0.0638(4) 0.7898(2) 0.098(2) Uani 1 1 d . U . . .
C02I C 0.3215(3) 0.2646(4) 0.6865(2) 0.094(2) Uani 1 1 d . . . . .
H02I H 0.286269 0.287420 0.693611 0.113 Uiso 1 1 calc R . . . .
C02J C 0.5236(4) 0.4409(3) 0.7568(2) 0.103(3) Uani 1 1 d . . . . .
F02K F 1.1171(5) 0.5799(3) 0.6278(2) 0.201(3) Uani 1 1 d . . . . .
F02L F 0.4175(4) 0.0048(5) 0.68972(18) 0.208(4) Uani 1 1 d . . . . .
C02M C 0.8394(5) 0.2449(4) 0.51106(17) 0.103(3) Uani 1 1 d . . . . .
C02N C 0.4531(4) 0.2155(4) 0.56840(17) 0.092(2) Uani 1 1 d . . . . .
C02O C 0.8961(4) 0.4672(4) 0.73979(17) 0.097(2) Uani 1 1 d . . . . .
O02P O 1.1671(3) 0.2465(3) 0.67830(17) 0.132(2) Uani 1 1 d . U . . .
C02Q C 0.8958(4) 0.4735(4) 0.70945(19) 0.094(2) Uani 1 1 d . . . . .
H02Q H 0.853705 0.472721 0.697635 0.112 Uiso 1 1 calc R . . . .
C02R C 0.9343(4) 0.0935(4) 0.7669(2) 0.100(2) Uani 1 1 d . U . . .
C02S C 0.3589(3) 0.1800(3) 0.66198(18) 0.090(2) Uani 1 1 d . . . . .
H02S H 0.348399 0.143917 0.652139 0.108 Uiso 1 1 calc R . . . .
C02T C 0.8187(4) 0.5498(3) 0.63803(17) 0.0878(19) Uani 1 1 d . U . . .
H02T H 0.801907 0.513055 0.630895 0.105 Uiso 1 1 calc R . . . .
C02U C 0.3896(3) 0.2822(3) 0.6917(2) 0.092(2) Uani 1 1 d . . . . .
C02V C 0.5745(4) 0.1210(4) 0.76034(19) 0.105(2) Uani 1 1 d . . . . .
H02V H 0.589275 0.118532 0.781128 0.126 Uiso 1 1 calc R . . . .
C02W C 0.3993(5) 0.4546(4) 0.51214(18) 0.098(2) Uani 1 1 d . . . . .
C02X C 0.6719(5) 0.6322(4) 0.6082(3) 0.120(3) Uani 1 1 d . . . . .
C02Y C 1.0151(4) 0.4746(4) 0.7426(2) 0.114(3) Uani 1 1 d . . . . .
H02Y H 1.057516 0.474703 0.754144 0.137 Uiso 1 1 calc R . . . .
C02Z C 0.5059(3) 0.1181(4) 0.75018(19) 0.095(2) Uani 1 1 d . . . . .
H02Z H 0.473563 0.112249 0.764407 0.114 Uiso 1 1 calc R . . . .
C030 C 0.5013(5) 0.4717(3) 0.7815(2) 0.108(3) Uani 1 1 d . . . . .
C031 C 0.6144(5) 0.6088(4) 0.5881(2) 0.111(3) Uani 1 1 d . . . . .
F032 F 0.7711(5) 0.3347(3) 0.58851(16) 0.190(3) Uani 1 1 d . . . . .
C033 C 0.3917(4) 0.3966(5) 0.51236(17) 0.107(3) Uani 1 1 d . . . . .
H033 H 0.356622 0.378640 0.499783 0.128 Uiso 1 1 calc R . . . .
C034 C 0.8212(5) 0.4900(4) 0.77930(19) 0.115(3) Uani 1 1 d . . . . .
C035 C 0.4847(3) 0.1235(4) 0.72098(18) 0.088(2) Uani 1 1 d . . . . .
H035 H 0.437619 0.121055 0.715302 0.105 Uiso 1 1 calc R . . . .
C036 C 0.6365(4) 0.0535(3) 0.6068(2) 0.095(2) Uani 1 1 d . . . . .
C037 C 0.7777(5) 0.1565(4) 0.5237(2) 0.101(2) Uani 1 1 d . . . . .
C038 C 1.0311(4) 0.1251(4) 0.7422(3) 0.116(3) Uani 1 1 d . U . . .
C039 C 0.9067(5) 0.6091(4) 0.65921(18) 0.102(2) Uani 1 1 d . . . . .
H039 H 0.952288 0.613770 0.667099 0.123 Uiso 1 1 calc R . . . .
C03A C 0.9565(5) 0.4675(4) 0.7565(2) 0.120(3) Uani 1 1 d . . . . .
H03A H 0.958245 0.462862 0.777689 0.144 Uiso 1 1 calc R . . . .
C03B C 0.6146(6) 0.5001(3) 0.7971(2) 0.110(3) Uani 1 1 d . . . . .
C03C C 0.7765(5) 0.5981(3) 0.6360(2) 0.102(2) Uani 1 1 d . U . . .
C03D C 0.8955(5) 0.3270(4) 0.50111(19) 0.105(3) Uani 1 1 d . . . . .
C03E C 0.3891(5) 0.4383(4) 0.7676(2) 0.115(3) Uani 1 1 d . . . . .
H03E H 0.342064 0.437076 0.769993 0.138 Uiso 1 1 calc R . . . .
C03F C 0.5235(5) 0.6286(4) 0.5533(2) 0.101(2) Uani 1 1 d . . . . .
C03G C 1.0179(4) 0.3743(3) 0.6584(2) 0.100(3) Uani 1 1 d . . . . .
H03G H 0.976541 0.362999 0.665888 0.120 Uiso 1 1 calc R . . . .
C03H C 0.7279(8) 0.5257(4) 0.8111(2) 0.133(4) Uani 1 1 d . . . . .
H03H H 0.760680 0.546457 0.823690 0.159 Uiso 1 1 calc R . . . .
C03I C 0.4319(4) 0.1111(4) 0.5955(2) 0.096(2) Uani 1 1 d . . . . .
H03I H 0.422724 0.075343 0.605206 0.116 Uiso 1 1 calc R . . . .
C03J C 0.9710(5) 0.5437(4) 0.5916(2) 0.121(3) Uani 1 1 d . . . . .
H03J H 0.984677 0.576504 0.603698 0.145 Uiso 1 1 calc R . . . .
C03K C 0.9608(5) 0.5003(4) 0.5436(2) 0.109(3) Uani 1 1 d . . . . .
H03K H 0.966268 0.501722 0.522641 0.130 Uiso 1 1 calc R . . . .
C03L C 1.1028(4) 0.1269(4) 0.7394(3) 0.119(3) Uani 1 1 d . . . . .
C03M C 0.9726(6) 0.5459(4) 0.5607(2) 0.128(4) Uani 1 1 d . . . . .
H03M H 0.982703 0.582099 0.551642 0.153 Uiso 1 1 calc R . . . .
C03N C 0.6273(5) -0.0062(3) 0.6145(3) 0.128(4) Uani 1 1 d . . . . .
H03N H 0.649961 -0.036301 0.604698 0.154 Uiso 1 1 calc R . . . .
C03O C 0.4317(6) 0.4690(4) 0.7860(3) 0.122(3) Uani 1 1 d . . . . .
C03P C 0.5845(5) -0.0196(3) 0.6365(2) 0.103(3) Uani 1 1 d . . . . .
H03P H 0.579014 -0.058856 0.642793 0.124 Uiso 1 1 calc R . . . .
C03Q C 1.0832(5) 0.4465(4) 0.6392(3) 0.128(3) Uani 1 1 d . . . . .
H03Q H 1.088644 0.486071 0.633452 0.154 Uiso 1 1 calc R . . . .
C03R C 0.4182(5) 0.4076(4) 0.7442(2) 0.103(2) Uani 1 1 d . . . . .
C03S C 0.5464(6) 0.5004(4) 0.8015(3) 0.123(3) Uani 1 1 d . . . . .
H03S H 0.530847 0.520458 0.818256 0.148 Uiso 1 1 calc R . . . .
C03T C 0.4119(6) 0.1173(4) 0.5661(2) 0.123(3) Uani 1 1 d . U . . .
H03T H 0.389566 0.086124 0.555275 0.148 Uiso 1 1 calc R . . . .
C03U C 0.8671(5) 0.6551(4) 0.6573(2) 0.116(3) Uani 1 1 d . . . . .
H03U H 0.884975 0.691629 0.664302 0.140 Uiso 1 1 calc R . . . .
C03V C 0.3723(5) 0.3679(4) 0.7246(2) 0.113(3) Uani 1 1 d . . . . .
C03W C 1.2105(4) 0.0884(5) 0.7571(3) 0.147(4) Uani 1 1 d . . . . .
H03B H 1.230632 0.125469 0.765096 0.176 Uiso 1 1 calc R . . . .
H03C H 1.223932 0.082287 0.736474 0.176 Uiso 1 1 calc R . . . .
C03X C 1.0043(4) 0.0915(3) 0.7632(2) 0.103(2) Uani 1 1 d . U . . .
H03X H 1.032788 0.066355 0.775570 0.124 Uiso 1 1 calc R . . . .
C03Y C 1.0800(4) 0.1972(4) 0.7023(3) 0.125(3) Uani 1 1 d . . . . .
C03Z C 0.5721(5) 0.6491(4) 0.5715(2) 0.116(3) Uani 1 1 d . . . . .
H03Z H 0.579163 0.690048 0.573646 0.139 Uiso 1 1 calc R . . . .
C040 C 1.1271(4) 0.1629(4) 0.7190(3) 0.130(4) Uani 1 1 d . . . . .
H040 H 1.173857 0.164643 0.716073 0.157 Uiso 1 1 calc R . . . .
C041 C 0.9245(5) 0.3852(4) 0.5116(2) 0.113(3) Uani 1 1 d . . . . .
C042 C 0.6644(7) 0.5282(5) 0.8172(2) 0.127(3) Uani 1 1 d . . . . .
C043 C 0.9282(6) 0.0075(5) 0.8348(2) 0.126(3) Uani 1 1 d . . . . .
H04A H 0.903410 -0.028687 0.828725 0.151 Uiso 1 1 calc R . . . .
H04B H 0.898292 0.033192 0.845640 0.151 Uiso 1 1 calc R . . . .
C044 C 0.6853(6) 0.0444(4) 0.5591(3) 0.135(4) Uani 1 1 d . . . . .
C045 C 0.4241(5) 0.1698(4) 0.5517(2) 0.110(3) Uani 1 1 d . U . . .
H045 H 0.412786 0.174055 0.530638 0.132 Uiso 1 1 calc R . . . .
C046 C 0.8025(5) 0.6528(4) 0.6458(2) 0.119(3) Uani 1 1 d . . . . .
H046 H 0.775152 0.686979 0.644337 0.143 Uiso 1 1 calc R . . . .
C047 C 1.0684(4) 0.3354(4) 0.6583(3) 0.128(4) Uani 1 1 d . . . . .
C048 C 1.1367(5) 0.4085(5) 0.6381(3) 0.154(5) Uani 1 1 d . . . . .
H048 H 1.177630 0.421241 0.630601 0.184 Uiso 1 1 calc R . . . .
B049 B 0.3567(5) 0.0202(5) 0.6765(3) 0.108(3) Uani 1 1 d . . . . .
C04A C 0.7214(6) 0.0765(4) 0.5362(3) 0.136(4) Uani 1 1 d . . . . .
B04B B 0.7825(5) 0.3125(5) 0.6808(3) 0.111(3) Uani 1 1 d . . . . .
C04C C 1.1040(5) 0.2430(4) 0.6826(3) 0.148(4) Uani 1 1 d . U . . .
C04D C 0.3054(6) 0.4714(5) 0.4758(2) 0.131(3) Uani 1 1 d . . . . .
H04C H 0.270747 0.455018 0.488126 0.157 Uiso 1 1 calc R . . . .
H04D H 0.320321 0.440045 0.462551 0.157 Uiso 1 1 calc R . . . .
C04E C 0.8458(8) 0.2214(5) 0.4826(2) 0.167(6) Uani 1 1 d . . . . .
C04F C 0.4808(6) 0.7227(4) 0.5340(3) 0.134(3) Uani 1 1 d . U . . .
H04E H 0.525093 0.734893 0.527498 0.161 Uiso 1 1 calc R . . . .
H04F H 0.476017 0.739142 0.554303 0.161 Uiso 1 1 calc R . . . .
B04H B 0.6547(4) 0.2732(5) 0.6532(3) 0.121(4) Uani 1 1 d . . . . .
B04I B 0.7873(5) 0.3563(5) 0.6485(3) 0.105(3) Uani 1 1 d . . . . .
C04J C 0.6344(10) 0.6086(8) 0.8858(4) 0.211(7) Uani 1 1 d . U . . .
H04J H 0.657890 0.638270 0.899429 0.253 Uiso 1 1 calc R . . . .
C04K C 1.1306(5) 0.3544(5) 0.6474(3) 0.158(5) Uani 1 1 d . . . . .
H04K H 1.167316 0.327903 0.646975 0.190 Uiso 1 1 calc R . . . .
C04L C 0.9014(9) 0.3091(6) 0.4717(3) 0.199(7) Uani 1 1 d . U . . .
H04L H 0.923187 0.334056 0.458451 0.239 Uiso 1 1 calc R . . . .
C04M C 1.2346(6) 0.0344(8) 0.7785(3) 0.179(6) Uani 1 1 d . . . . .
H04M H 1.209937 -0.001482 0.770998 0.215 Uiso 1 1 calc R . . . .
C04N C 0.9959(5) -0.0073(5) 0.8554(2) 0.119(3) Uani 1 1 d . . . . .
H04N H 0.983374 -0.028429 0.873784 0.143 Uiso 1 1 calc R . . . .
C04O C 0.2488(8) 0.5654(8) 0.4778(4) 0.206(7) Uani 1 1 d . . . . .
H04G H 0.228878 0.545194 0.494297 0.309 Uiso 1 1 calc GR . . . .
H04H H 0.214064 0.588955 0.466514 0.309 Uiso 1 1 calc GR . . . .
H04I H 0.285338 0.590983 0.486048 0.309 Uiso 1 1 calc GR . . . .
B04P B 0.7075(5) 0.3792(4) 0.6343(2) 0.100(3) Uani 1 1 d . . . . .
B04Q B 1.0932(8) 0.6141(10) 0.6509(4) 0.148(5) Uani 1 1 d . . . . .
B04R B 0.6913(5) 0.3040(5) 0.6846(3) 0.112(3) Uani 1 1 d . U . . .
C04S C 1.0415(5) -0.0426(5) 0.8406(3) 0.139(4) Uani 1 1 d . . . . .
H04O H 1.017836 -0.077262 0.832234 0.208 Uiso 1 1 calc GR . . . .
H04P H 1.078740 -0.054742 0.855076 0.208 Uiso 1 1 calc GR . . . .
H04Q H 1.059425 -0.020164 0.824347 0.208 Uiso 1 1 calc GR . . . .
C04T C 0.2764(6) 0.5213(7) 0.4572(3) 0.148(4) Uani 1 1 d . U . . .
H04T H 0.312637 0.539704 0.446142 0.177 Uiso 1 1 calc R . . . .
C04U C 0.4243(8) 0.7441(6) 0.5120(3) 0.170(5) Uani 1 1 d . U . . .
H04U H 0.431083 0.726385 0.491944 0.204 Uiso 1 1 calc R . . . .
C04V C 0.3446(6) 0.4913(6) 0.8204(3) 0.156(5) Uani 1 1 d . . . . .
H04R H 0.310742 0.511067 0.806346 0.188 Uiso 1 1 calc R . . . .
H04S H 0.333241 0.449211 0.820990 0.188 Uiso 1 1 calc R . . . .
B04W B 0.7347(5) 0.2481(5) 0.6665(3) 0.111(3) Uani 1 1 d . . . . .
B04X B 0.7255(5) 0.3750(5) 0.6751(3) 0.104(3) Uani 1 1 d . . . . .
C04Y C 0.7868(8) 0.1347(6) 0.4948(3) 0.165(5) Uani 1 1 d . . . . .
B050 B 0.6459(6) 0.3458(6) 0.6572(4) 0.132(4) Uani 1 1 d . U . . .
C052 C 0.6861(9) 0.5892(7) 0.8622(3) 0.203(8) Uani 1 1 d . . . . .
H05A H 0.706856 0.623333 0.852895 0.243 Uiso 1 1 calc R . . . .
H05B H 0.722052 0.563430 0.871511 0.243 Uiso 1 1 calc R . . . .
C053 C 0.7315(8) 0.0479(6) 0.5099(3) 0.192(7) Uani 1 1 d . . . . .
H053 H 0.715567 0.009038 0.506665 0.231 Uiso 1 1 calc R . . . .
C054 C 1.3129(6) 0.0262(8) 0.7743(3) 0.213(8) Uani 1 1 d D . . . .
H05C H 1.320656 0.032087 0.753067 0.319 Uiso 1 1 calc GR . . . .
H05D H 1.326909 -0.013374 0.780450 0.319 Uiso 1 1 calc GR . . . .
H05E H 1.339155 0.054874 0.786691 0.319 Uiso 1 1 calc GR . . . .
C055 C 0.4348(8) 0.8084(5) 0.5095(4) 0.208(7) Uani 1 1 d . . . . .
H05F H 0.434834 0.826337 0.529445 0.312 Uiso 1 1 calc GR . . . .
H05G H 0.398232 0.825315 0.496077 0.312 Uiso 1 1 calc GR . . . .
H05H H 0.478137 0.815948 0.501237 0.312 Uiso 1 1 calc GR . . . .
B056 B 0.6629(6) 0.3162(3) 0.6208(3) 0.113(3) Uani 1 1 d . U . . .
C058 C 0.7639(10) 0.0750(6) 0.4891(3) 0.209(8) Uani 1 1 d . U . . .
C05A C 1.0305(6) 0.0528(6) 0.8656(3) 0.163(5) Uani 1 1 d . . . . .
H05I H 1.050551 0.070625 0.848408 0.245 Uiso 1 1 calc GR . . . .
H05J H 1.065811 0.045679 0.881826 0.245 Uiso 1 1 calc GR . . . .
H05K H 0.996505 0.079294 0.872689 0.245 Uiso 1 1 calc GR . . . .
C05B C 0.3438(8) 0.5168(6) 0.8506(4) 0.175(5) Uani 1 1 d . . . . .
H05L H 0.297778 0.510805 0.857596 0.210 Uiso 1 1 calc R . . . .
C05C C 0.3582(7) 0.7277(6) 0.5197(4) 0.200(7) Uani 1 1 d . . . . .
H05M H 0.355308 0.685050 0.520965 0.299 Uiso 1 1 calc GR . . . .
H05N H 0.324337 0.742054 0.504178 0.299 Uiso 1 1 calc GR . . . .
H05O H 0.349905 0.744964 0.539155 0.299 Uiso 1 1 calc GR . . . .
B05D B 0.7948(5) 0.2811(5) 0.6454(3) 0.121(4) Uani 1 1 d . . . . .
B05E B 0.7165(6) 0.2552(4) 0.6277(3) 0.121(3) Uani 1 1 d . U . . .
B05G B 0.7503(8) 0.3271(5) 0.6176(3) 0.132(4) Uani 1 1 d . . . . .
C05K C 1.2199(6) 0.0446(12) 0.8104(4) 0.261(12) Uani 1 1 d D . . . .
H05P H 1.246419 0.078048 0.818580 0.391 Uiso 1 1 calc GR . . . .
H05Q H 1.232058 0.009713 0.822418 0.391 Uiso 1 1 calc GR . . . .
H05R H 1.171748 0.052881 0.811212 0.391 Uiso 1 1 calc GR . . . .
C05M C 0.8200(10) 0.1695(6) 0.4748(3) 0.208(8) Uani 1 1 d . . . . .
H05S H 0.824375 0.155506 0.455026 0.250 Uiso 1 1 calc R . . . .
C05N C 0.3934(11) 0.4877(10) 0.8725(4) 0.238(9) Uani 1 1 d . . . . .
H05T H 0.379436 0.447204 0.875571 0.358 Uiso 1 1 calc GR . . . .
H05U H 0.395617 0.508687 0.891742 0.358 Uiso 1 1 calc GR . . . .
H05V H 0.438036 0.488052 0.864674 0.358 Uiso 1 1 calc GR . . . .
C05P C 0.2210(6) 0.5026(7) 0.4357(3) 0.169(5) Uani 1 1 d . U . . .
H05W H 0.238038 0.474878 0.421365 0.253 Uiso 1 1 calc GR . . . .
H05X H 0.201864 0.536767 0.424741 0.253 Uiso 1 1 calc GR . . . .
H05Y H 0.185947 0.483732 0.446471 0.253 Uiso 1 1 calc GR . . . .
C05Q C 0.3575(9) 0.5844(7) 0.8494(4) 0.203(7) Uani 1 1 d . . . . .
H05Z H 0.402400 0.592930 0.859135 0.305 Uiso 1 1 calc GR . . . .
H H 0.323313 0.605286 0.859817 0.305 Uiso 1 1 calc GR . . . .
HA H 0.355233 0.597131 0.828305 0.305 Uiso 1 1 calc GR . . . .
C05V C 0.5642(12) 0.6389(8) 0.8708(5) 0.237(9) Uani 1 1 d . U . . .
H05 H 0.575266 0.669181 0.856427 0.356 Uiso 1 1 calc GR . . . .
HB H 0.539798 0.656577 0.886695 0.356 Uiso 1 1 calc GR . . . .
HC H 0.535865 0.608982 0.860290 0.356 Uiso 1 1 calc GR . . . .
C6AA C 0.6202(15) 0.5565(10) 0.9047(4) 0.286(13) Uani 1 1 d . U . . .
H6AA H 0.615438 0.521640 0.891958 0.429 Uiso 1 1 calc GR . . . .
H6AB H 0.578343 0.563037 0.914358 0.429 Uiso 1 1 calc GR . . . .
H6AC H 0.657634 0.550902 0.920217 0.429 Uiso 1 1 calc GR . . . .
C7AA C 0.8790(10) 0.2614(8) 0.4623(5) 0.215(5) Uani 1 1 d . U . . .
O1 O 0.7865(7) 0.0501(5) 0.4644(2) 0.233(6) Uani 1 1 d . U . . .
C13 C 0.7678(13) -0.0134(9) 0.4592(6) 0.269(6) Uani 1 1 d D U . . .
H13A H 0.718404 -0.017477 0.454597 0.323 Uiso 1 1 calc R . . . .
H13B H 0.781667 -0.036993 0.477235 0.323 Uiso 1 1 calc R . . . .
C44 C 0.7738(17) -0.0964(15) 0.4273(8) 0.361(8) Uani 1 1 d D U . . .
H44A H 0.783835 -0.119844 0.445570 0.541 Uiso 1 1 calc GR . . . .
H44B H 0.792952 -0.115470 0.410315 0.541 Uiso 1 1 calc GR . . . .
H44C H 0.724758 -0.092925 0.423139 0.541 Uiso 1 1 calc GR . . . .
C59 C 0.8054(15) -0.0339(16) 0.4322(7) 0.358(8) Uani 1 1 d D U . . .
H59 H 0.801322 -0.007697 0.414140 0.430 Uiso 1 1 calc R . . . .
O5 O 0.8766(9) 0.2353(8) 0.4334(4) 0.271(4) Uani 1 1 d . U . . .
C22 C 0.9390(13) 0.2639(11) 0.4143(5) 0.275(5) Uani 1 1 d D U . . .
H22A H 0.927195 0.303723 0.406831 0.330 Uiso 1 1 calc R . . . .
H22B H 0.982133 0.265575 0.427051 0.330 Uiso 1 1 calc R . . . .
C52 C 0.8753(16) -0.0406(15) 0.4473(8) 0.362(8) Uani 1 1 d D U . . .
H52A H 0.902804 -0.006826 0.442426 0.542 Uiso 1 1 calc GR . . . .
H52B H 0.895803 -0.076430 0.440126 0.542 Uiso 1 1 calc GR . . . .
H52C H 0.873074 -0.042855 0.469106 0.542 Uiso 1 1 calc GR . . . .
C21 C 0.8719(9) 0.2043(11) 0.3760(4) 0.290(12) Uani 1 1 d D U . . .
H21A H 0.848103 0.190926 0.393079 0.435 Uiso 1 1 calc GR . . . .
H21B H 0.871058 0.173415 0.360715 0.435 Uiso 1 1 calc GR . . . .
H21C H 0.849695 0.239373 0.367245 0.435 Uiso 1 1 calc GR . . . .
C50 C 0.9437(10) 0.2185(8) 0.3865(6) 0.279(5) Uani 1 1 d D U . . .
H50 H 0.966995 0.237157 0.369931 0.334 Uiso 1 1 calc R . . . .
C71 C 0.9768(13) 0.1615(10) 0.3955(7) 0.380(18) Uani 1 1 d D U . . .
H71A H 1.004748 0.166530 0.414505 0.569 Uiso 1 1 calc GR . . . .
H71B H 1.005311 0.148805 0.379801 0.569 Uiso 1 1 calc GR . . . .
H71C H 0.942138 0.131896 0.398056 0.569 Uiso 1 1 calc GR . . . .


_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
Pd00 N007 2.011(5) . ?
Pd00 N00A 2.044(6) . ?
Pd00 N00C 2.000(5) . ?
Pd00 N00H 1.995(5) . ?
Pd02 N00I 2.045(6) . ?
Pd02 N00K 2.027(6) . ?
Pd02 N00O 1.987(6) . ?
Pd02 N010 2.019(6) . ?
F003 C01Q 1.337(8) . ?
F004 C027 1.370(8) . ?
F005 B04H 1.468(10) . ?
F006 C01I 1.339(8) . ?
N007 C019 1.333(8) . ?
N007 C02S 1.327(8) . ?
F008 C024 1.274(9) . ?
F009 B04I 1.439(11) . ?
N00A C01F 1.344(9) . ?
N00A C03I 1.298(10) . ?
F00B B04X 1.353(12) . ?
N00C C01X 1.350(8) . ?
N00C C02F 1.361(9) . ?
O00D C023 1.211(9) . ?
F00E B04W 1.424(10) . ?
O00F C02H 1.335(9) . ?
O00F C043 1.432(12) . ?
N00G C01P 1.375(8) . ?
N00G C023 1.379(9) . ?
N00H C02E 1.379(8) . ?
N00H C035 1.366(9) . ?
N00I C01Y 1.351(10) . ?
N00I C02Q 1.333(9) . ?
N00J C026 1.400(10) . ?
N00J C041 1.358(10) . ?
N00K C01J 1.319(10) . ?
N00K C03J 1.347(10) . ?
N00L C01H 1.337(10) . ?
N00L C02D 1.330(10) . ?
F00M B04P 1.457(9) . ?
O00N C03F 1.391(10) . ?
O00N C04F 1.462(11) . ?
N00O C02T 1.373(9) . ?
N00O C039 1.383(11) . ?
N00P C02X 1.368(11) . ?
N00P C03C 1.404(11) . ?
F00Q B049 1.331(13) . ?
O00R C021 1.211(10) . ?
N00S C028 1.352(11) . ?
N00S C02A 1.343(10) . ?
N00T C01U 1.368(9) . ?
N00T C01Z 1.308(9) . ?
N00U C021 1.414(11) . ?
N00U C02N 1.390(10) . ?
O00V C03L 1.333(11) . ?
O00V C03W 1.425(10) . ?
F00W B056 1.418(12) . ?
N00X C02O 1.410(10) . ?
N00X C034 1.347(11) . ?
F00Y B05E 1.416(14) . ?
N00Z C02C 1.364(10) . ?
N00Z C031 1.319(10) . ?
N010 C03G 1.352(9) . ?
N010 C03Q 1.315(10) . ?
N011 C01O 1.388(11) . ?
N011 C03Y 1.323(10) . ?
N012 C02M 1.393(10) . ?
N012 C03D 1.271(9) . ?
O013 C034 1.218(10) . ?
O014 C02W 1.352(10) . ?
O014 C04D 1.413(11) . ?
F015 B04Q 1.372(17) . ?
F016 B04Q 1.305(17) . ?
O017 C03V 1.212(10) . ?
N018 C02J 1.371(11) . ?
N018 C03R 1.296(10) . ?
C019 C02U 1.367(9) . ?
C01A C01E 1.422(12) . ?
C01A C02B 1.353(12) . ?
O01B C041 1.204(9) . ?
O01C C02X 1.206(10) . ?
F01D B04B 1.342(12) . ?
C01E C01H 1.437(11) . ?
C01E C02W 1.383(12) . ?
C01F C02N 1.393(10) . ?
N01G C036 1.404(9) . ?
N01G C044 1.309(12) . ?
C01H C01I 1.374(11) . ?
C01I C02C 1.382(11) . ?
C01J C026 1.346(10) . ?
F01K B04R 1.408(13) . ?
F01L B05D 1.396(10) . ?
N01M C02U 1.354(9) . ?
N01M C03V 1.403(10) . ?
F01N B050 1.372(13) . ?
C01O C01Q 1.386(10) . ?
C01O C038 1.381(11) . ?
C01P C02E 1.366(10) . ?
C01P C02V 1.403(10) . ?
C01Q C01U 1.348(10) . ?
N01R C037 1.334(10) . ?
N01R C04A 1.287(11) . ?
O01S C03O 1.364(11) . ?
O01S C04V 1.466(13) . ?
F01T B04Q 1.34(2) . ?
C01U C02R 1.439(10) . ?
O01V C042 1.318(12) . ?
O01V C052 1.538(14) . ?
F01W B049 1.310(14) . ?
C01X C036 1.370(9) . ?
C01Y C02Y 1.362(12) . ?
C01Z C023 1.469(10) . ?
C01Z C029 1.439(10) . ?
O020 C044 1.242(10) . ?
C021 C02D 1.461(12) . ?
N022 C047 1.393(11) . ?
N022 C04C 1.309(11) . ?
C024 C02M 1.403(10) . ?
C024 C037 1.395(11) . ?
C025 C02I 1.354(11) . ?
C025 C02S 1.374(10) . ?
C026 C03K 1.415(10) . ?
C027 C02A 1.362(12) . ?
C027 C02J 1.382(11) . ?
C028 C034 1.476(14) . ?
C028 C03H 1.441(14) . ?
C029 C02H 1.377(10) . ?
C02A C03B 1.467(11) . ?
C02B C02C 1.455(11) . ?
C02B C03F 1.462(12) . ?
C02D C033 1.457(12) . ?
C02F C03P 1.337(11) . ?
F02G B049 1.355(12) . ?
C02H C02R 1.380(12) . ?
C02I C02U 1.413(10) . ?
C02J C030 1.412(11) . ?
F02K B04Q 1.409(17) . ?
F02L B049 1.346(13) . ?
C02M C04E 1.391(12) . ?
C02N C045 1.382(11) . ?
C02O C02Q 1.360(11) . ?
C02O C03A 1.358(12) . ?
O02P C04C 1.287(11) . ?
C02R C03X 1.416(11) . ?
C02T C03C 1.383(11) . ?
C02V C02Z 1.402(10) . ?
C02W C033 1.336(12) . ?
C02X C031 1.493(13) . ?
C02Y C03A 1.375(13) . ?
C02Z C035 1.340(10) . ?
C030 C03O 1.416(13) . ?
C030 C03S 1.376(14) . ?
C031 C03Z 1.414(12) . ?
F032 B05G 1.405(12) . ?
C036 C03N 1.422(10) . ?
C037 C04Y 1.410(13) . ?
C038 C03L 1.443(12) . ?
C038 C03X 1.353(12) . ?
C039 C03U 1.312(12) . ?
C03B C03S 1.385(14) . ?
C03B C042 1.432(14) . ?
C03C C046 1.410(12) . ?
C03D C041 1.510(12) . ?
C03D C04L 1.389(15) . ?
C03E C03O 1.328(14) . ?
C03E C03R 1.421(12) . ?
C03F C03Z 1.297(13) . ?
C03G C047 1.343(11) . ?
C03H C042 1.314(16) . ?
C03I C03T 1.346(12) . ?
C03J C03M 1.382(13) . ?
C03K C03M 1.303(12) . ?
C03L C040 1.348(14) . ?
C03N C03P 1.387(12) . ?
C03Q C048 1.377(14) . ?
C03R C03V 1.512(13) . ?
C03T C045 1.393(13) . ?
C03U C046 1.345(13) . ?
C03W C04M 1.607(19) . ?
C03Y C040 1.387(13) . ?
C03Y C04C 1.473(14) . ?
C043 C04N 1.601(13) . ?
C044 C04A 1.489(13) . ?
C047 C04K 1.431(12) . ?
C048 C04K 1.315(14) . ?
C04A C053 1.372(14) . ?
B04B B04I 1.761(16) . ?
B04B B04R 1.845(15) . ?
B04B B04W 1.837(16) . ?
B04B B04X 1.829(16) . ?
B04B B05D 1.769(19) . ?
C04D C04T 1.497(16) . ?
C04E C05M 1.327(14) . ?
C04E C7AA 1.482(16) . ?
C04F C04U 1.510(16) . ?
B04H B04R 1.676(18) . ?
B04H B04W 1.746(14) . ?
B04H B050 1.681(19) . ?
B04H B056 1.769(15) . ?
B04H B05E 1.792(19) . ?
B04I B04P 1.740(14) . ?
B04I B04X 1.830(16) . ?
B04I B05D 1.733(15) . ?
B04I B05G 1.648(18) . ?
C04J C052 1.594(19) . ?
C04J C05V 1.65(3) . ?
C04J C6AA 1.50(3) . ?
C04L C7AA 1.24(2) . ?
C04M C054 1.595(16) . ?
C04M C05K 1.494(18) . ?
C04N C04S 1.418(14) . ?
C04N C05A 1.585(16) . ?
C04O C04T 1.500(18) . ?
B04P B04X 1.825(15) . ?
B04P B050 1.828(17) . ?
B04P B056 1.771(13) . ?
B04P B05G 1.675(17) . ?
B04R B04W 1.774(18) . ?
B04R B04X 1.824(14) . ?
B04R B050 1.741(19) . ?
C04T C05P 1.462(16) . ?
C04U C055 1.492(18) . ?
C04U C05C 1.436(18) . ?
C04V C05B 1.469(18) . ?
B04W B05D 1.753(14) . ?
B04W B05E 1.744(18) . ?
B04X B050 1.836(17) . ?
C04Y C058 1.456(16) . ?
C04Y C05M 1.399(15) . ?
B050 B056 1.82(2) . ?
C053 C058 1.327(15) . ?
B056 B05E 1.767(15) . ?
B056 B05G 1.772(19) . ?
C058 O1 1.348(15) . ?
C05B C05N 1.48(2) . ?
C05B C05Q 1.57(2) . ?
B05D B05E 1.784(18) . ?
B05D B05G 1.800(18) . ?
B05E B05G 1.846(14) . ?
C7AA O5 1.42(2) . ?
O1 C13 1.51(2) . ?
C13 C59 1.543(18) . ?
C44 C59 1.569(18) . ?
C59 C52 1.500(2) . ?
O5 C22 1.69(3) . ?
C22 C50 1.625(17) . ?
C21 C50 1.500(2) . ?
C50 C71 1.499(2) . ?

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
N007 Pd00 N00A 89.4(2) . . ?
N00C Pd00 N007 174.5(2) . . ?
N00C Pd00 N00A 87.4(2) . . ?
N00H Pd00 N007 90.3(2) . . ?
N00H Pd00 N00A 178.4(2) . . ?
N00H Pd00 N00C 93.1(2) . . ?
N00K Pd02 N00I 178.0(3) . . ?
N00O Pd02 N00I 91.1(3) . . ?
N00O Pd02 N00K 90.7(2) . . ?
N00O Pd02 N010 173.8(2) . . ?
N010 Pd02 N00I 91.7(3) . . ?
N010 Pd02 N00K 86.7(3) . . ?
C019 N007 Pd00 121.9(4) . . ?
C02S N007 Pd00 118.2(5) . . ?
C02S N007 C019 119.6(5) . . ?
C01F N00A Pd00 118.2(5) . . ?
C03I N00A Pd00 121.8(6) . . ?
C03I N00A C01F 120.0(7) . . ?
C01X N00C Pd00 120.0(4) . . ?
C01X N00C C02F 118.3(6) . . ?
C02F N00C Pd00 120.0(4) . . ?
C02H O00F C043 119.7(7) . . ?
C01P N00G C023 126.2(6) . . ?
C02E N00H Pd00 122.5(4) . . ?
C035 N00H Pd00 122.7(4) . . ?
C035 N00H C02E 114.8(6) . . ?
C01Y N00I Pd02 118.7(6) . . ?
C02Q N00I Pd02 122.0(5) . . ?
C02Q N00I C01Y 119.2(7) . . ?
C041 N00J C026 129.9(6) . . ?
C01J N00K Pd02 120.9(5) . . ?
C01J N00K C03J 118.8(7) . . ?
C03J N00K Pd02 119.9(6) . . ?
C02D N00L C01H 118.6(7) . . ?
C03F O00N C04F 117.8(8) . . ?
C02T N00O Pd02 123.5(5) . . ?
C02T N00O C039 116.9(7) . . ?
C039 N00O Pd02 119.0(6) . . ?
C02X N00P C03C 124.9(7) . . ?
C02A N00S C028 116.2(7) . . ?
C01Z N00T C01U 117.3(6) . . ?
C02N N00U C021 124.4(7) . . ?
C03L O00V C03W 119.9(8) . . ?
C034 N00X C02O 126.0(7) . . ?
C031 N00Z C02C 117.6(7) . . ?
C03G N010 Pd02 121.3(4) . . ?
C03Q N010 Pd02 118.6(5) . . ?
C03Q N010 C03G 119.8(6) . . ?
C03Y N011 C01O 114.5(7) . . ?
C03D N012 C02M 115.0(6) . . ?
C02W O014 C04D 120.2(8) . . ?
C03R N018 C02J 115.5(7) . . ?
N007 C019 C02U 122.7(6) . . ?
C02B C01A C01E 121.5(7) . . ?
C01A C01E C01H 119.5(7) . . ?
C02W C01E C01A 121.1(8) . . ?
C02W C01E C01H 119.4(8) . . ?
N00A C01F C02N 121.6(7) . . ?
C044 N01G C036 126.3(7) . . ?
N00L C01H C01E 121.6(8) . . ?
N00L C01H C01I 121.0(7) . . ?
C01I C01H C01E 117.3(7) . . ?
F006 C01I C01H 117.6(7) . . ?
F006 C01I C02C 118.2(7) . . ?
C01H C01I C02C 124.2(7) . . ?
N00K C01J C026 123.0(6) . . ?
C02U N01M C03V 129.2(6) . . ?
C01Q C01O N011 117.3(6) . . ?
C01Q C01O C038 120.7(8) . . ?
C038 C01O N011 122.0(7) . . ?
N00G C01P C02V 123.0(7) . . ?
C02E C01P N00G 118.7(6) . . ?
C02E C01P C02V 118.3(6) . . ?
F003 C01Q C01O 119.9(7) . . ?
F003 C01Q C01U 117.9(6) . . ?
C01U C01Q C01O 122.2(7) . . ?
C04A N01R C037 117.3(7) . . ?
C03O O01S C04V 120.8(9) . . ?
N00T C01U C02R 122.3(7) . . ?
C01Q C01U N00T 120.1(6) . . ?
C01Q C01U C02R 117.5(6) . . ?
C042 O01V C052 118.0(10) . . ?
N00C C01X C036 121.8(6) . . ?
N00I C01Y C02Y 120.3(8) . . ?
N00T C01Z C023 116.5(6) . . ?
N00T C01Z C029 124.0(7) . . ?
C029 C01Z C023 119.3(7) . . ?
O00R C021 N00U 123.4(8) . . ?
O00R C021 C02D 124.6(8) . . ?
N00U C021 C02D 112.0(8) . . ?
C04C N022 C047 130.4(7) . . ?
O00D C023 N00G 122.9(7) . . ?
O00D C023 C01Z 122.0(7) . . ?
N00G C023 C01Z 115.0(7) . . ?
F008 C024 C02M 119.2(7) . . ?
F008 C024 C037 118.1(7) . . ?
C037 C024 C02M 122.7(8) . . ?
C02I C025 C02S 120.7(6) . . ?
N00J C026 C03K 123.0(7) . . ?
C01J C026 N00J 118.3(6) . . ?
C01J C026 C03K 118.7(7) . . ?
F004 C027 C02J 116.8(7) . . ?
C02A C027 F004 117.3(7) . . ?
C02A C027 C02J 125.9(7) . . ?
N00S C028 C034 115.4(8) . . ?
N00S C028 C03H 121.5(10) . . ?
C03H C028 C034 122.8(9) . . ?
C02H C029 C01Z 118.7(7) . . ?
N00S C02A C027 120.5(7) . . ?
N00S C02A C03B 124.8(8) . . ?
C027 C02A C03B 114.6(8) . . ?
C01A C02B C02C 119.5(8) . . ?
C01A C02B C03F 126.3(8) . . ?
C02C C02B C03F 114.2(9) . . ?
N00Z C02C C01I 120.0(7) . . ?
N00Z C02C C02B 122.2(7) . . ?
C01I C02C C02B 117.8(8) . . ?
N00L C02D C021 119.3(8) . . ?
N00L C02D C033 121.6(8) . . ?
C033 C02D C021 119.0(8) . . ?
C01P C02E N00H 125.1(6) . . ?
C03P C02F N00C 123.7(7) . . ?
O00F C02H C029 126.5(8) . . ?
O00F C02H C02R 114.5(7) . . ?
C029 C02H C02R 119.0(7) . . ?
C025 C02I C02U 118.4(6) . . ?
N018 C02J C027 120.1(7) . . ?
N018 C02J C030 122.2(7) . . ?
C027 C02J C030 117.4(9) . . ?
N012 C02M C024 118.6(7) . . ?
N012 C02M C04E 124.1(7) . . ?
C04E C02M C024 117.2(8) . . ?
C01F C02N N00U 117.2(7) . . ?
C045 C02N N00U 125.7(7) . . ?
C045 C02N C01F 117.1(8) . . ?
C02Q C02O N00X 118.8(7) . . ?
C03A C02O N00X 122.7(7) . . ?
C03A C02O C02Q 118.3(8) . . ?
N00I C02Q C02O 122.6(7) . . ?
C02H C02R C01U 118.7(7) . . ?
C02H C02R C03X 122.2(7) . . ?
C03X C02R C01U 118.9(8) . . ?
N007 C02S C025 120.8(7) . . ?
N00O C02T C03C 121.2(7) . . ?
C019 C02U C02I 117.6(7) . . ?
N01M C02U C019 118.7(6) . . ?
N01M C02U C02I 123.7(6) . . ?
C01P C02V C02Z 116.7(7) . . ?
O014 C02W C01E 115.8(8) . . ?
C033 C02W O014 125.3(9) . . ?
C033 C02W C01E 118.9(8) . . ?
N00P C02X C031 113.5(7) . . ?
O01C C02X N00P 124.5(9) . . ?
O01C C02X C031 121.9(8) . . ?
C01Y C02Y C03A 119.7(8) . . ?
C035 C02Z C02V 121.9(7) . . ?
C02J C030 C03O 117.5(9) . . ?
C03S C030 C02J 120.9(9) . . ?
C03S C030 C03O 121.5(8) . . ?
N00Z C031 C02X 116.5(7) . . ?
N00Z C031 C03Z 125.3(9) . . ?
C03Z C031 C02X 118.1(8) . . ?
C02W C033 C02D 119.8(8) . . ?
N00X C034 C028 117.0(8) . . ?
O013 C034 N00X 123.3(9) . . ?
O013 C034 C028 119.6(9) . . ?
C02Z C035 N00H 123.1(6) . . ?
N01G C036 C03N 124.5(7) . . ?
C01X C036 N01G 116.8(6) . . ?
C01X C036 C03N 118.5(7) . . ?
N01R C037 C024 119.5(7) . . ?
N01R C037 C04Y 123.3(8) . . ?
C024 C037 C04Y 117.2(8) . . ?
C01O C038 C03L 118.9(9) . . ?
C03X C038 C01O 119.4(7) . . ?
C03X C038 C03L 121.7(8) . . ?
C03U C039 N00O 122.2(9) . . ?
C02O C03A C02Y 119.9(8) . . ?
C03S C03B C02A 121.3(8) . . ?
C03S C03B C042 122.9(9) . . ?
C042 C03B C02A 115.7(9) . . ?
N00P C03C C046 124.0(7) . . ?
C02T C03C N00P 116.9(7) . . ?
C02T C03C C046 119.0(8) . . ?
N012 C03D C041 115.0(7) . . ?
N012 C03D C04L 125.5(8) . . ?
C04L C03D C041 119.5(8) . . ?
C03O C03E C03R 115.9(9) . . ?
O00N C03F C02B 108.5(8) . . ?
C03Z C03F O00N 128.8(8) . . ?
C03Z C03F C02B 122.7(8) . . ?
C047 C03G N010 121.2(6) . . ?
C042 C03H C028 122.8(10) . . ?
N00A C03I C03T 122.5(8) . . ?
N00K C03J C03M 119.3(9) . . ?
C03M C03K C026 117.5(8) . . ?
O00V C03L C038 114.6(10) . . ?
O00V C03L C040 126.1(8) . . ?
C040 C03L C038 119.3(8) . . ?
C03K C03M C03J 122.5(8) . . ?
C03P C03N C036 118.8(7) . . ?
O01S C03O C030 115.7(10) . . ?
C03E C03O O01S 123.2(9) . . ?
C03E C03O C030 121.1(8) . . ?
C02F C03P C03N 118.8(7) . . ?
N010 C03Q C048 121.8(8) . . ?
N018 C03R C03E 127.7(9) . . ?
N018 C03R C03V 114.8(7) . . ?
C03E C03R C03V 117.3(8) . . ?
C030 C03S C03B 119.9(8) . . ?
C03I C03T C045 119.5(8) . . ?
C039 C03U C046 122.9(9) . . ?
O017 C03V N01M 123.9(8) . . ?
O017 C03V C03R 124.7(8) . . ?
N01M C03V C03R 111.2(7) . . ?
O00V C03W C04M 105.1(9) . . ?
C038 C03X C02R 120.7(7) . . ?
N011 C03Y C040 128.3(9) . . ?
N011 C03Y C04C 112.7(8) . . ?
C040 C03Y C04C 118.9(8) . . ?
C03F C03Z C031 118.0(9) . . ?
C03L C040 C03Y 116.3(8) . . ?
N00J C041 C03D 115.9(7) . . ?
O01B C041 N00J 123.5(8) . . ?
O01B C041 C03D 120.5(8) . . ?
O01V C042 C03B 112.7(11) . . ?
C03H C042 O01V 128.7(10) . . ?
C03H C042 C03B 118.5(10) . . ?
O00F C043 C04N 104.7(9) . . ?
N01G C044 C04A 116.7(8) . . ?
O020 C044 N01G 122.3(8) . . ?
O020 C044 C04A 120.7(9) . . ?
C02N C045 C03T 118.9(8) . . ?
C03U C046 C03C 117.7(9) . . ?
N022 C047 C04K 124.2(8) . . ?
C03G C047 N022 117.5(6) . . ?
C03G C047 C04K 117.9(8) . . ?
C04K C048 C03Q 119.3(7) . . ?
F00Q B049 F02G 112.4(10) . . ?
F00Q B049 F02L 103.7(9) . . ?
F01W B049 F00Q 114.7(11) . . ?
F01W B049 F02G 111.4(10) . . ?
F01W B049 F02L 108.6(10) . . ?
F02L B049 F02G 105.2(11) . . ?
N01R C04A C044 116.6(9) . . ?
N01R C04A C053 125.6(8) . . ?
C053 C04A C044 117.6(9) . . ?
F01D B04B B04I 125.7(8) . . ?
F01D B04B B04R 121.5(10) . . ?
F01D B04B B04W 123.7(8) . . ?
F01D B04B B04X 119.4(9) . . ?
F01D B04B B05D 124.9(9) . . ?
B04I B04B B04R 104.9(7) . . ?
B04I B04B B04W 103.6(8) . . ?
B04I B04B B04X 61.2(6) . . ?
B04I B04B B05D 58.8(6) . . ?
B04W B04B B04R 57.6(6) . . ?
B04X B04B B04R 59.5(6) . . ?
B04X B04B B04W 106.4(7) . . ?
B05D B04B B04R 104.5(8) . . ?
B05D B04B B04W 58.1(6) . . ?
B05D B04B B04X 109.0(8) . . ?
N022 C04C C03Y 116.9(9) . . ?
O02P C04C N022 122.8(9) . . ?
O02P C04C C03Y 120.1(8) . . ?
O014 C04D C04T 108.6(9) . . ?
C02M C04E C7AA 113.4(11) . . ?
C05M C04E C02M 121.5(8) . . ?
C05M C04E C7AA 125.0(12) . . ?
O00N C04F C04U 106.7(10) . . ?
F005 B04H B04R 122.4(9) . . ?
F005 B04H B04W 118.0(8) . . ?
F005 B04H B050 122.5(9) . . ?
F005 B04H B056 119.3(8) . . ?
F005 B04H B05E 115.9(10) . . ?
B04R B04H B04W 62.4(7) . . ?
B04R B04H B056 112.6(8) . . ?
B04R B04H B05E 110.7(7) . . ?
B04W B04H B056 108.4(7) . . ?
B04W B04H B05E 59.0(7) . . ?
B050 B04H B04R 62.5(8) . . ?
B050 B04H B04W 112.9(8) . . ?
B050 B04H B056 63.5(7) . . ?
B050 B04H B05E 112.1(7) . . ?
B056 B04H B05E 59.5(6) . . ?
F009 B04I B04B 120.9(9) . . ?
F009 B04I B04P 117.5(7) . . ?
F009 B04I B04X 117.2(8) . . ?
F009 B04I B05D 123.5(8) . . ?
F009 B04I B05G 119.2(9) . . ?
B04B B04I B04X 61.2(6) . . ?
B04P B04I B04B 110.9(7) . . ?
B04P B04I B04X 61.5(6) . . ?
B05D B04I B04B 60.8(7) . . ?
B05D B04I B04P 110.6(8) . . ?
B05D B04I B04X 110.6(7) . . ?
B05G B04I B04B 113.6(8) . . ?
B05G B04I B04P 59.2(7) . . ?
B05G B04I B04X 111.0(8) . . ?
B05G B04I B05D 64.3(8) . . ?
C052 C04J C05V 114.8(16) . . ?
C6AA C04J C052 108.2(17) . . ?
C6AA C04J C05V 111.7(17) . . ?
C048 C04K C047 119.9(9) . . ?
C7AA C04L C03D 121.4(12) . . ?
C054 C04M C03W 105.3(13) . . ?
C05K C04M C03W 111.9(13) . . ?
C05K C04M C054 113.7(9) . . ?
C04S C04N C043 113.1(9) . . ?
C04S C04N C05A 110.3(10) . . ?
C05A C04N C043 107.7(8) . . ?
F00M B04P B04I 118.6(7) . . ?
F00M B04P B04X 113.7(7) . . ?
F00M B04P B050 121.7(8) . . ?
F00M B04P B056 127.2(7) . . ?
F00M B04P B05G 123.8(9) . . ?
B04I B04P B04X 61.7(6) . . ?
B04I B04P B050 107.7(7) . . ?
B04I B04P B056 107.1(7) . . ?
B04X B04P B050 60.4(7) . . ?
B056 B04P B04X 110.3(7) . . ?
B056 B04P B050 60.6(7) . . ?
B05G B04P B04I 57.7(7) . . ?
B05G B04P B04X 110.0(7) . . ?
B05G B04P B050 109.9(7) . . ?
B05G B04P B056 61.8(7) . . ?
F015 B04Q F02K 103.0(11) . . ?
F016 B04Q F015 116.2(14) . . ?
F016 B04Q F01T 112.9(12) . . ?
F016 B04Q F02K 113.1(17) . . ?
F01T B04Q F015 108.4(16) . . ?
F01T B04Q F02K 101.9(13) . . ?
F01K B04R B04B 120.8(9) . . ?
F01K B04R B04H 122.2(7) . . ?
F01K B04R B04W 121.5(8) . . ?
F01K B04R B04X 119.9(9) . . ?
F01K B04R B050 120.8(9) . . ?
B04H B04R B04B 109.1(9) . . ?
B04H B04R B04W 60.7(7) . . ?
B04H B04R B04X 109.0(8) . . ?
B04H B04R B050 58.9(7) . . ?
B04W B04R B04B 61.0(6) . . ?
B04W B04R B04X 109.3(8) . . ?
B04X B04R B04B 59.8(6) . . ?
B050 B04R B04B 109.4(8) . . ?
B050 B04R B04W 108.7(9) . . ?
B050 B04R B04X 61.9(7) . . ?
C04D C04T C04O 108.5(11) . . ?
C05P C04T C04D 112.1(12) . . ?
C05P C04T C04O 107.7(10) . . ?
C055 C04U C04F 105.5(13) . . ?
C05C C04U C04F 113.9(11) . . ?
C05C C04U C055 114.3(12) . . ?
C05B C04V O01S 108.4(11) . . ?
F00E B04W B04B 123.5(8) . . ?
F00E B04W B04H 118.3(7) . . ?
F00E B04W B04R 117.9(8) . . ?
F00E B04W B05D 126.5(8) . . ?
F00E B04W B05E 121.4(9) . . ?
B04H B04W B04B 106.5(8) . . ?
B04H B04W B04R 56.9(7) . . ?
B04H B04W B05D 108.6(7) . . ?
B04R B04W B04B 61.4(7) . . ?
B05D B04W B04B 59.0(7) . . ?
B05D B04W B04R 108.3(7) . . ?
B05E B04W B04B 109.0(7) . . ?
B05E B04W B04H 61.8(7) . . ?
B05E B04W B04R 108.4(8) . . ?
B05E B04W B05D 61.3(7) . . ?
F00B B04X B04B 118.0(8) . . ?
F00B B04X B04I 120.6(8) . . ?
F00B B04X B04P 125.3(8) . . ?
F00B B04X B04R 126.5(9) . . ?
F00B B04X B050 129.1(9) . . ?
B04B B04X B050 106.0(8) . . ?
B04I B04X B04B 57.6(6) . . ?
B04I B04X B050 103.6(8) . . ?
B04P B04X B04B 104.2(8) . . ?
B04P B04X B04I 56.8(6) . . ?
B04P B04X B04R 103.5(8) . . ?
B04P B04X B050 59.9(7) . . ?
B04R B04X B04B 60.7(6) . . ?
B04R B04X B04I 103.0(8) . . ?
B04R B04X B050 56.8(7) . . ?
C037 C04Y C058 115.3(9) . . ?
C05M C04Y C037 119.0(10) . . ?
C05M C04Y C058 125.5(10) . . ?
F01N B050 B04H 122.3(9) . . ?
F01N B050 B04P 122.9(10) . . ?
F01N B050 B04R 123.1(11) . . ?
F01N B050 B04X 121.5(10) . . ?
F01N B050 B056 121.1(11) . . ?
B04H B050 B04P 105.9(8) . . ?
B04H B050 B04R 58.6(7) . . ?
B04H B050 B04X 108.2(8) . . ?
B04H B050 B056 60.6(7) . . ?
B04R B050 B04P 106.8(7) . . ?
B04R B050 B04X 61.3(6) . . ?
B04R B050 B056 107.3(8) . . ?
B04X B050 B04P 59.8(6) . . ?
B056 B050 B04P 58.1(6) . . ?
B056 B050 B04X 107.7(8) . . ?
O01V C052 C04J 100.1(11) . . ?
C058 C053 C04A 119.3(10) . . ?
F00W B056 B04H 115.0(8) . . ?
F00W B056 B04P 126.6(6) . . ?
F00W B056 B050 115.0(9) . . ?
F00W B056 B05E 122.1(8) . . ?
F00W B056 B05G 132.3(10) . . ?
B04H B056 B04P 104.6(8) . . ?
B04H B056 B050 55.9(8) . . ?
B04H B056 B05E 60.9(7) . . ?
B04H B056 B05G 107.6(7) . . ?
B04P B056 B050 61.2(7) . . ?
B05E B056 B04P 107.8(8) . . ?
B05E B056 B050 107.0(8) . . ?
B05E B056 B05G 62.9(7) . . ?
B05G B056 B04P 56.4(7) . . ?
B05G B056 B050 106.1(8) . . ?
C053 C058 C04Y 118.7(11) . . ?
C053 C058 O1 126.0(12) . . ?
O1 C058 C04Y 114.7(11) . . ?
C04V C05B C05N 111.6(12) . . ?
C04V C05B C05Q 109.9(13) . . ?
C05N C05B C05Q 110.9(16) . . ?
F01L B05D B04B 119.0(10) . . ?
F01L B05D B04I 120.6(8) . . ?
F01L B05D B04W 123.1(8) . . ?
F01L B05D B05E 123.3(10) . . ?
F01L B05D B05G 122.6(9) . . ?
B04B B05D B05E 110.3(7) . . ?
B04B B05D B05G 106.2(7) . . ?
B04I B05D B04B 60.4(7) . . ?
B04I B05D B04W 108.5(8) . . ?
B04I B05D B05E 106.7(7) . . ?
B04I B05D B05G 55.6(6) . . ?
B04W B05D B04B 62.9(7) . . ?
B04W B05D B05E 59.1(6) . . ?
B04W B05D B05G 107.6(7) . . ?
B05E B05D B05G 62.0(7) . . ?
F00Y B05E B04H 120.7(8) . . ?
F00Y B05E B04W 122.0(8) . . ?
F00Y B05E B056 118.7(10) . . ?
F00Y B05E B05D 126.0(10) . . ?
F00Y B05E B05G 126.0(9) . . ?
B04H B05E B05G 103.5(8) . . ?
B04W B05E B04H 59.2(7) . . ?
B04W B05E B056 108.6(9) . . ?
B04W B05E B05D 59.6(7) . . ?
B04W B05E B05G 106.1(8) . . ?
B056 B05E B04H 59.6(7) . . ?
B056 B05E B05D 107.9(7) . . ?
B056 B05E B05G 58.7(7) . . ?
B05D B05E B04H 105.3(9) . . ?
B05D B05E B05G 59.4(7) . . ?
F032 B05G B04I 125.2(10) . . ?
F032 B05G B04P 121.6(9) . . ?
F032 B05G B056 117.3(11) . . ?
F032 B05G B05D 122.7(10) . . ?
F032 B05G B05E 118.5(10) . . ?
B04I B05G B04P 63.1(7) . . ?
B04I B05G B056 111.2(8) . . ?
B04I B05G B05D 60.2(8) . . ?
B04I B05G B05E 107.6(8) . . ?
B04P B05G B056 61.7(7) . . ?
B04P B05G B05D 110.4(8) . . ?
B04P B05G B05E 108.5(8) . . ?
B056 B05G B05D 106.9(6) . . ?
B056 B05G B05E 58.4(6) . . ?
B05D B05G B05E 58.6(7) . . ?
C04E C05M C04Y 122.3(10) . . ?
C04L C7AA C04E 120.4(18) . . ?
C04L C7AA O5 131.4(15) . . ?
O5 C7AA C04E 108.2(14) . . ?
C058 O1 C13 116.0(13) . . ?
O1 C13 C59 107(2) . . ?
C13 C59 C44 100(2) . . ?
C13 C59 C52 100(3) . . ?
C44 C59 C52 108(3) . . ?
C7AA O5 C22 108.9(15) . . ?
C50 C22 O5 103.1(18) . . ?
C21 C50 C22 105.2(19) . . ?
C71 C50 C22 114(2) . . ?
C71 C50 C21 106.4(2) . . ?

