# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

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

data_Yamashita-R875-1
_database_code_depnum_ccdc_archive 'CCDC 1937108'
loop_
_audit_author_name
_audit_author_address
'Koji Yamamoto'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2019-08-01 deposited with the CCDC.	2019-08-12 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C116 H72 B2 F48 Pd2'
_chemical_formula_moiety         'C116 H72 B2 F48 Pd2'
_chemical_formula_weight         2612.19
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.726(6)
_cell_length_b                   15.716(8)
_cell_length_c                   17.246(8)
_cell_angle_alpha                110.283(7)
_cell_angle_beta                 93.222(4)
_cell_angle_gamma                107.949(5)
_cell_volume                     3026(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9471
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1302.00
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_T_max  0.996

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.626
_diffrn_reflns_number            24566
_diffrn_reflns_av_unetI/netI     0.1570
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         3.078
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             13299
_reflns_number_gt                6354
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0825
_refine_ls_wR_factor_ref         0.2197
_refine_ls_wR_factor_gt          0.1954
_refine_ls_number_restraints     155
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13299
_refine_ls_number_parameters     846
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0743P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.93
_refine_diff_density_min         -0.99
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.9988 1.0072
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 1.06447(3) 1.00708(3) 0.57300(3) 0.04181(17) Uani 1 1 d . . . . .
F1 F 0.1467(4) 0.5264(4) -0.0364(3) 0.0981(16) Uani 1 1 d . . . . .
F2 F 0.1593(10) 0.6612(6) 0.0340(4) 0.233(5) Uani 1 1 d . . . . .
F3 F 0.2976(5) 0.6369(7) -0.0108(4) 0.223(5) Uani 1 1 d . . . . .
F4 F 0.5318(3) 0.7282(3) 0.3312(3) 0.0997(16) Uani 1 1 d . . . . .
F5 F 0.5401(3) 0.5873(3) 0.2743(3) 0.0960(16) Uani 1 1 d . . . . .
F6 F 0.5858(3) 0.6863(3) 0.2132(3) 0.0997(16) Uani 1 1 d . . . . .
F7 F -0.3470(4) 0.3370(4) 0.2739(3) 0.137(3) Uani 1 1 d . . . . .
F8 F -0.3546(4) 0.2864(3) 0.1442(3) 0.0996(17) Uani 1 1 d . . . . .
F9 F -0.4208(4) 0.3899(4) 0.2003(5) 0.147(3) Uani 1 1 d . . . . .
F10 F -0.1872(4) 0.7310(3) 0.2856(5) 0.149(3) Uani 1 1 d . . . . .
F11 F -0.0352(5) 0.7542(3) 0.2361(4) 0.133(2) Uani 1 1 d . . . . .
F12 F -0.0426(6) 0.7679(3) 0.3520(4) 0.138(2) Uani 1 1 d . . . . .
F13 F -0.0280(3) 0.1940(2) -0.08331(19) 0.0529(9) Uani 1 1 d . . . . .
F14 F -0.1670(3) 0.1532(2) -0.02278(19) 0.0481(8) Uani 1 1 d . . . . .
F15 F -0.0702(3) 0.0611(2) -0.0624(2) 0.0568(10) Uani 1 1 d . . . . .
F16 F 0.2653(3) 0.1146(3) 0.1226(2) 0.0648(11) Uani 1 1 d . . . . .
F17 F 0.2061(3) 0.1403(3) 0.2396(3) 0.0769(13) Uani 1 1 d . . . . .
F18 F 0.3449(3) 0.2507(2) 0.2262(2) 0.0614(10) Uani 1 1 d . . . . .
F19 F 0.2457(7) 0.7796(3) 0.5178(3) 0.170(3) Uani 1 1 d . . . . .
F20 F 0.2196(7) 0.7374(4) 0.6191(3) 0.153(3) Uani 1 1 d . . . . .
F21 F 0.3723(7) 0.7424(4) 0.5687(6) 0.197(4) Uani 1 1 d . . . . .
F22 F 0.1431(8) 0.3011(4) 0.4651(4) 0.177(4) Uani 1 1 d . . . . .
F23 F 0.0731(11) 0.3903(6) 0.5719(5) 0.223(5) Uani 1 1 d . . . . .
F24A F 0.2070(9) 0.3921(7) 0.5652(7) 0.099(3) Uani 0.5 1 d . . P . .
F24B F -0.0047(9) 0.2988(7) 0.4666(7) 0.089(4) Uani 0.5 1 d . . P . .
C21 C 0.1953(4) 0.5312(3) 0.2101(3) 0.0293(11) Uani 1 1 d . . . . .
C22 C 0.1675(4) 0.5455(3) 0.1366(3) 0.0342(12) Uani 1 1 d . . . . .
C23 C 0.2512(5) 0.5938(4) 0.1014(3) 0.0387(13) Uani 1 1 d . . . . .
C24 C 0.3645(5) 0.6291(4) 0.1387(4) 0.0486(16) Uani 1 1 d . . . . .
H24 H 0.421280 0.661819 0.115002 0.058 Uiso 1 1 calc R U . . .
C25 C 0.3918(4) 0.6148(4) 0.2115(4) 0.0444(14) Uani 1 1 d . . . . .
C26 C 0.3082(4) 0.5670(4) 0.2458(4) 0.0415(14) Uani 1 1 d . . . . .
H26 H 0.329270 0.558514 0.295590 0.050 Uiso 1 1 calc R U . . .
C27 C 0.2172(8) 0.6031(5) 0.0221(5) 0.073(2) Uani 1 1 d . . . . .
C28 C 0.5120(5) 0.6540(5) 0.2560(6) 0.067(2) Uani 1 1 d . . . . .
C29 C -0.0192(4) 0.4879(3) 0.2354(3) 0.0290(11) Uani 1 1 d . . . . .
C30 C -0.1282(4) 0.4185(3) 0.2240(3) 0.0336(12) Uani 1 1 d . . . . .
H30 H -0.134960 0.354082 0.216351 0.040 Uiso 1 1 calc R U . . .
C31 C -0.2244(4) 0.4422(4) 0.2239(3) 0.0365(12) Uani 1 1 d . . . . .
C32 C -0.2200(4) 0.5348(4) 0.2375(3) 0.0377(13) Uani 1 1 d . . . . .
H32 H -0.286533 0.550205 0.237818 0.045 Uiso 1 1 calc R U . . .
C33 C -0.1150(4) 0.6055(4) 0.2509(3) 0.0356(12) Uani 1 1 d . . . . .
C34 C -0.0173(4) 0.5825(3) 0.2490(3) 0.0318(11) Uani 1 1 d . . . . .
H34 H 0.052739 0.631949 0.257056 0.038 Uiso 1 1 calc R U . . .
C35 C -0.3361(5) 0.3653(5) 0.2112(4) 0.0519(16) Uani 1 1 d . . . . .
C36 C -0.1047(5) 0.7077(5) 0.2706(5) 0.0544(17) Uani 1 1 d . . . . .
C37 C 0.0865(4) 0.3546(3) 0.1870(3) 0.0258(10) Uani 1 1 d . . . . .
C38 C 0.0146(4) 0.2988(3) 0.1091(3) 0.0278(11) Uani 1 1 d . . . . .
H38 H -0.037343 0.323390 0.090891 0.033 Uiso 1 1 calc R U . . .
C39 C 0.0161(4) 0.2084(3) 0.0569(3) 0.0292(11) Uani 1 1 d . . . . .
C40 C 0.0898(4) 0.1677(4) 0.0802(3) 0.0312(11) Uani 1 1 d . . . . .
H40 H 0.089618 0.105823 0.045211 0.037 Uiso 1 1 calc R U . . .
C41 C 0.1637(4) 0.2219(3) 0.1570(3) 0.0296(11) Uani 1 1 d . . . . .
C42 C 0.1629(4) 0.3128(3) 0.2088(3) 0.0265(10) Uani 1 1 d . . . . .
H42 H 0.215155 0.347905 0.260272 0.032 Uiso 1 1 calc R U . . .
C43 C -0.0621(4) 0.1546(3) -0.0272(3) 0.0343(12) Uani 1 1 d . . . . .
C44 C 0.2450(5) 0.1832(4) 0.1851(4) 0.0405(13) Uani 1 1 d . . . . .
C45 C 0.1309(5) 0.4914(4) 0.3449(3) 0.0395(13) Uani 1 1 d . . . . .
C46 C 0.1826(6) 0.5873(4) 0.4024(4) 0.0538(17) Uani 1 1 d . . . . .
H46 H 0.201635 0.637016 0.380859 0.065 Uiso 1 1 calc R U . . .
C47 C 0.2075(7) 0.6141(5) 0.4886(4) 0.072(2) Uani 1 1 d . . . . .
C48 C 0.1848(9) 0.5434(5) 0.5230(4) 0.099(3) Uani 1 1 d . . . . .
H48 H 0.203619 0.560259 0.581763 0.119 Uiso 1 1 calc R U . . .
C49 C 0.1344(7) 0.4487(5) 0.4687(4) 0.071(2) Uani 1 1 d . . . . .
C50 C 0.1077(5) 0.4230(4) 0.3819(3) 0.0455(15) Uani 1 1 d . . . . .
H50 H 0.072534 0.356443 0.346731 0.055 Uiso 1 1 calc R U . . .
C51 C 0.2656(13) 0.7178(6) 0.5471(5) 0.115(4) Uani 1 1 d . . . . .
C52 C 0.0956(17) 0.3613(9) 0.4989(6) 0.152(7) Uani 1 1 d . . . . .
C53 C 0.2553(6) 0.8551(5) 0.2496(5) 0.074(2) Uani 1 1 d D U . . .
H53 H 0.216570 0.804492 0.197232 0.089 Uiso 1 1 calc R U . . .
C54 C 0.2696(5) 0.9488(4) 0.2552(4) 0.0442(14) Uani 1 1 d D U . . .
H54 H 0.231655 0.963664 0.215413 0.053 Uiso 1 1 calc R U . . .
C55 C 0.3489(6) 1.0197(6) 0.3287(5) 0.082(2) Uani 1 1 d D U . . .
H55 H 0.365701 1.085608 0.336131 0.098 Uiso 1 1 calc R U . . .
C56 C 0.4039(7) 1.0019(6) 0.3904(5) 0.088(2) Uani 1 1 d D U . . .
H56 H 0.456525 1.052318 0.437526 0.106 Uiso 1 1 calc R U . . .
C57 C 0.3740(7) 0.8993(6) 0.3767(5) 0.089(2) Uani 1 1 d D U . . .
H57 H 0.414396 0.883127 0.414084 0.107 Uiso 1 1 calc R U . . .
C58 C 0.2922(6) 0.8255(5) 0.3139(5) 0.068(2) Uani 1 1 d D U . . .
H58 H 0.262563 0.761481 0.312386 0.081 Uiso 1 1 calc R U . . .
B1 B 0.0964(5) 0.4649(4) 0.2448(4) 0.0297(12) Uani 1 1 d . . . . .
C1A C 1.0201(6) 1.0104(5) 0.7086(4) 0.0353(16) Uani 0.75 1 d D . P A 1
H1A H 1.035327 1.078033 0.726562 0.042 Uiso 0.75 1 calc R U P A 1
C2A C 0.9426(10) 0.9533(12) 0.6385(8) 0.050(5) Uani 0.75 1 d D . P A 1
H2A H 0.923780 0.885211 0.620171 0.060 Uiso 0.75 1 calc R U P A 1
C3A C 0.8876(5) 0.9898(5) 0.5906(4) 0.0337(16) Uani 0.75 1 d D . P A 1
H3A H 0.892862 1.055462 0.616699 0.040 Uiso 0.75 1 calc R U P A 1
C4A C 0.8253(6) 0.9378(7) 0.5073(5) 0.0358(18) Uani 0.75 1 d D . P A 1
H4A H 0.819408 0.872166 0.479915 0.043 Uiso 0.75 1 calc R U P A 1
C5A C 0.7714(7) 0.9783(7) 0.4629(5) 0.037(2) Uani 0.75 1 d D . P A 1
H5A H 0.761966 1.038004 0.492969 0.044 Uiso 0.75 1 calc R U P A 1
C6A C 0.7322(5) 0.9335(5) 0.3770(5) 0.0377(17) Uani 0.75 1 d D . P A 1
H6A H 0.740645 0.873218 0.347805 0.045 Uiso 0.75 1 calc R U P A 1
C7A C 0.6789(12) 0.9738(10) 0.3293(7) 0.032(3) Uani 0.75 1 d D . P A 1
H7A H 0.680663 1.038358 0.355635 0.038 Uiso 0.75 1 calc R U P A 1
C8A C 0.6260(6) 0.9212(5) 0.2474(4) 0.0362(16) Uani 0.75 1 d D . P A 1
H8A H 0.630131 0.858395 0.222205 0.043 Uiso 0.75 1 calc R U P A 1
C9A C 1.0835(7) 0.9796(7) 0.7601(6) 0.034(2) Uani 0.75 1 d D . P A 1
C10A C 1.0884(7) 0.8856(5) 0.7340(6) 0.041(2) Uani 0.75 1 d D . P A 1
H10A H 1.051231 0.839090 0.679449 0.050 Uiso 0.75 1 calc R U P A 1
C11A C 1.1469(9) 0.8610(7) 0.7874(8) 0.062(3) Uani 0.75 1 d D . P A 1
H11A H 1.148387 0.797043 0.769502 0.074 Uiso 0.75 1 calc R U P A 1
C12A C 1.2041(11) 0.9283(10) 0.8676(8) 0.061(4) Uani 0.75 1 d D . P A 1
H12A H 1.243627 0.910631 0.904240 0.073 Uiso 0.75 1 calc R U P A 1
C13A C 1.2019(10) 1.0200(9) 0.8918(7) 0.053(3) Uani 0.75 1 d D . P A 1
H13A H 1.240415 1.066184 0.946127 0.063 Uiso 0.75 1 calc R U P A 1
C14A C 1.1449(8) 1.0476(6) 0.8395(7) 0.047(2) Uani 0.75 1 d D . P A 1
H14A H 1.147283 1.112622 0.857253 0.056 Uiso 0.75 1 calc R U P A 1
C15A C 0.5637(7) 0.9516(7) 0.1944(6) 0.0341(19) Uani 0.75 1 d D . P A 1
C16A C 0.5050(7) 0.8851(6) 0.1174(7) 0.045(2) Uani 0.75 1 d D . P A 1
H16A H 0.508280 0.821817 0.100207 0.054 Uiso 0.75 1 calc R U P A 1
C17A C 0.4415(15) 0.9046(10) 0.0634(10) 0.053(4) Uani 0.75 1 d D . P A 1
H17A H 0.401146 0.855813 0.010543 0.064 Uiso 0.75 1 calc R U P A 1
C18A C 0.4377(9) 0.9978(8) 0.0879(7) 0.048(3) Uani 0.75 1 d D . P A 1
H18A H 0.394450 1.012927 0.051345 0.057 Uiso 0.75 1 calc R U P A 1
C19A C 0.4987(7) 1.0712(5) 0.1679(6) 0.047(2) Uani 0.75 1 d D . P A 1
H19A H 0.496321 1.134829 0.185306 0.057 Uiso 0.75 1 calc R U P A 1
C20A C 0.5613(6) 1.0458(6) 0.2191(6) 0.039(2) Uani 0.75 1 d D . P A 1
H20A H 0.603411 1.093353 0.271915 0.047 Uiso 0.75 1 calc R U P A 1
C1B C 1.0089(14) 0.9167(14) 0.6654(11) 0.029(4) Uiso 0.25 1 d D . P A 2
H1B H 1.019789 0.865720 0.620914 0.034 Uiso 0.25 1 calc R U P A 2
C2B C 0.929(3) 0.950(2) 0.6413(14) 0.007(6) Uiso 0.25 1 d D . P A 2
H2B H 0.908119 0.993229 0.685659 0.008 Uiso 0.25 1 calc R U P A 2
C3B C 0.8751(18) 0.9272(17) 0.5599(13) 0.040(5) Uiso 0.25 1 d D . P A 2
H3B H 0.865835 0.864462 0.520535 0.048 Uiso 0.25 1 calc R U P A 2
C4B C 0.832(2) 0.9829(19) 0.5272(15) 0.048(9) Uiso 0.25 1 d D . P A 2
H4B H 0.846114 1.048995 0.560822 0.057 Uiso 0.25 1 calc R U P A 2
C5B C 0.769(2) 0.9422(16) 0.4462(13) 0.024(6) Uiso 0.25 1 d D . P A 2
H5B H 0.745154 0.873937 0.417438 0.029 Uiso 0.25 1 calc R U P A 2
C6B C 0.7400(16) 0.9955(15) 0.4052(12) 0.027(4) Uiso 0.25 1 d D . P A 2
H6B H 0.757407 1.062613 0.436875 0.033 Uiso 0.25 1 calc R U P A 2
C7B C 0.687(4) 0.959(3) 0.3207(18) 0.033(13) Uiso 0.25 1 d D . P A 2
H7B H 0.682294 0.896764 0.283299 0.040 Uiso 0.25 1 calc R U P A 2
C8B C 0.6408(15) 1.0145(15) 0.2926(11) 0.032(5) Uiso 0.25 1 d D . P A 2
H8B H 0.658630 1.079465 0.330988 0.038 Uiso 0.25 1 calc R U P A 2
C9B C 1.079(2) 0.944(2) 0.7443(13) 0.021(6) Uiso 0.25 1 d D . P A 2
C10B C 1.116(2) 0.878(2) 0.7661(16) 0.031(7) Uiso 0.25 1 d D . P A 2
H10B H 1.094297 0.812991 0.727916 0.037 Uiso 0.25 1 calc R U P A 2
C11B C 1.185(3) 0.909(2) 0.8432(19) 0.023(6) Uiso 0.25 1 d D . P A 2
H11B H 1.215270 0.865314 0.853991 0.028 Uiso 0.25 1 calc R U P A 2
C12B C 1.211(3) 1.001(2) 0.905(2) 0.034(8) Uiso 0.25 1 d D . P A 2
H12B H 1.249257 1.017134 0.960106 0.041 Uiso 0.25 1 calc R U P A 2
C13B C 1.180(2) 1.0680(18) 0.8829(16) 0.035(6) Uiso 0.25 1 d D . P A 2
H13B H 1.203641 1.133578 0.921172 0.042 Uiso 0.25 1 calc R U P A 2
C14B C 1.113(2) 1.040(2) 0.8046(17) 0.035(7) Uiso 0.25 1 d D . P A 2
H14B H 1.090207 1.086153 0.791829 0.042 Uiso 0.25 1 calc R U P A 2
C15B C 0.570(2) 0.989(3) 0.2142(14) 0.035(8) Uiso 0.25 1 d D . P A 2
C16B C 0.544(3) 0.892(2) 0.157(2) 0.081(13) Uiso 0.25 1 d D . P A 2
H16B H 0.567587 0.849161 0.174337 0.097 Uiso 0.25 1 calc R U P A 2
C17B C 0.486(4) 0.859(3) 0.075(2) 0.104(18) Uiso 0.25 1 d D . P A 2
H17B H 0.475773 0.796818 0.034443 0.125 Uiso 0.25 1 calc R U P A 2
C18B C 0.443(6) 0.924(3) 0.059(3) 0.057(16) Uiso 0.25 1 d D . P A 2
H18B H 0.391743 0.900868 0.007401 0.068 Uiso 0.25 1 calc R U P A 2
C19B C 0.471(3) 1.022(3) 0.112(2) 0.061(13) Uiso 0.25 1 d D . P A 2
H19B H 0.441510 1.063430 0.096137 0.073 Uiso 0.25 1 calc R U P A 2
C20B C 0.544(3) 1.056(2) 0.1894(18) 0.045(9) Uiso 0.25 1 d D . P A 2
H20B H 0.574562 1.122731 0.223724 0.054 Uiso 0.25 1 calc R U P A 2


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku, ????)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C5B 2.11(3) 2_776 ?
Pd1 C2A 2.109(14) . ?
Pd1 C5A 2.179(8) 2_776 ?
Pd1 C4A 2.223(7) 2_776 ?
Pd1 C3A 2.234(7) . ?
Pd1 C4B 2.25(3) 2_776 ?
Pd1 C2B 2.27(4) . ?
Pd1 C3B 2.31(2) . ?
Pd1 C1A 2.423(7) . ?
Pd1 C6A 2.452(7) 2_776 ?
Pd1 C1B 2.476(18) . ?
Pd1 C6B 2.510(19) 2_776 ?
F1 C27 1.290(8) . ?
F2 C27 1.311(10) . ?
F3 C27 1.260(9) . ?
F4 C28 1.355(9) . ?
F5 C28 1.331(7) . ?
F6 C28 1.314(8) . ?
F7 C35 1.304(7) . ?
F8 C35 1.313(7) . ?
F9 C35 1.278(7) . ?
F10 C36 1.228(7) . ?
F11 C36 1.277(7) . ?
F12 C36 1.409(8) . ?
F13 C43 1.343(6) . ?
F14 C43 1.335(6) . ?
F15 C43 1.350(5) . ?
F16 C44 1.336(6) . ?
F17 C44 1.366(6) . ?
F18 C44 1.338(6) . ?
F19 C51 1.319(10) . ?
F20 C51 1.381(12) . ?
F21 C51 1.286(14) . ?
F22 C52 1.271(12) . ?
F22 F24A 1.762(13) . ?
F23 C52 1.263(11) . ?
F23 F24A 1.706(13) . ?
F24A C52 1.602(19) . ?
F24B C52 1.293(19) . ?
C21 C26 1.387(7) . ?
C21 C22 1.407(7) . ?
C21 B1 1.653(8) . ?
C22 C23 1.405(7) . ?
C23 C24 1.398(8) . ?
C23 C27 1.481(9) . ?
C24 C25 1.394(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(8) . ?
C25 C28 1.506(8) . ?
C26 H26 0.9500 . ?
C29 C34 1.414(6) . ?
C29 C30 1.429(7) . ?
C29 B1 1.632(7) . ?
C30 C31 1.385(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.373(7) . ?
C31 C35 1.501(7) . ?
C32 C33 1.395(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.398(7) . ?
C33 C36 1.481(7) . ?
C34 H34 0.9500 . ?
C37 C38 1.401(6) . ?
C37 C42 1.429(6) . ?
C37 B1 1.632(7) . ?
C38 C39 1.400(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.399(7) . ?
C39 C43 1.509(7) . ?
C40 C41 1.395(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.401(6) . ?
C41 C44 1.488(7) . ?
C42 H42 0.9500 . ?
C45 C50 1.397(7) . ?
C45 C46 1.402(7) . ?
C45 B1 1.628(8) . ?
C46 C47 1.385(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.396(10) . ?
C47 C51 1.503(10) . ?
C48 C49 1.372(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.401(8) . ?
C49 C52 1.583(13) . ?
C50 H50 0.9500 . ?
C53 C54 1.394(7) . ?
C53 C58 1.448(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.431(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.394(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.466(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.364(8) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C1A C2A 1.344(12) . ?
C1A C9A 1.459(9) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.420(11) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.420(9) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.419(9) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.384(9) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.448(10) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.369(11) . ?
C7A H7A 0.9500 . ?
C8A C15A 1.464(9) . ?
C8A H8A 0.9500 . ?
C9A C14A 1.406(11) . ?
C9A C10A 1.410(9) . ?
C10A C11A 1.379(11) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.400(12) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.363(12) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.386(12) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.363(11) . ?
C15A C20A 1.403(10) . ?
C16A C17A 1.371(13) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.394(12) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.435(11) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.391(11) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
C1B C2B 1.376(18) . ?
C1B C9B 1.430(17) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.403(18) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.410(18) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.393(18) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.383(17) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.408(19) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.383(19) . ?
C7B H7B 0.9500 . ?
C8B C15B 1.436(17) . ?
C8B H8B 0.9500 . ?
C9B C14B 1.409(18) . ?
C9B C10B 1.411(18) . ?
C10B C11B 1.390(19) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.387(19) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.397(18) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.400(18) . ?
C13B H13B 0.9500 . ?
C14B H14B 0.9500 . ?
C15B C20B 1.381(17) . ?
C15B C16B 1.412(18) . ?
C16B C17B 1.387(18) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.404(19) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.402(19) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.418(18) . ?
C19B H19B 0.9500 . ?
C20B H20B 0.9500 . ?

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
C2A Pd1 C5A 149.0(4) . 2_776 ?
C2A Pd1 C4A 172.7(3) . 2_776 ?
C5A Pd1 C4A 37.6(2) 2_776 2_776 ?
C2A Pd1 C3A 38.0(3) . . ?
C5A Pd1 C3A 171.5(3) 2_776 . ?
C4A Pd1 C3A 135.0(3) 2_776 . ?
C2A Pd1 C4B 162.0(8) . 2_776 ?
C5A Pd1 C4B 33.6(6) 2_776 2_776 ?
C4A Pd1 C4B 16.6(6) 2_776 2_776 ?
C3A Pd1 C4B 137.9(6) . 2_776 ?
C5B Pd1 C2B 154.9(7) 2_776 . ?
C4B Pd1 C2B 161.5(9) 2_776 . ?
C5B Pd1 C3B 166.0(8) 2_776 . ?
C4B Pd1 C3B 129.7(8) 2_776 . ?
C2B Pd1 C3B 35.7(5) . . ?
C2A Pd1 C1A 33.6(3) . . ?
C5A Pd1 C1A 125.6(3) 2_776 . ?
C4A Pd1 C1A 152.2(3) 2_776 . ?
C3A Pd1 C1A 62.8(2) . . ?
C2A Pd1 C6A 124.2(3) . 2_776 ?
C5A Pd1 C6A 34.1(2) 2_776 2_776 ?
C4A Pd1 C6A 63.0(2) 2_776 2_776 ?
C3A Pd1 C6A 153.6(3) . 2_776 ?
C1A Pd1 C6A 93.5(2) . 2_776 ?
C5B Pd1 C1B 123.2(6) 2_776 . ?
C4B Pd1 C1B 142.5(7) 2_776 . ?
C2B Pd1 C1B 33.3(5) . . ?
C3B Pd1 C1B 63.1(6) . . ?
C5B Pd1 C6B 33.4(5) 2_776 2_776 ?
C2A Pd1 C6B 121.6(5) . 2_776 ?
C5A Pd1 C6B 28.4(5) 2_776 2_776 ?
C4A Pd1 C6B 65.4(5) 2_776 2_776 ?
C3A Pd1 C6B 159.5(5) . 2_776 ?
C4B Pd1 C6B 61.6(7) 2_776 2_776 ?
C2B Pd1 C6B 123.2(6) . 2_776 ?
C3B Pd1 C6B 147.1(7) . 2_776 ?
C1A Pd1 C6B 98.2(5) . 2_776 ?
C6A Pd1 C6B 20.7(5) 2_776 2_776 ?
C1B Pd1 C6B 90.2(6) . 2_776 ?
C52 F22 F24A 61.3(9) . . ?
C52 F23 F24A 63.2(10) . . ?
C52 F24A F23 44.8(5) . . ?
C52 F24A F22 44.1(5) . . ?
F23 F24A F22 83.3(6) . . ?
C26 C21 C22 117.0(5) . . ?
C26 C21 B1 122.9(5) . . ?
C22 C21 B1 119.8(4) . . ?
C23 C22 C21 121.0(5) . . ?
C24 C23 C22 120.8(5) . . ?
C24 C23 C27 120.7(6) . . ?
C22 C23 C27 118.4(6) . . ?
C25 C24 C23 118.1(5) . . ?
C25 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
C26 C25 C24 120.6(5) . . ?
C26 C25 C28 118.9(6) . . ?
C24 C25 C28 120.5(6) . . ?
C21 C26 C25 122.5(5) . . ?
C21 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
F3 C27 F1 107.2(7) . . ?
F3 C27 F2 105.7(7) . . ?
F1 C27 F2 100.1(9) . . ?
F3 C27 C23 114.7(8) . . ?
F1 C27 C23 116.6(6) . . ?
F2 C27 C23 111.1(6) . . ?
F6 C28 F5 106.9(6) . . ?
F6 C28 F4 106.0(6) . . ?
F5 C28 F4 104.7(7) . . ?
F6 C28 C25 114.1(7) . . ?
F5 C28 C25 111.6(6) . . ?
F4 C28 C25 112.8(6) . . ?
C34 C29 C30 114.8(4) . . ?
C34 C29 B1 121.6(4) . . ?
C30 C29 B1 123.1(4) . . ?
C31 C30 C29 122.1(5) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C32 C31 C30 121.8(5) . . ?
C32 C31 C35 119.1(5) . . ?
C30 C31 C35 119.0(5) . . ?
C31 C32 C33 118.1(5) . . ?
C31 C32 H32 120.9 . . ?
C33 C32 H32 120.9 . . ?
C32 C33 C34 120.9(5) . . ?
C32 C33 C36 120.4(5) . . ?
C34 C33 C36 118.6(5) . . ?
C33 C34 C29 122.2(5) . . ?
C33 C34 H34 118.9 . . ?
C29 C34 H34 118.9 . . ?
F9 C35 F7 106.3(6) . . ?
F9 C35 F8 103.4(6) . . ?
F7 C35 F8 105.5(6) . . ?
F9 C35 C31 114.5(6) . . ?
F7 C35 C31 112.8(5) . . ?
F8 C35 C31 113.4(5) . . ?
F10 C36 F11 117.1(6) . . ?
F10 C36 F12 93.1(6) . . ?
F11 C36 F12 92.7(6) . . ?
F10 C36 C33 118.7(5) . . ?
F11 C36 C33 116.9(6) . . ?
F12 C36 C33 111.2(5) . . ?
C38 C37 C42 114.8(4) . . ?
C38 C37 B1 124.0(4) . . ?
C42 C37 B1 120.7(4) . . ?
C39 C38 C37 122.8(4) . . ?
C39 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
C40 C39 C38 121.5(4) . . ?
C40 C39 C43 119.3(4) . . ?
C38 C39 C43 119.2(4) . . ?
C41 C40 C39 117.2(4) . . ?
C41 C40 H40 121.4 . . ?
C39 C40 H40 121.4 . . ?
C40 C41 C42 121.2(4) . . ?
C40 C41 C44 119.9(4) . . ?
C42 C41 C44 118.9(4) . . ?
C41 C42 C37 122.4(4) . . ?
C41 C42 H42 118.8 . . ?
C37 C42 H42 118.8 . . ?
F14 C43 F13 106.5(4) . . ?
F14 C43 F15 105.9(4) . . ?
F13 C43 F15 106.2(4) . . ?
F14 C43 C39 113.0(4) . . ?
F13 C43 C39 112.0(4) . . ?
F15 C43 C39 112.8(4) . . ?
F16 C44 F18 106.7(5) . . ?
F16 C44 F17 104.9(4) . . ?
F18 C44 F17 105.2(5) . . ?
F16 C44 C41 113.8(4) . . ?
F18 C44 C41 114.0(4) . . ?
F17 C44 C41 111.5(5) . . ?
C50 C45 C46 114.0(5) . . ?
C50 C45 B1 124.0(5) . . ?
C46 C45 B1 121.9(5) . . ?
C47 C46 C45 124.2(6) . . ?
C47 C46 H46 117.9 . . ?
C45 C46 H46 117.9 . . ?
C46 C47 C48 120.1(6) . . ?
C46 C47 C51 121.9(7) . . ?
C48 C47 C51 117.9(6) . . ?
C49 C48 C47 117.5(6) . . ?
C49 C48 H48 121.3 . . ?
C47 C48 H48 121.3 . . ?
C48 C49 C50 121.7(6) . . ?
C48 C49 C52 123.3(7) . . ?
C50 C49 C52 114.9(7) . . ?
C45 C50 C49 122.5(6) . . ?
C45 C50 H50 118.7 . . ?
C49 C50 H50 118.7 . . ?
F21 C51 F19 108.8(10) . . ?
F21 C51 F20 108.5(9) . . ?
F19 C51 F20 101.0(9) . . ?
F21 C51 C47 114.4(9) . . ?
F19 C51 C47 112.9(8) . . ?
F20 C51 C47 110.3(9) . . ?
F23 C52 F22 131.0(10) . . ?
F23 C52 F24B 93.3(16) . . ?
F22 C52 F24B 93.9(10) . . ?
F23 C52 C49 109.9(8) . . ?
F22 C52 C49 109.4(11) . . ?
F24B C52 C49 117.2(11) . . ?
F23 C52 F24A 72.0(9) . . ?
F22 C52 F24A 74.7(11) . . ?
F24B C52 F24A 144.8(10) . . ?
C49 C52 F24A 98.0(11) . . ?
C54 C53 C58 128.0(7) . . ?
C54 C53 H53 116.0 . . ?
C58 C53 H53 116.0 . . ?
C53 C54 C55 111.3(6) . . ?
C53 C54 H54 124.4 . . ?
C55 C54 H54 124.4 . . ?
C56 C55 C54 126.6(7) . . ?
C56 C55 H55 116.7 . . ?
C54 C55 H55 116.7 . . ?
C55 C56 C57 114.6(8) . . ?
C55 C56 H56 122.7 . . ?
C57 C56 H56 122.7 . . ?
C58 C57 C56 124.5(7) . . ?
C58 C57 H57 117.8 . . ?
C56 C57 H57 117.8 . . ?
C57 C58 C53 112.8(7) . . ?
C57 C58 H58 123.6 . . ?
C53 C58 H58 123.6 . . ?
C45 B1 C37 112.8(4) . . ?
C45 B1 C29 104.9(4) . . ?
C37 B1 C29 114.5(4) . . ?
C45 B1 C21 111.7(4) . . ?
C37 B1 C21 102.6(4) . . ?
C29 B1 C21 110.6(4) . . ?
C2A C1A C9A 127.0(9) . . ?
C2A C1A Pd1 60.2(7) . . ?
C9A C1A Pd1 120.6(5) . . ?
C2A C1A H1A 116.5 . . ?
C9A C1A H1A 116.5 . . ?
Pd1 C1A H1A 89.2 . . ?
C1A C2A C3A 123.3(13) . . ?
C1A C2A Pd1 86.2(7) . . ?
C3A C2A Pd1 75.8(6) . . ?
C1A C2A H2A 118.4 . . ?
C3A C2A H2A 118.4 . . ?
Pd1 C2A H2A 109.2 . . ?
C4A C3A C2A 126.3(9) . . ?
C4A C3A Pd1 103.1(5) . . ?
C2A C3A Pd1 66.2(6) . . ?
C4A C3A H3A 116.8 . . ?
C2A C3A H3A 116.8 . . ?
Pd1 C3A H3A 101.3 . . ?
C5A C4A C3A 123.6(9) . . ?
C5A C4A Pd1 69.5(4) . 2_776 ?
C3A C4A Pd1 105.1(5) . 2_776 ?
C5A C4A H4A 118.2 . . ?
C3A C4A H4A 118.2 . . ?
Pd1 C4A H4A 95.4 2_776 . ?
C6A C5A C4A 122.0(9) . . ?
C6A C5A Pd1 83.8(5) . 2_776 ?
C4A C5A Pd1 72.9(4) . 2_776 ?
C6A C5A H5A 119.0 . . ?
C4A C5A H5A 119.0 . . ?
Pd1 C5A H5A 114.5 2_776 . ?
C5A C6A C7A 123.5(9) . . ?
C5A C6A Pd1 62.0(4) . 2_776 ?
C7A C6A Pd1 123.4(7) . 2_776 ?
C5A C6A H6A 118.2 . . ?
C7A C6A H6A 118.2 . . ?
Pd1 C6A H6A 85.1 2_776 . ?
C8A C7A C6A 121.8(11) . . ?
C8A C7A H7A 119.1 . . ?
C6A C7A H7A 119.1 . . ?
C7A C8A C15A 126.8(8) . . ?
C7A C8A H8A 116.6 . . ?
C15A C8A H8A 116.6 . . ?
C14A C9A C10A 117.9(8) . . ?
C14A C9A C1A 118.5(10) . . ?
C10A C9A C1A 123.6(10) . . ?
C11A C10A C9A 120.2(8) . . ?
C11A C10A H10A 119.9 . . ?
C9A C10A H10A 119.9 . . ?
C10A C11A C12A 121.3(9) . . ?
C10A C11A H11A 119.4 . . ?
C12A C11A H11A 119.4 . . ?
C13A C12A C11A 118.5(11) . . ?
C13A C12A H12A 120.8 . . ?
C11A C12A H12A 120.8 . . ?
C12A C13A C14A 121.8(11) . . ?
C12A C13A H13A 119.1 . . ?
C14A C13A H13A 119.1 . . ?
C13A C14A C9A 120.2(9) . . ?
C13A C14A H14A 119.9 . . ?
C9A C14A H14A 119.9 . . ?
C16A C15A C20A 118.2(7) . . ?
C16A C15A C8A 118.5(9) . . ?
C20A C15A C8A 123.2(9) . . ?
C15A C16A C17A 123.7(8) . . ?
C15A C16A H16A 118.2 . . ?
C17A C16A H16A 118.2 . . ?
C16A C17A C18A 118.3(10) . . ?
C16A C17A H17A 120.8 . . ?
C18A C17A H17A 120.8 . . ?
C17A C18A C19A 120.6(9) . . ?
C17A C18A H18A 119.7 . . ?
C19A C18A H18A 119.7 . . ?
C20A C19A C18A 117.6(7) . . ?
C20A C19A H19A 121.2 . . ?
C18A C19A H19A 121.2 . . ?
C19A C20A C15A 121.5(7) . . ?
C19A C20A H20A 119.2 . . ?
C15A C20A H20A 119.2 . . ?
C2B C1B C9B 133(2) . . ?
C2B C1B Pd1 65.2(17) . . ?
C9B C1B Pd1 120.8(16) . . ?
C2B C1B H1B 113.7 . . ?
C9B C1B H1B 113.7 . . ?
Pd1 C1B H1B 83.3 . . ?
C1B C2B C3B 129(2) . . ?
C1B C2B Pd1 81.4(17) . . ?
C3B C2B Pd1 73.4(17) . . ?
C1B C2B H2B 115.7 . . ?
C3B C2B H2B 115.7 . . ?
Pd1 C2B H2B 120.1 . . ?
C2B C3B C4B 130(2) . . ?
C2B C3B Pd1 70.9(18) . . ?
C4B C3B Pd1 99.3(16) . . ?
C2B C3B H3B 114.8 . . ?
C4B C3B H3B 114.8 . . ?
Pd1 C3B H3B 101.3 . . ?
C5B C4B C3B 121(2) . . ?
C5B C4B H4B 119.6 . . ?
C3B C4B H4B 119.6 . . ?
Pd1 C4B H4B 102.7 2_776 . ?
C6B C5B C4B 124(2) . . ?
C6B C5B H5B 118.1 . . ?
C4B C5B H5B 118.1 . . ?
Pd1 C5B H5B 104.4 2_776 . ?
C5B C6B C7B 126(2) . . ?
C5B C6B H6B 117.1 . . ?
C7B C6B H6B 117.1 . . ?
Pd1 C6B H6B 97.3 2_776 . ?
C8B C7B C6B 120(2) . . ?
C8B C7B H7B 120.2 . . ?
C6B C7B H7B 120.2 . . ?
C7B C8B C15B 130(2) . . ?
C7B C8B H8B 115.2 . . ?
C15B C8B H8B 115.2 . . ?
C14B C9B C10B 116.6(19) . . ?
C14B C9B C1B 121(2) . . ?
C10B C9B C1B 122(2) . . ?
C11B C10B C9B 120(2) . . ?
C11B C10B H10B 119.9 . . ?
C9B C10B H10B 119.9 . . ?
C12B C11B C10B 123(3) . . ?
C12B C11B H11B 118.5 . . ?
C10B C11B H11B 118.5 . . ?
C11B C12B C13B 117(3) . . ?
C11B C12B H12B 121.5 . . ?
C13B C12B H12B 121.5 . . ?
C12B C13B C14B 121(3) . . ?
C12B C13B H13B 119.7 . . ?
C14B C13B H13B 119.7 . . ?
C13B C14B C9B 122(2) . . ?
C13B C14B H14B 119.0 . . ?
C9B C14B H14B 119.0 . . ?
C20B C15B C16B 120.6(18) . . ?
C20B C15B C8B 123(3) . . ?
C16B C15B C8B 115(3) . . ?
C17B C16B C15B 122(2) . . ?
C17B C16B H16B 118.8 . . ?
C15B C16B H16B 118.8 . . ?
C16B C17B C18B 115(2) . . ?
C16B C17B H17B 122.7 . . ?
C18B C17B H17B 122.7 . . ?
C19B C18B C17B 125(3) . . ?
C19B C18B H18B 117.6 . . ?
C17B C18B H18B 117.6 . . ?
C18B C19B C20B 118(2) . . ?
C18B C19B H19B 121.2 . . ?
C20B C19B H19B 121.2 . . ?
C15B C20B C19B 118(2) . . ?
C15B C20B H20B 120.8 . . ?
C19B C20B H20B 120.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C52 F23 F24A F22 -24.6(7) . . . . ?
C52 F22 F24A F23 24.9(8) . . . . ?
C26 C21 C22 C23 0.2(7) . . . . ?
B1 C21 C22 C23 -174.0(4) . . . . ?
C21 C22 C23 C24 -0.1(8) . . . . ?
C21 C22 C23 C27 177.5(5) . . . . ?
C22 C23 C24 C25 0.1(8) . . . . ?
C27 C23 C24 C25 -177.5(5) . . . . ?
C23 C24 C25 C26 -0.1(8) . . . . ?
C23 C24 C25 C28 -178.0(5) . . . . ?
C22 C21 C26 C25 -0.3(8) . . . . ?
B1 C21 C26 C25 173.8(5) . . . . ?
C24 C25 C26 C21 0.2(8) . . . . ?
C28 C25 C26 C21 178.1(5) . . . . ?
C24 C23 C27 F3 5.7(11) . . . . ?
C22 C23 C27 F3 -172.0(8) . . . . ?
C24 C23 C27 F1 132.2(7) . . . . ?
C22 C23 C27 F1 -45.4(10) . . . . ?
C24 C23 C27 F2 -114.1(9) . . . . ?
C22 C23 C27 F2 68.3(9) . . . . ?
C26 C25 C28 F6 171.4(6) . . . . ?
C24 C25 C28 F6 -10.7(9) . . . . ?
C26 C25 C28 F5 50.1(9) . . . . ?
C24 C25 C28 F5 -132.0(7) . . . . ?
C26 C25 C28 F4 -67.5(8) . . . . ?
C24 C25 C28 F4 110.4(7) . . . . ?
C34 C29 C30 C31 1.9(7) . . . . ?
B1 C29 C30 C31 174.0(5) . . . . ?
C29 C30 C31 C32 -2.2(8) . . . . ?
C29 C30 C31 C35 179.7(5) . . . . ?
C30 C31 C32 C33 0.6(8) . . . . ?
C35 C31 C32 C33 178.7(5) . . . . ?
C31 C32 C33 C34 1.1(8) . . . . ?
C31 C32 C33 C36 -176.6(6) . . . . ?
C32 C33 C34 C29 -1.4(8) . . . . ?
C36 C33 C34 C29 176.4(5) . . . . ?
C30 C29 C34 C33 -0.1(7) . . . . ?
B1 C29 C34 C33 -172.3(5) . . . . ?
C32 C31 C35 F9 11.3(9) . . . . ?
C30 C31 C35 F9 -170.7(6) . . . . ?
C32 C31 C35 F7 -110.5(7) . . . . ?
C30 C31 C35 F7 67.6(8) . . . . ?
C32 C31 C35 F8 129.7(6) . . . . ?
C30 C31 C35 F8 -52.3(8) . . . . ?
C32 C33 C36 F10 9.4(10) . . . . ?
C34 C33 C36 F10 -168.5(7) . . . . ?
C32 C33 C36 F11 -139.9(7) . . . . ?
C34 C33 C36 F11 42.3(9) . . . . ?
C32 C33 C36 F12 115.5(6) . . . . ?
C34 C33 C36 F12 -62.3(8) . . . . ?
C42 C37 C38 C39 0.9(7) . . . . ?
B1 C37 C38 C39 173.2(5) . . . . ?
C37 C38 C39 C40 0.5(7) . . . . ?
C37 C38 C39 C43 -178.2(4) . . . . ?
C38 C39 C40 C41 -1.3(7) . . . . ?
C43 C39 C40 C41 177.4(4) . . . . ?
C39 C40 C41 C42 0.6(7) . . . . ?
C39 C40 C41 C44 -179.4(5) . . . . ?
C40 C41 C42 C37 0.8(7) . . . . ?
C44 C41 C42 C37 -179.1(5) . . . . ?
C38 C37 C42 C41 -1.6(7) . . . . ?
B1 C37 C42 C41 -174.1(5) . . . . ?
C40 C39 C43 F14 135.0(5) . . . . ?
C38 C39 C43 F14 -46.2(6) . . . . ?
C40 C39 C43 F13 -104.7(5) . . . . ?
C38 C39 C43 F13 74.1(6) . . . . ?
C40 C39 C43 F15 15.0(7) . . . . ?
C38 C39 C43 F15 -166.2(5) . . . . ?
C40 C41 C44 F16 20.9(7) . . . . ?
C42 C41 C44 F16 -159.2(5) . . . . ?
C40 C41 C44 F18 143.6(5) . . . . ?
C42 C41 C44 F18 -36.5(7) . . . . ?
C40 C41 C44 F17 -97.5(6) . . . . ?
C42 C41 C44 F17 82.4(6) . . . . ?
C50 C45 C46 C47 -1.1(10) . . . . ?
B1 C45 C46 C47 176.0(6) . . . . ?
C45 C46 C47 C48 2.3(12) . . . . ?
C45 C46 C47 C51 178.5(9) . . . . ?
C46 C47 C48 C49 -2.1(13) . . . . ?
C51 C47 C48 C49 -178.4(10) . . . . ?
C47 C48 C49 C50 0.8(14) . . . . ?
C47 C48 C49 C52 -175.4(10) . . . . ?
C46 C45 C50 C49 -0.2(9) . . . . ?
B1 C45 C50 C49 -177.3(6) . . . . ?
C48 C49 C50 C45 0.3(12) . . . . ?
C52 C49 C50 C45 176.8(9) . . . . ?
C46 C47 C51 F21 -97.1(11) . . . . ?
C48 C47 C51 F21 79.2(13) . . . . ?
C46 C47 C51 F19 28.1(16) . . . . ?
C48 C47 C51 F19 -155.6(10) . . . . ?
C46 C47 C51 F20 140.3(8) . . . . ?
C48 C47 C51 F20 -43.4(13) . . . . ?
F24A F23 C52 F22 49(2) . . . . ?
F24A F23 C52 F24B 147.4(9) . . . . ?
F24A F23 C52 C49 -92.1(14) . . . . ?
F24A F22 C52 F23 -48(2) . . . . ?
F24A F22 C52 F24B -146.2(10) . . . . ?
F24A F22 C52 C49 93.2(13) . . . . ?
C48 C49 C52 F23 27(2) . . . . ?
C50 C49 C52 F23 -149.1(13) . . . . ?
C48 C49 C52 F22 -122.7(11) . . . . ?
C50 C49 C52 F22 60.8(16) . . . . ?
C48 C49 C52 F24B 132.2(11) . . . . ?
C50 C49 C52 F24B -44.3(14) . . . . ?
C48 C49 C52 F24A -46.3(13) . . . . ?
C50 C49 C52 F24A 137.3(8) . . . . ?
F22 F24A C52 F23 143.6(11) . . . . ?
F23 F24A C52 F22 -143.6(11) . . . . ?
F23 F24A C52 F24B -69(2) . . . . ?
F22 F24A C52 F24B 74.4(18) . . . . ?
F23 F24A C52 C49 108.4(7) . . . . ?
F22 F24A C52 C49 -108.0(10) . . . . ?
C58 C53 C54 C55 12.7(9) . . . . ?
C53 C54 C55 C56 -2.3(9) . . . . ?
C54 C55 C56 C57 -0.8(11) . . . . ?
C55 C56 C57 C58 -5.8(12) . . . . ?
C56 C57 C58 C53 13.9(12) . . . . ?
C54 C53 C58 C57 -18.5(11) . . . . ?
C50 C45 B1 C37 -26.6(7) . . . . ?
C46 C45 B1 C37 156.6(5) . . . . ?
C50 C45 B1 C29 98.7(6) . . . . ?
C46 C45 B1 C29 -78.1(7) . . . . ?
C50 C45 B1 C21 -141.5(5) . . . . ?
C46 C45 B1 C21 41.6(7) . . . . ?
C38 C37 B1 C45 150.5(5) . . . . ?
C42 C37 B1 C45 -37.7(6) . . . . ?
C38 C37 B1 C29 30.6(7) . . . . ?
C42 C37 B1 C29 -157.5(4) . . . . ?
C38 C37 B1 C21 -89.2(5) . . . . ?
C42 C37 B1 C21 82.6(5) . . . . ?
C34 C29 B1 C45 83.7(6) . . . . ?
C30 C29 B1 C45 -87.9(6) . . . . ?
C34 C29 B1 C37 -152.1(5) . . . . ?
C30 C29 B1 C37 36.3(7) . . . . ?
C34 C29 B1 C21 -36.8(6) . . . . ?
C30 C29 B1 C21 151.7(5) . . . . ?
C26 C21 B1 C45 29.1(6) . . . . ?
C22 C21 B1 C45 -157.0(4) . . . . ?
C26 C21 B1 C37 -91.9(5) . . . . ?
C22 C21 B1 C37 81.9(5) . . . . ?
C26 C21 B1 C29 145.5(5) . . . . ?
C22 C21 B1 C29 -40.7(6) . . . . ?
C9A C1A C2A C3A -177.8(9) . . . . ?
Pd1 C1A C2A C3A -70.2(11) . . . . ?
C9A C1A C2A Pd1 -107.6(9) . . . . ?
C1A C2A C3A C4A 164.6(9) . . . . ?
Pd1 C2A C3A C4A 89.0(8) . . . . ?
C1A C2A C3A Pd1 75.6(11) . . . . ?
C2A C3A C4A C5A 179.6(9) . . . . ?
Pd1 C3A C4A C5A -110.5(7) . . . . ?
C2A C3A C4A Pd1 -105.3(9) . . . 2_776 ?
Pd1 C3A C4A Pd1 -35.4(5) . . . 2_776 ?
C3A C4A C5A C6A 166.0(7) . . . . ?
Pd1 C4A C5A C6A 71.1(7) 2_776 . . . ?
C3A C4A C5A Pd1 94.9(7) . . . 2_776 ?
C4A C5A C6A C7A -178.7(10) . . . . ?
Pd1 C5A C6A C7A -113.3(9) 2_776 . . . ?
C4A C5A C6A Pd1 -65.4(7) . . . 2_776 ?
C5A C6A C7A C8A -169.9(10) . . . . ?
Pd1 C6A C7A C8A 113.8(12) 2_776 . . . ?
C6A C7A C8A C15A 176.1(9) . . . . ?
C2A C1A C9A C14A -168.0(10) . . . . ?
Pd1 C1A C9A C14A 118.1(7) . . . . ?
C2A C1A C9A C10A 13.2(14) . . . . ?
Pd1 C1A C9A C10A -60.7(10) . . . . ?
C14A C9A C10A C11A 3.5(12) . . . . ?
C1A C9A C10A C11A -177.7(8) . . . . ?
C9A C10A C11A C12A -1.2(13) . . . . ?
C10A C11A C12A C13A -0.6(16) . . . . ?
C11A C12A C13A C14A 0.0(18) . . . . ?
C12A C13A C14A C9A 2.5(17) . . . . ?
C10A C9A C14A C13A -4.2(13) . . . . ?
C1A C9A C14A C13A 177.0(9) . . . . ?
C7A C8A C15A C16A -172.2(11) . . . . ?
C7A C8A C15A C20A 7.8(15) . . . . ?
C20A C15A C16A C17A -1.6(17) . . . . ?
C8A C15A C16A C17A 178.4(13) . . . . ?
C15A C16A C17A C18A 1(2) . . . . ?
C16A C17A C18A C19A 0(2) . . . . ?
C17A C18A C19A C20A 0.3(15) . . . . ?
C18A C19A C20A C15A -1.1(12) . . . . ?
C16A C15A C20A C19A 1.7(12) . . . . ?
C8A C15A C20A C19A -178.3(7) . . . . ?
C9B C1B C2B C3B 171(3) . . . . ?
Pd1 C1B C2B C3B 61(3) . . . . ?
C9B C1B C2B Pd1 110(3) . . . . ?
C1B C2B C3B C4B -150(3) . . . . ?
Pd1 C2B C3B C4B -86(3) . . . . ?
C1B C2B C3B Pd1 -64(3) . . . . ?
C2B C3B C4B C5B -172(3) . . . . ?
Pd1 C3B C4B C5B 115(3) . . . . ?
C2B C3B C4B Pd1 119(3) . . . 2_776 ?
Pd1 C3B C4B Pd1 46.3(13) . . . 2_776 ?
C3B C4B C5B C6B -169(2) . . . . ?
Pd1 C4B C5B C6B -80(2) 2_776 . . . ?
C3B C4B C5B Pd1 -89(3) . . . 2_776 ?
C4B C5B C6B C7B 173(4) . . . . ?
Pd1 C5B C6B C7B 99(3) 2_776 . . . ?
C4B C5B C6B Pd1 74(2) . . . 2_776 ?
C5B C6B C7B C8B 166(3) . . . . ?
Pd1 C6B C7B C8B -127(4) 2_776 . . . ?
C6B C7B C8B C15B -171(3) . . . . ?
C2B C1B C9B C14B -29(4) . . . . ?
Pd1 C1B C9B C14B 54(3) . . . . ?
C2B C1B C9B C10B 151(3) . . . . ?
Pd1 C1B C9B C10B -126(2) . . . . ?
C14B C9B C10B C11B -1(5) . . . . ?
C1B C9B C10B C11B 179(3) . . . . ?
C9B C10B C11B C12B 6(6) . . . . ?
C10B C11B C12B C13B -9(6) . . . . ?
C11B C12B C13B C14B 7(5) . . . . ?
C12B C13B C14B C9B -2(5) . . . . ?
C10B C9B C14B C13B -1(4) . . . . ?
C1B C9B C14B C13B 179(2) . . . . ?
C7B C8B C15B C20B -170(4) . . . . ?
C7B C8B C15B C16B -1(5) . . . . ?
C20B C15B C16B C17B -4(6) . . . . ?
C8B C15B C16B C17B -174(4) . . . . ?
C15B C16B C17B C18B -7(8) . . . . ?
C16B C17B C18B C19B 11(10) . . . . ?
C17B C18B C19B C20B -2(10) . . . . ?
C16B C15B C20B C19B 13(6) . . . . ?
C8B C15B C20B C19B -178(3) . . . . ?
C18B C19B C20B C15B -10(7) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



# SQUEEZE RESULTS (Version = 150216)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 1.000 226 86 ' '
2 0.500 0.500 0.500 217 58 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.711
-2 1 0 3.219
-1 1 0 1.827
0 1 0 1.475
1 1 0 2.621
-3 2 0 4.950
-1 2 0 2.846
0 2 0 2.950
6 -4 1 9.971
0 -2 1 2.729
1 -2 1 2.765
-1 -1 1 2.502
0 -1 1 1.538
1 -1 1 2.081
-1 0 1 1.941
0 0 1 1.280
1 0 1 2.317
-3 1 1 4.895
-1 1 1 2.371
0 1 1 2.294
-1 3 1 4.736
-1 -1 2 2.989
0 -1 2 2.417
1 -1 2 2.934
-1 0 2 2.809
0 0 2 2.561
-3 0 3 5.831
2 -3 4 6.007
0 -1 4 4.761
2 -4 5 7.259
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The refinement using the SQUEEZE/PLATON procedure resulted in a total potential solvent
accessible void volume of 226 A^3 with electron count of 86
and 217 A^3 with electron count of 58, suggesting highly disordered 3 methylene chloride
(42electrons/molecules) were contained in a unit cell.
The cell contains 3 methylene chloride molecules  
which have been treated as a diffuse contribution to the overall scattering
without specific atom positions by SQUEEZE/PLATON.
)
TITL shelxl    P -1         R = 0.15
CELL   12.7260   15.7160   17.2460    110.28     93.22    107.95
SPGR P-1
# Solvent Accessible Volume =       442
# Electrons Found in S.A.V. =       144
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.391 0.295 0.027 !       7.53 eA-3
C102 0.754 0.651 0.063 !       7.22 eA-3
C103 0.499 0.476 0.040 !       4.44 eA-3
C104 0.391 0.448 0.403 !       4.39 eA-3
C105 0.310 0.376 0.025 !       3.57 eA-3
Q106 0.938 0.046 0.453 !       3.00 eA-3
Q107 0.829 0.700 0.192 !       2.87 eA-3
C108 0.593 0.531 0.037 !       2.87 eA-3
C109 0.467 0.475 0.419 !       2.53 eA-3
C110 0.418 0.298 0.484 !       2.47 eA-3
C111 0.469 0.412 0.434 !       2.25 eA-3
C112 0.515 0.580 0.465 !       2.19 eA-3
Q113 0.987 1.002 0.467 !       1.62 eA-3
Q114 0.172 0.290 0.458 !       1.22 eA-3
Q115 0.126 0.373 0.500 !       1.22 eA-3
Q116 0.889 0.984 0.369 !       1.19 eA-3
Q117 0.870 0.749 0.326 !       1.18 eA-3
Q118 0.674 0.289 0.181 !       1.11 eA-3
Q119 0.112 0.961 0.203 !       1.08 eA-3
Q120 0.233 0.938 0.255 !       1.06 eA-3
Q121 0.403 0.185 0.412 !       1.05 eA-3
Q122 0.990 0.988 0.405 !       1.01 eA-3
Q123 0.610 0.382 0.267 !       1.01 eA-3
Q124 0.877 0.425-0.007 !       1.01 eA-3
Q125 0.246 0.969 0.365 !       1.00 eA-3
Q126 0.956 0.749 0.362 !       0.98 eA-3
Q127 0.988 0.772 0.280 !       0.95 eA-3
Q128 0.810 0.099 0.121 !       0.93 eA-3
Q129 0.705 0.415 0.037 !       0.91 eA-3
Q130 0.815 0.661 0.482 !       0.90 eA-3
Q131 0.836 0.966 0.409 !       0.89 eA-3
Q132 0.282 0.846 0.293 !       0.86 eA-3
Q133 0.251 0.130 0.159 !       0.86 eA-3
Q134 0.720 0.327 0.001 !       0.85 eA-3
Q135 0.268 0.812 0.349 !       0.84 eA-3
Q136 0.982 0.664 0.466 !       0.84 eA-3
Q137 0.994 0.950 0.394 !       0.82 eA-3
Q138 0.565 0.344 0.168 !       0.82 eA-3
Q139 0.548 0.259 0.502 !       0.81 eA-3
Q140 0.188 0.329 0.186 !       0.79 eA-3
Q141 0.324 0.829 0.331 !       0.78 eA-3
Q142 0.010 0.344 0.482 !       0.78 eA-3
Q143 0.450 0.124 0.437 !       0.77 eA-3
Q144 0.184 0.609 0.392 !       0.75 eA-3
C145 0.570 0.484 0.437 !       0.75 eA-3
Q146 0.466 0.904 0.091 !       0.75 eA-3
Q147 0.907 0.910 0.371 !       0.74 eA-3
Q148 0.906 0.940 0.484 !       0.74 eA-3
Q149 0.988 0.751 0.236 !       0.72 eA-3
Q150 0.295 0.628 0.470 !       0.72 eA-3
Q151 0.063 0.472 0.248 !       0.72 eA-3
Q152 0.841 0.969 0.471 !       0.72 eA-3
Q153 0.496 0.047 0.127 !       0.71 eA-3
Q154 0.451 0.925 0.032 !       0.71 eA-3
Q155 0.772 0.700 0.282 !       0.70 eA-3
Q156 0.936 0.282 0.436 !       0.70 eA-3
Q157 0.667 0.022 0.295 !       0.70 eA-3
Q158 0.798 0.231 0.481 !       0.70 eA-3
Q159 0.999 0.487 0.246 !       0.69 eA-3
Q160 0.826 0.657 0.116 !       0.69 eA-3
Q161 0.078 0.530 0.110 !       0.68 eA-3
Q162 0.940 0.595 0.244 !       0.68 eA-3
Q163 0.091 0.012 0.500 !       0.67 eA-3
Q164 0.580 0.048 0.220 !       0.67 eA-3
Q165 0.588 0.959 0.170 !       0.67 eA-3
Q166 0.670 0.197 0.457 !       0.66 eA-3
Q167 0.283 0.620 0.117 !       0.66 eA-3
Q168 0.529 0.420 0.109 !       0.66 eA-3
Q169 0.113 0.675 0.029 !       0.65 eA-3
Q170 0.799 0.022 0.298 !       0.65 eA-3
Q171 0.424 0.481 0.076 !       0.64 eA-3
Q172 0.987 0.187-0.006 !       0.64 eA-3
Q173 0.688 0.249 0.395 !       0.64 eA-3
Q174 0.591 0.986 0.204 !       0.64 eA-3
Q175 0.250 0.706 0.046 !       0.63 eA-3
Q176 0.075 0.410 0.376 !       0.62 eA-3
Q177 0.578 0.716 0.216 !       0.62 eA-3
Q178 0.467 0.021 0.455 !       0.62 eA-3
Q179 0.028 0.108 0.386 !       0.62 eA-3
Q180 0.731 0.980 0.422 !       0.61 eA-3
Q181 1.000 0.307 0.089 !       0.60 eA-3
Q182 0.607 0.558 0.436 !       0.60 eA-3
Q183 0.958 0.032 0.354 !       0.60 eA-3
Q184 0.840 0.593 0.438 !       0.59 eA-3
Q185 0.541 0.874 0.119 !       0.59 eA-3
Q186 0.825 0.425 0.489 !       0.59 eA-3
Q187 0.581 0.719 0.448 !       0.58 eA-3
Q188 0.778 0.454 0.040 !       0.58 eA-3
Q189 0.589 0.252 0.378 !       0.58 eA-3
Q190 0.327 0.378 0.355 !       0.58 eA-3
Q191 0.872 0.484 0.035 !       0.58 eA-3
Q192 0.365 0.608 0.149 !       0.58 eA-3
Q193 0.656 0.350 0.238 !       0.58 eA-3
Q194 0.113 0.968 0.405 !       0.57 eA-3
Q195 0.704 0.976 0.310 !       0.56 eA-3
Q196 0.031 1.004 0.291 !       0.56 eA-3
Q197 0.844 0.976 0.296 !       0.56 eA-3
Q198 0.748 0.940 0.404 !       0.56 eA-3
Q199 0.654 0.290 0.329 !       0.55 eA-3
)
;


#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_140227
_database_code_depnum_ccdc_archive 'CCDC 1937109'
loop_
_audit_author_name
_audit_author_address
'Koji Yamamoto'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2019-08-01 deposited with the CCDC.	2019-08-12 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C158 H152 B2 F48 Pd7'
_chemical_formula_moiety         'C158 H152 B2 F48 Pd7'
_chemical_formula_weight         3729.28
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.4141(5)
_cell_length_b                   12.8906(5)
_cell_length_c                   25.8186(12)
_cell_angle_alpha                77.2397(11)
_cell_angle_beta                 75.0973(11)
_cell_angle_gamma                81.3244(9)
_cell_volume                     3874.6(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    15183
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.45
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1864.00
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_T_max  0.982

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            30657
_diffrn_reflns_av_unetI/netI     0.1113
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         3.028
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             14972
_reflns_number_gt                6874
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1524
_refine_ls_R_factor_gt           0.0668
_refine_ls_wR_factor_ref         0.1953
_refine_ls_wR_factor_gt          0.1553
_refine_ls_number_restraints     42
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         14972
_refine_ls_number_parameters     1014
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0847P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.09
_refine_diff_density_min         -1.48
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pd Pd -0.9988 1.0072
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.53993(6) 0.41763(5) 0.81025(3) 0.0356(2) Uani 1 1 d . . . . .
Pd2 Pd 0.52478(5) 0.44549(4) 0.70536(3) 0.02670(17) Uani 1 1 d . . . . .
Pd3 Pd 0.51336(5) 0.47130(4) 0.60269(3) 0.02525(17) Uani 1 1 d . . . . .
Pd4 Pd 0.500000 0.500000 0.500000 0.0249(2) Uani 1 2 d S . P . .
C1 C 0.4102(8) 0.2074(6) 0.8523(4) 0.041(2) Uani 1 1 d . . . . .
C1A C 0.5143(8) 0.1696(6) 0.8122(4) 0.051(3) Uani 1 1 d . . . . .
H1A H 0.509626 0.203620 0.774854 0.061 Uiso 1 1 calc R U . . .
H1B H 0.581083 0.189173 0.819924 0.061 Uiso 1 1 calc R U . . .
H1C H 0.519095 0.091824 0.816125 0.061 Uiso 1 1 calc R U . . .
C1B C 0.3044(8) 0.1711(6) 0.8435(4) 0.050(3) Uani 1 1 d . . . . .
H1D H 0.238310 0.196036 0.869564 0.060 Uiso 1 1 calc R U . . .
H1E H 0.296551 0.201303 0.806201 0.060 Uiso 1 1 calc R U . . .
H1F H 0.311061 0.092892 0.849236 0.060 Uiso 1 1 calc R U . . .
C2 C 0.4193(10) 0.1533(7) 0.9105(4) 0.054(3) Uani 1 1 d . . . . .
H2A H 0.343419 0.154741 0.935021 0.065 Uiso 1 1 calc R U . . .
H2B H 0.448857 0.077460 0.910776 0.065 Uiso 1 1 calc R U . . .
C3 C 0.4928(10) 0.2051(7) 0.9322(4) 0.062(3) Uani 1 1 d . . . . .
H3A H 0.567999 0.206647 0.907103 0.074 Uiso 1 1 calc R U . . .
H3B H 0.501114 0.163028 0.968187 0.074 Uiso 1 1 calc R U . . .
C4 C 0.4442(9) 0.3176(7) 0.9379(4) 0.048(3) Uani 1 1 d . . . . .
H4A H 0.501069 0.355061 0.945304 0.058 Uiso 1 1 calc R U . . .
H4B H 0.379067 0.314883 0.969619 0.058 Uiso 1 1 calc R U . . .
C5 C 0.4074(7) 0.3806(7) 0.8875(4) 0.035(2) Uani 1 1 d . . . . .
C5A C 0.3548(8) 0.4920(7) 0.8949(4) 0.050(3) Uani 1 1 d . . . . .
H5A H 0.373920 0.509417 0.926376 0.060 Uiso 1 1 calc R U . . .
H5B H 0.383349 0.543915 0.862026 0.060 Uiso 1 1 calc R U . . .
H5C H 0.273230 0.494793 0.901249 0.060 Uiso 1 1 calc R U . . .
C6 C 0.3962(7) 0.3317(6) 0.8463(4) 0.032(2) Uani 1 1 d . . . . .
C7 C 0.3728(6) 0.3998(6) 0.7977(4) 0.032(2) Uani 1 1 d . . . . .
H7 H 0.355657 0.473344 0.799805 0.038 Uiso 1 1 calc R U . . .
C8 C 0.3711(6) 0.3752(6) 0.7465(3) 0.0288(19) Uani 1 1 d . . . . .
H8 H 0.388338 0.302367 0.743031 0.035 Uiso 1 1 calc R U . . .
C9 C 0.3465(6) 0.4479(6) 0.7011(3) 0.0286(19) Uani 1 1 d . . . . .
C9A C 0.2928(7) 0.5621(5) 0.7051(3) 0.0303(19) Uani 1 1 d . . . . .
H9A H 0.282303 0.600247 0.669167 0.036 Uiso 1 1 calc R U . . .
H9B H 0.220044 0.559319 0.731307 0.036 Uiso 1 1 calc R U . . .
H9C H 0.341883 0.599598 0.717344 0.036 Uiso 1 1 calc R U . . .
C10 C 0.3558(6) 0.4121(6) 0.6512(3) 0.0243(18) Uani 1 1 d . . . . .
H10 H 0.376732 0.338120 0.651058 0.029 Uiso 1 1 calc R U . . .
C11 C 0.3364(6) 0.4775(6) 0.6023(3) 0.0263(18) Uani 1 1 d . . . . .
H11 H 0.317631 0.551858 0.602058 0.032 Uiso 1 1 calc R U . . .
C12 C 0.3428(6) 0.4405(6) 0.5526(3) 0.0261(18) Uani 1 1 d . . . . .
H12 H 0.364260 0.366700 0.552155 0.031 Uiso 1 1 calc R U . . .
C13 C 0.3192(6) 0.5067(6) 0.5048(3) 0.0252(18) Uani 1 1 d . . . . .
C13A C 0.2613(7) 0.6190(6) 0.5032(4) 0.037(2) Uani 1 1 d . . . . .
H13A H 0.253465 0.650179 0.466023 0.044 Uiso 1 1 calc R U . . .
H13B H 0.186968 0.616763 0.528153 0.044 Uiso 1 1 calc R U . . .
H13C H 0.305968 0.662677 0.514545 0.044 Uiso 1 1 calc R U . . .
C14 C 0.3384(6) 0.4589(6) 0.4567(4) 0.0281(19) Uani 1 1 d . . . . .
H14 H 0.371399 0.387138 0.458493 0.034 Uiso 1 1 calc R U . . .
C15 C 0.3103(6) 0.5142(6) 0.4075(3) 0.0295(19) Uani 1 1 d . . . . .
H15 H 0.273752 0.584697 0.406427 0.035 Uiso 1 1 calc R U . . .
C16 C 0.3343(6) 0.4690(6) 0.3588(3) 0.0269(18) Uani 1 1 d . . . . .
H16 H 0.372073 0.399010 0.359852 0.032 Uiso 1 1 calc R U . . .
C17 C 0.6949(6) 0.4779(6) 0.6896(3) 0.0296(19) Uani 1 1 d . . . . .
H17 H 0.735342 0.409193 0.689373 0.036 Uiso 1 1 calc R U . . .
C18 C 0.6694(7) 0.5174(6) 0.7400(4) 0.036(2) Uani 1 1 d . . . . .
C18A C 0.6253(7) 0.6339(6) 0.7413(4) 0.038(2) Uani 1 1 d . . . . .
H18A H 0.601722 0.666725 0.707461 0.046 Uiso 1 1 calc R U . . .
H18B H 0.561253 0.637531 0.772544 0.046 Uiso 1 1 calc R U . . .
H18C H 0.684654 0.672300 0.744850 0.046 Uiso 1 1 calc R U . . .
C19 C 0.7098(7) 0.4502(7) 0.7849(4) 0.037(2) Uani 1 1 d . . . . .
H19 H 0.762438 0.390848 0.777017 0.044 Uiso 1 1 calc R U . . .
C20 C 0.6787(7) 0.4644(6) 0.8383(3) 0.0301(19) Uani 1 1 d . . . . .
H20 H 0.627121 0.523248 0.847939 0.036 Uiso 1 1 calc R U . . .
C21 C 0.7249(7) 0.3891(6) 0.8796(4) 0.033(2) Uani 1 1 d . . . . .
H21 H 0.759294 0.323257 0.869508 0.040 Uiso 1 1 calc R U . . .
C22 C 0.7261(7) 0.3989(6) 0.9294(4) 0.034(2) Uani 1 1 d . . . . .
C22A C 0.6763(9) 0.4977(7) 0.9540(4) 0.055(3) Uani 1 1 d . . . . .
H22A H 0.687244 0.486308 0.991155 0.066 Uiso 1 1 calc R U . . .
H22B H 0.713689 0.559795 0.931587 0.066 Uiso 1 1 calc R U . . .
H22C H 0.596030 0.510374 0.954976 0.066 Uiso 1 1 calc R U . . .
C23 C 0.7888(7) 0.3147(6) 0.9620(4) 0.034(2) Uani 1 1 d . . . . .
H23 H 0.813101 0.250601 0.948096 0.041 Uiso 1 1 calc R U . . .
C24 C 0.8155(7) 0.3168(7) 1.0081(4) 0.043(2) Uani 1 1 d . . . . .
H24 H 0.788953 0.378135 1.024175 0.051 Uiso 1 1 calc R U . . .
C25 C 0.8849(9) 0.2287(7) 1.0363(4) 0.047(2) Uani 1 1 d . . . . .
C26 C 0.8498(9) 0.1320(7) 1.0536(4) 0.054(3) Uani 1 1 d . . . . .
C26A C 0.7366(11) 0.1019(9) 1.0540(6) 0.087(4) Uani 1 1 d . . . . .
H26A H 0.732599 0.025386 1.068882 0.104 Uiso 1 1 calc R U . . .
H26B H 0.677694 0.143119 1.076702 0.104 Uiso 1 1 calc R U . . .
H26C H 0.725959 0.117651 1.016614 0.104 Uiso 1 1 calc R U . . .
C27 C 0.9200(11) 0.0377(9) 1.0795(5) 0.078(4) Uani 1 1 d . . . . .
H27A H 0.889151 0.022491 1.119443 0.094 Uiso 1 1 calc R U . . .
H27B H 0.915935 -0.026280 1.065046 0.094 Uiso 1 1 calc R U . . .
C28 C 1.0413(13) 0.0597(10) 1.0679(6) 0.096(5) Uani 1 1 d . . . . .
H28A H 1.081685 0.003428 1.090773 0.116 Uiso 1 1 calc R U . . .
H28B H 1.077631 0.058080 1.029077 0.116 Uiso 1 1 calc R U . . .
C29 C 1.0478(10) 0.1654(10) 1.0797(6) 0.083(4) Uani 1 1 d . . . . .
H29A H 1.127479 0.176152 1.074408 0.100 Uiso 1 1 calc R U . . .
H29B H 1.010445 0.166400 1.118369 0.100 Uiso 1 1 calc R U . . .
C30 C 0.9926(9) 0.2588(8) 1.0430(5) 0.057(3) Uani 1 1 d . . . . .
C30A C 1.0727(10) 0.2883(10) 0.9860(6) 0.089(4) Uani 1 1 d . . . . .
H30A H 1.142645 0.307842 0.990411 0.107 Uiso 1 1 calc R U . . .
H30B H 1.088897 0.226891 0.967669 0.107 Uiso 1 1 calc R U . . .
H30C H 1.036957 0.348990 0.963938 0.107 Uiso 1 1 calc R U . . .
C30B C 0.9686(12) 0.3542(10) 1.0727(7) 0.108(6) Uani 1 1 d . . . . .
H30D H 1.039144 0.373009 1.076762 0.129 Uiso 1 1 calc R U . . .
H30E H 0.932362 0.415619 1.051279 0.129 Uiso 1 1 calc R U . . .
H30F H 0.918954 0.334690 1.108778 0.129 Uiso 1 1 calc R U . . .
B1 B 0.9914(8) 0.8059(7) 0.6962(4) 0.033(2) Uani 1 1 d . . . . .
C1X C 0.9374(6) 0.8683(5) 0.6447(3) 0.0260(18) Uani 1 1 d . . . . .
C2X C 0.9693(7) 0.9697(6) 0.6173(4) 0.033(2) Uani 1 1 d . . . . .
H2X H 1.024974 0.997954 0.627865 0.040 Uiso 1 1 calc R U . . .
C3X C 0.9224(7) 1.0313(6) 0.5749(4) 0.033(2) Uani 1 1 d . . . . .
C4X C 0.8439(7) 0.9916(6) 0.5581(4) 0.033(2) Uani 1 1 d . . . . .
H4X H 0.813562 1.031786 0.528695 0.039 Uiso 1 1 calc R U . . .
C5X C 0.8093(7) 0.8934(7) 0.5841(4) 0.035(2) Uani 1 1 d . . . . .
C6X C 0.8562(7) 0.8346(6) 0.6266(4) 0.034(2) Uani 1 1 d . . . . .
H6X H 0.830308 0.766971 0.644105 0.041 Uiso 1 1 calc R U . . .
C7X C 0.9546(8) 1.1427(6) 0.5507(4) 0.039(2) Uani 1 1 d . . . . .
F7A F 0.9386(4) 1.1769(4) 0.5000(2) 0.0486(14) Uani 1 1 d . . . . .
F7B F 1.0621(5) 1.1525(4) 0.5474(3) 0.0653(18) Uani 1 1 d . . . . .
F7C F 0.8932(5) 1.2138(4) 0.5800(2) 0.0607(17) Uani 1 1 d . . . . .
C8X C 0.7263(8) 0.8455(7) 0.5677(4) 0.046(2) Uani 1 1 d . . . . .
F8A F 0.6355(5) 0.8217(5) 0.6099(3) 0.0653(17) Uani 1 1 d . . . . .
F8B F 0.7645(5) 0.7528(4) 0.5515(3) 0.0678(18) Uani 1 1 d . . . . .
F8C F 0.6853(5) 0.9084(5) 0.5267(3) 0.0675(18) Uani 1 1 d . . . . .
C9X C 1.1236(7) 0.8218(6) 0.6855(4) 0.0298(19) Uani 1 1 d . . . . .
C10X C 1.1928(7) 0.8270(5) 0.6331(3) 0.0280(19) Uani 1 1 d . . . . .
H10X H 1.161524 0.822773 0.603774 0.034 Uiso 1 1 calc R U . . .
C11X C 1.3088(7) 0.8384(5) 0.6227(4) 0.0292(19) Uani 1 1 d . . . . .
C12X C 1.3561(7) 0.8425(5) 0.6650(4) 0.030(2) Uani 1 1 d . . . . .
H12X H 1.433485 0.851111 0.658186 0.037 Uiso 1 1 calc R U . . .
C13X C 1.2901(8) 0.8341(6) 0.7172(4) 0.036(2) Uani 1 1 d . . . . .
C14X C 1.1750(7) 0.8232(6) 0.7281(4) 0.034(2) Uani 1 1 d . . . . .
H14X H 1.131445 0.816697 0.764570 0.041 Uiso 1 1 calc R U . . .
C15X C 1.3787(7) 0.8432(6) 0.5671(4) 0.038(2) Uani 1 1 d . . . . .
F15A F 1.3219(4) 0.8519(4) 0.5283(2) 0.0475(13) Uani 1 1 d . . . . .
F15B F 1.4514(4) 0.7526(4) 0.5626(2) 0.0502(14) Uani 1 1 d . . . . .
F15C F 1.4432(4) 0.9234(4) 0.5508(2) 0.0473(13) Uani 1 1 d . . . . .
C16X C 1.3381(8) 0.8324(7) 0.7642(4) 0.041(2) Uani 1 1 d . . . . .
F16A F 1.4443(4) 0.8542(4) 0.7503(2) 0.0535(15) Uani 1 1 d . . . . .
F16B F 1.3385(5) 0.7335(4) 0.7974(2) 0.0570(15) Uani 1 1 d . . . . .
F16C F 1.2813(5) 0.9006(4) 0.7968(2) 0.0592(16) Uani 1 1 d . . . . .
C17X C 0.9884(6) 0.6745(6) 0.7082(4) 0.0273(18) Uani 1 1 d . . . . .
C18X C 0.9932(6) 0.6125(6) 0.7592(4) 0.032(2) Uani 1 1 d . . . . .
H18X H 0.988276 0.647556 0.788605 0.038 Uiso 1 1 calc R U . . .
C19X C 1.0047(7) 0.5012(6) 0.7691(4) 0.037(2) Uani 1 1 d . . . . .
C20X C 1.0122(7) 0.4458(6) 0.7281(4) 0.037(2) Uani 1 1 d . . . . .
H20X H 1.020165 0.369899 0.734860 0.044 Uiso 1 1 calc R U . . .
C21X C 1.0079(7) 0.5045(7) 0.6769(4) 0.041(2) Uani 1 1 d . . . . .
C22X C 0.9966(6) 0.6162(6) 0.6666(4) 0.035(2) Uani 1 1 d . . . . .
H22X H 0.994378 0.654040 0.630763 0.042 Uiso 1 1 calc R U . . .
C23X C 1.0208(8) 0.4433(7) 0.8246(4) 0.044(2) Uani 1 1 d . . . . .
F23A F 0.9522(4) 0.4848(4) 0.8651(2) 0.0498(14) Uani 1 1 d . . . . .
F23B F 1.1239(4) 0.4418(5) 0.8303(3) 0.078(2) Uani 1 1 d . . . . .
F23C F 0.9991(5) 0.3395(4) 0.8343(3) 0.0667(18) Uani 1 1 d . . . . .
C24X C 1.0096(10) 0.4470(8) 0.6324(5) 0.052(3) Uani 1 1 d . . . . .
F24A F 0.954(2) 0.3578(15) 0.6492(12) 0.075(7) Uani 0.58(3) 1 d . . P A 1
F24B F 1.1037(10) 0.4249(15) 0.6037(7) 0.061(5) Uani 0.58(3) 1 d . . P A 1
F24C F 0.9489(15) 0.5061(9) 0.5951(6) 0.072(6) Uani 0.58(3) 1 d . . P A 1
F24D F 1.1076(16) 0.358(2) 0.6343(12) 0.078(8) Uani 0.42(3) 1 d . . P A 2
F24E F 1.056(3) 0.4987(14) 0.5847(7) 0.081(11) Uani 0.42(3) 1 d . . P A 2
F24F F 0.938(2) 0.399(3) 0.6349(15) 0.078(13) Uani 0.42(3) 1 d . . P A 2
C25X C 0.9144(7) 0.8601(6) 0.7481(4) 0.0309(19) Uani 1 1 d . . . . .
C26X C 0.9337(7) 0.9608(6) 0.7531(4) 0.039(2) Uani 1 1 d . . . . .
H26X H 0.997341 0.992551 0.729439 0.047 Uiso 1 1 calc R U . . .
C27X C 0.8637(7) 1.0164(6) 0.7911(4) 0.039(2) Uani 1 1 d . . . . .
C28X C 0.7724(7) 0.9713(7) 0.8278(4) 0.042(2) Uani 1 1 d . . . . .
H28X H 0.727110 1.007536 0.855347 0.051 Uiso 1 1 calc R U . . .
C29X C 0.7485(7) 0.8734(6) 0.8235(3) 0.0305(19) Uani 1 1 d . . . . .
C30X C 0.8186(7) 0.8175(6) 0.7847(4) 0.033(2) Uani 1 1 d . . . . .
H30X H 0.801363 0.749220 0.782922 0.039 Uiso 1 1 calc R U . . .
C31X C 0.8919(11) 1.1231(7) 0.7929(5) 0.061(3) Uani 1 1 d . . . . .
F31A F 0.8357(7) 1.1581(4) 0.8382(3) 0.097(3) Uani 1 1 d . . . . .
F31B F 0.9980(6) 1.1291(5) 0.7897(4) 0.110(3) Uani 1 1 d . . . . .
F31C F 0.8632(8) 1.1972(4) 0.7530(4) 0.116(3) Uani 1 1 d . . . . .
C32X C 0.6496(8) 0.8235(8) 0.8621(4) 0.044(2) Uani 1 1 d . . . . .
F32A F 0.5570(16) 0.8913(12) 0.8724(14) 0.108(14) Uani 0.54(3) 1 d . . P B 1
F32B F 0.6701(18) 0.780(2) 0.9128(6) 0.078(9) Uani 0.54(3) 1 d . . P B 1
F32C F 0.6146(14) 0.7416(15) 0.8510(7) 0.054(6) Uani 0.54(3) 1 d . . P B 1
F32D F 0.614(2) 0.865(2) 0.9037(10) 0.083(11) Uani 0.46(3) 1 d . . P B 2
F32E F 0.565(2) 0.850(3) 0.8387(10) 0.116(14) Uani 0.46(3) 1 d . . P B 2
F32F F 0.668(3) 0.7272(17) 0.8715(19) 0.16(2) Uani 0.46(3) 1 d . . P B 2
C1Z C 1.3882(10) 1.1087(6) 0.6954(4) 0.072(4) Uani 1 1 d G U . . .
H1Z H 1.411765 1.094048 0.728695 0.086 Uiso 1 1 calc R U . . .
C2Z C 1.4672(9) 1.1199(7) 0.6459(6) 0.138(7) Uani 1 1 d G U . . .
C3Z C 1.4327(15) 1.1412(7) 0.5971(4) 0.161(9) Uani 1 1 d G U . . .
H3Z H 1.486664 1.148890 0.563276 0.194 Uiso 1 1 calc R U . . .
C4Z C 1.3193(17) 1.1515(6) 0.5979(5) 0.173(9) Uani 1 1 d G U . . .
H4Z H 1.295696 1.166084 0.564530 0.208 Uiso 1 1 calc R U . . .
C5Z C 1.2403(11) 1.1403(7) 0.6474(7) 0.164(8) Uani 1 1 d G U . . .
H5Z H 1.162760 1.147258 0.647867 0.197 Uiso 1 1 calc R U . . .
C6Z C 1.2748(9) 1.1189(6) 0.6961(5) 0.106(5) Uani 1 1 d G U . . .
H6Z H 1.220793 1.111241 0.729949 0.128 Uiso 1 1 calc R U . . .
C7Z C 1.5839(17) 1.1143(15) 0.6461(11) 0.243(16) Uani 1 1 d . U . . .
H7ZA H 1.628989 1.123492 0.608465 0.292 Uiso 1 1 calc R U . . .
H7ZB H 1.595151 1.171041 0.663364 0.292 Uiso 1 1 calc R U . . .
H7ZC H 1.606974 1.044553 0.666596 0.292 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C19 2.118(9) . ?
Pd1 C6 2.136(9) . ?
Pd1 C7 2.232(8) . ?
Pd1 C20 2.236(8) . ?
Pd1 C5 2.245(9) . ?
Pd1 C18 2.372(9) . ?
Pd1 Pd2 2.7038(10) . ?
Pd2 C17 2.133(8) . ?
Pd2 C8 2.155(8) . ?
Pd2 C9 2.240(8) . ?
Pd2 C16 2.304(8) 2_666 ?
Pd2 C18 2.564(8) . ?
Pd2 Pd3 2.6357(10) . ?
Pd2 C7 2.644(8) . ?
Pd3 C15 2.169(7) 2_666 ?
Pd3 C10 2.179(7) . ?
Pd3 C11 2.189(7) . ?
Pd3 C14 2.233(8) 2_666 ?
Pd3 C16 2.627(8) 2_666 ?
Pd3 Pd4 2.6397(6) . ?
Pd4 C13 2.206(7) . ?
Pd4 C13 2.206(7) 2_666 ?
Pd4 C12 2.207(8) 2_666 ?
Pd4 C12 2.207(7) . ?
C1 C1A 1.524(13) . ?
C1 C2 1.537(12) . ?
C1 C1B 1.544(12) . ?
C1 C6 1.562(10) . ?
C1A H1A 0.9800 . ?
C1A H1B 0.9800 . ?
C1A H1C 0.9800 . ?
C1B H1D 0.9800 . ?
C1B H1E 0.9800 . ?
C1B H1F 0.9800 . ?
C2 C3 1.484(14) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.508(12) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.514(12) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.395(11) . ?
C5 C5A 1.517(11) . ?
C5A H5A 0.9800 . ?
C5A H5B 0.9800 . ?
C5A H5C 0.9800 . ?
C6 C7 1.433(11) . ?
C7 C8 1.432(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.400(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.434(11) . ?
C9 C9A 1.535(9) . ?
C9A H9A 0.9800 . ?
C9A H9B 0.9800 . ?
C9A H9C 0.9800 . ?
C10 C11 1.409(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.446(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.408(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.456(11) . ?
C13 C13A 1.513(10) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14 C15 1.413(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.446(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(11) 2_666 ?
C16 H16 0.9500 . ?
C17 C18 1.444(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.439(12) . ?
C18 C18A 1.523(10) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19 C20 1.379(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.449(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.322(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.473(11) . ?
C22 C22A 1.525(11) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23 C24 1.322(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.491(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.327(13) . ?
C25 C30 1.508(14) . ?
C26 C26A 1.512(15) . ?
C26 C27 1.518(13) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27 C28 1.515(17) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.478(16) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.548(14) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C30B 1.542(14) . ?
C30 C30A 1.553(16) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
B1 C9X 1.630(12) . ?
B1 C1X 1.640(12) . ?
B1 C17X 1.658(11) . ?
B1 C25X 1.659(12) . ?
C1X C6X 1.374(11) . ?
C1X C2X 1.404(11) . ?
C2X C3X 1.404(11) . ?
C2X H2X 0.9500 . ?
C3X C4X 1.364(11) . ?
C3X C7X 1.504(11) . ?
C4X C5X 1.370(11) . ?
C4X H4X 0.9500 . ?
C5X C6X 1.395(11) . ?
C5X C8X 1.467(12) . ?
C6X H6X 0.9500 . ?
C7X F7B 1.338(10) . ?
C7X F7C 1.339(9) . ?
C7X F7A 1.343(10) . ?
C8X F8B 1.333(10) . ?
C8X F8C 1.346(10) . ?
C8X F8A 1.369(11) . ?
C9X C10X 1.399(11) . ?
C9X C14X 1.410(11) . ?
C10X C11X 1.419(11) . ?
C10X H10X 0.9500 . ?
C11X C12X 1.382(11) . ?
C11X C15X 1.467(12) . ?
C12X C13X 1.375(12) . ?
C12X H12X 0.9500 . ?
C13X C14X 1.406(12) . ?
C13X C16X 1.478(12) . ?
C14X H14X 0.9500 . ?
C15X F15C 1.331(10) . ?
C15X F15A 1.342(10) . ?
C15X F15B 1.372(9) . ?
C16X F16A 1.330(10) . ?
C16X F16C 1.347(10) . ?
C16X F16B 1.370(10) . ?
C17X C18X 1.392(11) . ?
C17X C22X 1.418(11) . ?
C18X C19X 1.392(11) . ?
C18X H18X 0.9500 . ?
C19X C20X 1.378(12) . ?
C19X C23X 1.512(13) . ?
C20X C21X 1.381(13) . ?
C20X H20X 0.9500 . ?
C21X C22X 1.398(11) . ?
C21X C24X 1.492(13) . ?
C22X H22X 0.9500 . ?
C23X F23B 1.322(11) . ?
C23X F23A 1.326(10) . ?
C23X F23C 1.361(10) . ?
C24X F24F 1.13(3) . ?
C24X F24B 1.242(15) . ?
C24X F24E 1.30(2) . ?
C24X F24A 1.36(2) . ?
C24X F24C 1.396(17) . ?
C24X F24D 1.54(2) . ?
C25X C26X 1.394(11) . ?
C25X C30X 1.413(12) . ?
C26X C27X 1.385(11) . ?
C26X H26X 0.9500 . ?
C27X C28X 1.387(13) . ?
C27X C31X 1.481(12) . ?
C28X C29X 1.373(11) . ?
C28X H28X 0.9500 . ?
C29X C30X 1.400(10) . ?
C29X C32X 1.497(12) . ?
C30X H30X 0.9500 . ?
C31X F31B 1.313(13) . ?
C31X F31C 1.324(13) . ?
C31X F31A 1.332(12) . ?
C32X F32F 1.21(2) . ?
C32X F32D 1.254(17) . ?
C32X F32C 1.312(17) . ?
C32X F32E 1.31(2) . ?
C32X F32A 1.341(18) . ?
C32X F32B 1.377(16) . ?
C1Z C2Z 1.3900 . ?
C1Z C6Z 1.3900 . ?
C1Z H1Z 0.9500 . ?
C2Z C3Z 1.3900 . ?
C2Z C7Z 1.44(2) . ?
C3Z C4Z 1.3900 . ?
C3Z H3Z 0.9500 . ?
C4Z C5Z 1.3900 . ?
C4Z H4Z 0.9500 . ?
C5Z C6Z 1.3900 . ?
C5Z H5Z 0.9500 . ?
C6Z H6Z 0.9500 . ?
C7Z H7ZA 0.9800 . ?
C7Z H7ZB 0.9800 . ?
C7Z H7ZC 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
C19 Pd1 C6 159.9(3) . . ?
C19 Pd1 C7 155.0(3) . . ?
C6 Pd1 C7 38.2(3) . . ?
C19 Pd1 C20 36.8(3) . . ?
C6 Pd1 C20 137.0(3) . . ?
C7 Pd1 C20 164.2(3) . . ?
C19 Pd1 C5 139.6(3) . . ?
C6 Pd1 C5 37.0(3) . . ?
C7 Pd1 C5 65.3(3) . . ?
C20 Pd1 C5 103.7(3) . . ?
C19 Pd1 C18 36.8(3) . . ?
C6 Pd1 C18 157.2(3) . . ?
C7 Pd1 C18 120.2(3) . . ?
C20 Pd1 C18 65.9(3) . . ?
C5 Pd1 C18 158.8(3) . . ?
C19 Pd1 Pd2 91.1(2) . . ?
C6 Pd1 Pd2 97.1(2) . . ?
C7 Pd1 Pd2 63.9(2) . . ?
C20 Pd1 Pd2 125.7(2) . . ?
C5 Pd1 Pd2 129.3(2) . . ?
C18 Pd1 Pd2 60.3(2) . . ?
C17 Pd2 C8 159.1(3) . . ?
C17 Pd2 C9 163.8(3) . . ?
C8 Pd2 C9 37.1(3) . . ?
C17 Pd2 C16 36.3(3) . 2_666 ?
C8 Pd2 C16 164.1(3) . 2_666 ?
C9 Pd2 C16 127.8(3) . 2_666 ?
C17 Pd2 C18 34.3(3) . . ?
C8 Pd2 C18 132.6(3) . . ?
C9 Pd2 C18 149.0(3) . . ?
C16 Pd2 C18 62.3(3) 2_666 . ?
C17 Pd2 Pd3 97.0(2) . . ?
C8 Pd2 Pd3 100.7(2) . . ?
C9 Pd2 Pd3 70.3(2) . . ?
C16 Pd2 Pd3 63.9(2) 2_666 . ?
C18 Pd2 Pd3 126.1(2) . . ?
C17 Pd2 C7 131.6(3) . . ?
C8 Pd2 C7 32.7(3) . . ?
C9 Pd2 C7 61.7(3) . . ?
C16 Pd2 C7 159.3(3) 2_666 . ?
C18 Pd2 C7 100.1(3) . . ?
Pd3 Pd2 C7 131.43(19) . . ?
C17 Pd2 Pd1 82.3(2) . . ?
C8 Pd2 Pd1 79.9(2) . . ?
C9 Pd2 Pd1 110.6(2) . . ?
C16 Pd2 Pd1 115.6(2) 2_666 . ?
C18 Pd2 Pd1 53.4(2) . . ?
Pd3 Pd2 Pd1 179.09(3) . . ?
C7 Pd2 Pd1 49.33(18) . . ?
C15 Pd3 C10 150.9(3) 2_666 . ?
C15 Pd3 C11 171.1(3) 2_666 . ?
C10 Pd3 C11 37.6(3) . . ?
C15 Pd3 C14 37.4(3) 2_666 2_666 ?
C10 Pd3 C14 171.6(3) . 2_666 ?
C11 Pd3 C14 134.1(3) . 2_666 ?
C15 Pd3 C16 33.4(3) 2_666 2_666 ?
C10 Pd3 C16 125.6(3) . 2_666 ?
C11 Pd3 C16 148.2(3) . 2_666 ?
C14 Pd3 C16 61.7(3) 2_666 2_666 ?
C15 Pd3 Pd2 79.4(2) 2_666 . ?
C10 Pd3 Pd2 74.3(2) . . ?
C11 Pd3 Pd2 107.2(2) . . ?
C14 Pd3 Pd2 113.4(2) 2_666 . ?
C16 Pd3 Pd2 51.91(18) 2_666 . ?
C15 Pd3 Pd4 101.0(2) 2_666 . ?
C10 Pd3 Pd4 105.5(2) . . ?
C11 Pd3 Pd4 72.4(2) . . ?
C14 Pd3 Pd4 66.7(2) 2_666 . ?
C16 Pd3 Pd4 128.10(18) 2_666 . ?
Pd2 Pd3 Pd4 179.11(3) . . ?
C13 Pd4 C13 180.0 . 2_666 ?
C13 Pd4 C12 142.8(3) . 2_666 ?
C13 Pd4 C12 37.2(3) 2_666 2_666 ?
C13 Pd4 C12 37.2(3) . . ?
C13 Pd4 C12 142.8(3) 2_666 . ?
C12 Pd4 C12 180.0 2_666 . ?
C13 Pd4 Pd3 104.2(2) . . ?
C13 Pd4 Pd3 75.8(2) 2_666 . ?
C12 Pd4 Pd3 108.2(2) 2_666 . ?
C12 Pd4 Pd3 71.8(2) . . ?
C13 Pd4 Pd3 75.8(2) . 2_666 ?
C13 Pd4 Pd3 104.2(2) 2_666 2_666 ?
C12 Pd4 Pd3 71.8(2) 2_666 2_666 ?
C12 Pd4 Pd3 108.2(2) . 2_666 ?
Pd3 Pd4 Pd3 180.0 . 2_666 ?
C1A C1 C2 108.6(7) . . ?
C1A C1 C1B 110.5(8) . . ?
C2 C1 C1B 106.3(8) . . ?
C1A C1 C6 111.6(8) . . ?
C2 C1 C6 110.5(7) . . ?
C1B C1 C6 109.2(7) . . ?
C1 C1A H1A 109.5 . . ?
C1 C1A H1B 109.5 . . ?
H1A C1A H1B 109.5 . . ?
C1 C1A H1C 109.5 . . ?
H1A C1A H1C 109.5 . . ?
H1B C1A H1C 109.5 . . ?
C1 C1B H1D 109.5 . . ?
C1 C1B H1E 109.5 . . ?
H1D C1B H1E 109.5 . . ?
C1 C1B H1F 109.5 . . ?
H1D C1B H1F 109.5 . . ?
H1E C1B H1F 109.5 . . ?
C3 C2 C1 113.1(8) . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C2 C3 C4 110.7(8) . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C3 C4 C5 112.6(8) . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C6 C5 C4 122.2(8) . . ?
C6 C5 C5A 123.9(8) . . ?
C4 C5 C5A 111.8(7) . . ?
C6 C5 Pd1 67.2(5) . . ?
C4 C5 Pd1 117.9(6) . . ?
C5A C5 Pd1 101.2(6) . . ?
C5 C5A H5A 109.5 . . ?
C5 C5A H5B 109.5 . . ?
H5A C5A H5B 109.5 . . ?
C5 C5A H5C 109.5 . . ?
H5A C5A H5C 109.5 . . ?
H5B C5A H5C 109.5 . . ?
C5 C6 C7 117.5(7) . . ?
C5 C6 C1 121.5(7) . . ?
C7 C6 C1 121.0(7) . . ?
C5 C6 Pd1 75.7(5) . . ?
C7 C6 Pd1 74.5(5) . . ?
C1 C6 Pd1 118.9(6) . . ?
C8 C7 C6 130.5(7) . . ?
C8 C7 Pd1 116.8(5) . . ?
C6 C7 Pd1 67.3(5) . . ?
C8 C7 Pd2 54.5(4) . . ?
C6 C7 Pd2 124.2(5) . . ?
Pd1 C7 Pd2 66.7(2) . . ?
C8 C7 H7 114.7 . . ?
C6 C7 H7 114.7 . . ?
Pd1 C7 H7 85.6 . . ?
Pd2 C7 H7 91.3 . . ?
C9 C8 C7 126.4(7) . . ?
C9 C8 Pd2 74.8(5) . . ?
C7 C8 Pd2 92.8(5) . . ?
C9 C8 H8 116.8 . . ?
C7 C8 H8 116.8 . . ?
Pd2 C8 H8 103.8 . . ?
C8 C9 C10 119.9(7) . . ?
C8 C9 C9A 121.8(7) . . ?
C10 C9 C9A 117.7(7) . . ?
C8 C9 Pd2 68.2(4) . . ?
C10 C9 Pd2 103.7(5) . . ?
C9A C9 Pd2 105.8(5) . . ?
C9 C9A H9A 109.5 . . ?
C9 C9A H9B 109.5 . . ?
H9A C9A H9B 109.5 . . ?
C9 C9A H9C 109.5 . . ?
H9A C9A H9C 109.5 . . ?
H9B C9A H9C 109.5 . . ?
C11 C10 C9 125.3(7) . . ?
C11 C10 Pd3 71.6(4) . . ?
C9 C10 Pd3 100.9(5) . . ?
C11 C10 H10 117.3 . . ?
C9 C10 H10 117.3 . . ?
Pd3 C10 H10 98.0 . . ?
C10 C11 C12 125.1(7) . . ?
C10 C11 Pd3 70.8(4) . . ?
C12 C11 Pd3 102.1(5) . . ?
C10 C11 H11 117.4 . . ?
C12 C11 H11 117.4 . . ?
Pd3 C11 H11 97.5 . . ?
C13 C12 C11 124.2(7) . . ?
C13 C12 Pd4 71.3(4) . . ?
C11 C12 Pd4 101.8(5) . . ?
C13 C12 H12 117.9 . . ?
C11 C12 H12 117.9 . . ?
Pd4 C12 H12 97.1 . . ?
C12 C13 C14 117.5(7) . . ?
C12 C13 C13A 123.3(7) . . ?
C14 C13 C13A 118.7(7) . . ?
C12 C13 Pd4 71.4(4) . . ?
C14 C13 Pd4 92.7(5) . . ?
C13A C13 Pd4 112.4(5) . . ?
C13 C13A H13A 109.5 . . ?
C13 C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C13 C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C15 C14 C13 123.1(7) . . ?
C15 C14 Pd3 68.8(5) . 2_666 ?
C13 C14 Pd3 106.6(5) . 2_666 ?
C15 C14 H14 118.4 . . ?
C13 C14 H14 118.4 . . ?
Pd3 C14 H14 94.5 2_666 . ?
C14 C15 C16 123.3(7) . . ?
C14 C15 Pd3 73.8(5) . 2_666 ?
C16 C15 Pd3 91.0(5) . 2_666 ?
C14 C15 H15 118.4 . . ?
C16 C15 H15 118.4 . . ?
Pd3 C15 H15 106.0 2_666 . ?
C17 C16 C15 123.7(7) 2_666 . ?
C17 C16 Pd2 65.1(5) 2_666 2_666 ?
C15 C16 Pd2 108.8(5) . 2_666 ?
C17 C16 Pd3 123.3(6) 2_666 2_666 ?
C15 C16 Pd3 55.6(4) . 2_666 ?
Pd2 C16 Pd3 64.23(19) 2_666 2_666 ?
C17 C16 H16 118.1 2_666 . ?
C15 C16 H16 118.1 . . ?
Pd2 C16 H16 96.0 2_666 . ?
Pd3 C16 H16 91.0 2_666 . ?
C16 C17 C18 126.1(7) 2_666 . ?
C16 C17 Pd2 78.5(5) 2_666 . ?
C18 C17 Pd2 89.4(5) . . ?
C16 C17 H17 117.0 2_666 . ?
C18 C17 H17 117.0 . . ?
Pd2 C17 H17 103.3 . . ?
C19 C18 C17 117.0(7) . . ?
C19 C18 C18A 121.1(8) . . ?
C17 C18 C18A 120.6(8) . . ?
C19 C18 Pd1 62.0(5) . . ?
C17 C18 Pd1 112.3(5) . . ?
C18A C18 Pd1 104.8(5) . . ?
C19 C18 Pd2 117.1(6) . . ?
C17 C18 Pd2 56.3(4) . . ?
C18A C18 Pd2 104.3(5) . . ?
Pd1 C18 Pd2 66.3(2) . . ?
C18 C18A H18A 109.5 . . ?
C18 C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C18 C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C20 C19 C18 125.6(8) . . ?
C20 C19 Pd1 76.3(5) . . ?
C18 C19 Pd1 81.2(5) . . ?
C20 C19 H19 117.2 . . ?
C18 C19 H19 117.2 . . ?
Pd1 C19 H19 115.3 . . ?
C19 C20 C21 119.7(7) . . ?
C19 C20 Pd1 66.9(5) . . ?
C21 C20 Pd1 118.4(6) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
Pd1 C20 H20 85.2 . . ?
C22 C21 C20 129.4(8) . . ?
C22 C21 H21 115.3 . . ?
C20 C21 H21 115.3 . . ?
C21 C22 C23 119.0(7) . . ?
C21 C22 C22A 124.2(8) . . ?
C23 C22 C22A 116.4(8) . . ?
C22 C22A H22A 109.5 . . ?
C22 C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C22 C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C24 C23 C22 128.4(7) . . ?
C24 C23 H23 115.8 . . ?
C22 C23 H23 115.8 . . ?
C23 C24 C25 123.9(7) . . ?
C23 C24 H24 118.0 . . ?
C25 C24 H24 118.0 . . ?
C26 C25 C24 119.8(9) . . ?
C26 C25 C30 124.7(9) . . ?
C24 C25 C30 115.5(8) . . ?
C25 C26 C26A 126.3(9) . . ?
C25 C26 C27 122.2(11) . . ?
C26A C26 C27 111.4(9) . . ?
C26 C26A H26A 109.5 . . ?
C26 C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C26 C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C28 C27 C26 111.5(10) . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C29 C28 C27 110.1(11) . . ?
C29 C28 H28A 109.6 . . ?
C27 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.2 . . ?
C28 C29 C30 113.0(10) . . ?
C28 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
C28 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C25 C30 C30B 110.2(9) . . ?
C25 C30 C29 110.1(9) . . ?
C30B C30 C29 106.1(10) . . ?
C25 C30 C30A 109.6(9) . . ?
C30B C30 C30A 109.9(11) . . ?
C29 C30 C30A 110.9(10) . . ?
C30 C30A H30A 109.5 . . ?
C30 C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C30 C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C30 C30B H30D 109.5 . . ?
C30 C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C30 C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C9X B1 C1X 112.3(7) . . ?
C9X B1 C17X 104.2(6) . . ?
C1X B1 C17X 113.2(7) . . ?
C9X B1 C25X 111.7(7) . . ?
C1X B1 C25X 103.6(6) . . ?
C17X B1 C25X 112.1(7) . . ?
C6X C1X C2X 114.2(7) . . ?
C6X C1X B1 126.5(7) . . ?
C2X C1X B1 119.1(7) . . ?
C3X C2X C1X 122.9(8) . . ?
C3X C2X H2X 118.6 . . ?
C1X C2X H2X 118.6 . . ?
C4X C3X C2X 119.7(7) . . ?
C4X C3X C7X 120.8(8) . . ?
C2X C3X C7X 119.4(8) . . ?
C3X C4X C5X 119.5(8) . . ?
C3X C4X H4X 120.2 . . ?
C5X C4X H4X 120.2 . . ?
C4X C5X C6X 119.6(8) . . ?
C4X C5X C8X 122.3(8) . . ?
C6X C5X C8X 118.1(8) . . ?
C1X C6X C5X 124.1(8) . . ?
C1X C6X H6X 118.0 . . ?
C5X C6X H6X 118.0 . . ?
F7B C7X F7C 106.8(7) . . ?
F7B C7X F7A 106.3(8) . . ?
F7C C7X F7A 105.7(6) . . ?
F7B C7X C3X 113.3(7) . . ?
F7C C7X C3X 111.6(8) . . ?
F7A C7X C3X 112.6(7) . . ?
F8B C8X F8C 105.7(8) . . ?
F8B C8X F8A 104.2(7) . . ?
F8C C8X F8A 106.1(7) . . ?
F8B C8X C5X 114.0(7) . . ?
F8C C8X C5X 113.8(8) . . ?
F8A C8X C5X 112.2(8) . . ?
C10X C9X C14X 117.1(8) . . ?
C10X C9X B1 120.1(8) . . ?
C14X C9X B1 122.6(8) . . ?
C9X C10X C11X 121.5(8) . . ?
C9X C10X H10X 119.3 . . ?
C11X C10X H10X 119.3 . . ?
C12X C11X C10X 120.0(8) . . ?
C12X C11X C15X 120.2(8) . . ?
C10X C11X C15X 119.8(8) . . ?
C13X C12X C11X 119.4(8) . . ?
C13X C12X H12X 120.3 . . ?
C11X C12X H12X 120.3 . . ?
C12X C13X C14X 121.3(8) . . ?
C12X C13X C16X 121.3(8) . . ?
C14X C13X C16X 117.4(9) . . ?
C13X C14X C9X 120.7(9) . . ?
C13X C14X H14X 119.7 . . ?
C9X C14X H14X 119.7 . . ?
F15C C15X F15A 106.0(7) . . ?
F15C C15X F15B 105.1(7) . . ?
F15A C15X F15B 104.8(7) . . ?
F15C C15X C11X 113.6(7) . . ?
F15A C15X C11X 114.9(7) . . ?
F15B C15X C11X 111.6(7) . . ?
F16A C16X F16C 106.4(7) . . ?
F16A C16X F16B 104.9(6) . . ?
F16C C16X F16B 105.4(8) . . ?
F16A C16X C13X 114.0(8) . . ?
F16C C16X C13X 113.8(7) . . ?
F16B C16X C13X 111.6(7) . . ?
C18X C17X C22X 115.2(7) . . ?
C18X C17X B1 121.2(7) . . ?
C22X C17X B1 123.1(8) . . ?
C17X C18X C19X 122.8(8) . . ?
C17X C18X H18X 118.6 . . ?
C19X C18X H18X 118.6 . . ?
C20X C19X C18X 121.2(8) . . ?
C20X C19X C23X 120.9(8) . . ?
C18X C19X C23X 117.5(8) . . ?
C19X C20X C21X 117.7(7) . . ?
C19X C20X H20X 121.1 . . ?
C21X C20X H20X 121.1 . . ?
C20X C21X C22X 121.4(8) . . ?
C20X C21X C24X 119.0(9) . . ?
C22X C21X C24X 119.5(10) . . ?
C21X C22X C17X 121.6(8) . . ?
C21X C22X H22X 119.2 . . ?
C17X C22X H22X 119.2 . . ?
F23B C23X F23A 107.2(9) . . ?
F23B C23X F23C 106.5(7) . . ?
F23A C23X F23C 105.5(7) . . ?
F23B C23X C19X 113.1(8) . . ?
F23A C23X C19X 112.9(7) . . ?
F23C C23X C19X 111.1(8) . . ?
F24F C24X F24E 118(2) . . ?
F24B C24X F24A 109.1(15) . . ?
F24B C24X F24C 104.2(14) . . ?
F24A C24X F24C 99.6(15) . . ?
F24F C24X C21X 120.9(17) . . ?
F24B C24X C21X 115.6(11) . . ?
F24E C24X C21X 111.9(11) . . ?
F24A C24X C21X 114.4(16) . . ?
F24C C24X C21X 112.3(9) . . ?
F24F C24X F24D 101.5(18) . . ?
F24E C24X F24D 94.4(17) . . ?
C21X C24X F24D 105.0(11) . . ?
C26X C25X C30X 115.8(7) . . ?
C26X C25X B1 119.6(8) . . ?
C30X C25X B1 124.1(7) . . ?
C27X C26X C25X 122.5(9) . . ?
C27X C26X H26X 118.8 . . ?
C25X C26X H26X 118.8 . . ?
C26X C27X C28X 120.6(8) . . ?
C26X C27X C31X 118.2(9) . . ?
C28X C27X C31X 121.2(8) . . ?
C29X C28X C27X 118.8(8) . . ?
C29X C28X H28X 120.6 . . ?
C27X C28X H28X 120.6 . . ?
C28X C29X C30X 120.6(8) . . ?
C28X C29X C32X 119.9(8) . . ?
C30X C29X C32X 119.5(7) . . ?
C29X C30X C25X 121.6(7) . . ?
C29X C30X H30X 119.2 . . ?
C25X C30X H30X 119.2 . . ?
F31B C31X F31C 106.7(10) . . ?
F31B C31X F31A 105.8(10) . . ?
F31C C31X F31A 104.1(8) . . ?
F31B C31X C27X 115.1(8) . . ?
F31C C31X C27X 111.5(10) . . ?
F31A C31X C27X 112.9(9) . . ?
F32F C32X F32D 115(2) . . ?
F32F C32X F32E 109(3) . . ?
F32D C32X F32E 101.3(17) . . ?
F32C C32X F32A 104.3(15) . . ?
F32C C32X F32B 100.3(13) . . ?
F32A C32X F32B 104.4(16) . . ?
F32F C32X C29X 110.9(13) . . ?
F32D C32X C29X 112.6(12) . . ?
F32C C32X C29X 119.0(11) . . ?
F32E C32X C29X 107.5(12) . . ?
F32A C32X C29X 114.7(10) . . ?
F32B C32X C29X 112.2(10) . . ?
C2Z C1Z C6Z 120.0 . . ?
C2Z C1Z H1Z 120.0 . . ?
C6Z C1Z H1Z 120.0 . . ?
C1Z C2Z C3Z 120.0 . . ?
C1Z C2Z C7Z 118.9(14) . . ?
C3Z C2Z C7Z 121.0(14) . . ?
C4Z C3Z C2Z 120.0 . . ?
C4Z C3Z H3Z 120.0 . . ?
C2Z C3Z H3Z 120.0 . . ?
C3Z C4Z C5Z 120.0 . . ?
C3Z C4Z H4Z 120.0 . . ?
C5Z C4Z H4Z 120.0 . . ?
C4Z C5Z C6Z 120.0 . . ?
C4Z C5Z H5Z 120.0 . . ?
C6Z C5Z H5Z 120.0 . . ?
C5Z C6Z C1Z 120.0 . . ?
C5Z C6Z H6Z 120.0 . . ?
C1Z C6Z H6Z 120.0 . . ?
C2Z C7Z H7ZA 109.5 . . ?
C2Z C7Z H7ZB 109.5 . . ?
H7ZA C7Z H7ZB 109.5 . . ?
C2Z C7Z H7ZC 109.5 . . ?
H7ZA C7Z H7ZC 109.5 . . ?
H7ZB C7Z H7ZC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1A C1 C2 C3 79.7(10) . . . . ?
C1B C1 C2 C3 -161.4(8) . . . . ?
C6 C1 C2 C3 -43.0(11) . . . . ?
C1 C2 C3 C4 64.5(12) . . . . ?
C2 C3 C4 C5 -47.7(12) . . . . ?
C3 C4 C5 C6 13.8(14) . . . . ?
C3 C4 C5 C5A 177.9(9) . . . . ?
C3 C4 C5 Pd1 -65.6(10) . . . . ?
C4 C5 C6 C7 -173.3(8) . . . . ?
C5A C5 C6 C7 24.6(13) . . . . ?
Pd1 C5 C6 C7 -63.8(7) . . . . ?
C4 C5 C6 C1 5.9(13) . . . . ?
C5A C5 C6 C1 -156.3(9) . . . . ?
Pd1 C5 C6 C1 115.4(8) . . . . ?
C4 C5 C6 Pd1 -109.6(8) . . . . ?
C5A C5 C6 Pd1 88.3(9) . . . . ?
C1A C1 C6 C5 -112.7(9) . . . . ?
C2 C1 C6 C5 8.3(12) . . . . ?
C1B C1 C6 C5 124.9(9) . . . . ?
C1A C1 C6 C7 66.5(10) . . . . ?
C2 C1 C6 C7 -172.6(8) . . . . ?
C1B C1 C6 C7 -56.0(11) . . . . ?
C1A C1 C6 Pd1 -22.2(9) . . . . ?
C2 C1 C6 Pd1 98.8(9) . . . . ?
C1B C1 C6 Pd1 -144.6(7) . . . . ?
C5 C6 C7 C8 171.0(8) . . . . ?
C1 C6 C7 C8 -8.2(14) . . . . ?
Pd1 C6 C7 C8 106.6(9) . . . . ?
C5 C6 C7 Pd1 64.4(7) . . . . ?
C1 C6 C7 Pd1 -114.8(8) . . . . ?
C5 C6 C7 Pd2 101.1(8) . . . . ?
C1 C6 C7 Pd2 -78.1(10) . . . . ?
Pd1 C6 C7 Pd2 36.7(5) . . . . ?
C6 C7 C8 C9 179.6(9) . . . . ?
Pd1 C7 C8 C9 -98.3(8) . . . . ?
Pd2 C7 C8 C9 -73.0(8) . . . . ?
C6 C7 C8 Pd2 -107.3(9) . . . . ?
Pd1 C7 C8 Pd2 -25.2(5) . . . . ?
C7 C8 C9 C10 175.7(8) . . . . ?
Pd2 C8 C9 C10 93.6(7) . . . . ?
C7 C8 C9 C9A -13.6(13) . . . . ?
Pd2 C8 C9 C9A -95.6(7) . . . . ?
C7 C8 C9 Pd2 82.0(8) . . . . ?
C8 C9 C10 C11 -178.2(8) . . . . ?
C9A C9 C10 C11 10.7(11) . . . . ?
Pd2 C9 C10 C11 -105.8(7) . . . . ?
C8 C9 C10 Pd3 -103.2(7) . . . . ?
C9A C9 C10 Pd3 85.7(7) . . . . ?
Pd2 C9 C10 Pd3 -30.8(5) . . . . ?
C9 C10 C11 C12 -178.1(7) . . . . ?
Pd3 C10 C11 C12 91.5(7) . . . . ?
C9 C10 C11 Pd3 90.4(7) . . . . ?
C10 C11 C12 C13 177.6(8) . . . . ?
Pd3 C11 C12 C13 -107.5(7) . . . . ?
C10 C11 C12 Pd4 -107.0(7) . . . . ?
Pd3 C11 C12 Pd4 -32.1(5) . . . . ?
C11 C12 C13 C14 175.0(7) . . . . ?
Pd4 C12 C13 C14 83.2(6) . . . . ?
C11 C12 C13 C13A -13.3(12) . . . . ?
Pd4 C12 C13 C13A -105.1(7) . . . . ?
C11 C12 C13 Pd4 91.8(7) . . . . ?
C12 C13 C14 C15 175.1(7) . . . . ?
C13A C13 C14 C15 3.1(11) . . . . ?
Pd4 C13 C14 C15 -114.4(7) . . . . ?
C12 C13 C14 Pd3 -109.7(6) . . . 2_666 ?
C13A C13 C14 Pd3 78.3(7) . . . 2_666 ?
Pd4 C13 C14 Pd3 -39.2(4) . . . 2_666 ?
C13 C14 C15 C16 176.8(7) . . . . ?
Pd3 C14 C15 C16 80.3(7) 2_666 . . . ?
C13 C14 C15 Pd3 96.5(7) . . . 2_666 ?
C14 C15 C16 C17 178.8(8) . . . 2_666 ?
Pd3 C15 C16 C17 -110.0(7) 2_666 . . 2_666 ?
C14 C15 C16 Pd2 -109.1(8) . . . 2_666 ?
Pd3 C15 C16 Pd2 -37.9(5) 2_666 . . 2_666 ?
C14 C15 C16 Pd3 -71.2(7) . . . 2_666 ?
C16 C17 C18 C19 -178.7(8) 2_666 . . . ?
Pd2 C17 C18 C19 106.0(7) . . . . ?
C16 C17 C18 C18A -11.8(13) 2_666 . . . ?
Pd2 C17 C18 C18A -87.2(7) . . . . ?
C16 C17 C18 Pd1 112.5(8) 2_666 . . . ?
Pd2 C17 C18 Pd1 37.2(5) . . . . ?
C16 C17 C18 Pd2 75.3(8) 2_666 . . . ?
C17 C18 C19 C20 -168.2(8) . . . . ?
C18A C18 C19 C20 25.0(14) . . . . ?
Pd1 C18 C19 C20 -66.0(8) . . . . ?
Pd2 C18 C19 C20 -104.3(9) . . . . ?
C17 C18 C19 Pd1 -102.2(7) . . . . ?
C18A C18 C19 Pd1 91.0(8) . . . . ?
Pd2 C18 C19 Pd1 -38.3(5) . . . . ?
C18 C19 C20 C21 179.0(8) . . . . ?
Pd1 C19 C20 C21 110.7(7) . . . . ?
C18 C19 C20 Pd1 68.3(8) . . . . ?
C19 C20 C21 C22 164.0(9) . . . . ?
Pd1 C20 C21 C22 -117.7(9) . . . . ?
C20 C21 C22 C23 -173.8(8) . . . . ?
C20 C21 C22 C22A -0.3(15) . . . . ?
C21 C22 C23 C24 168.1(10) . . . . ?
C22A C22 C23 C24 -6.0(14) . . . . ?
C22 C23 C24 C25 -176.6(9) . . . . ?
C23 C24 C25 C26 -60.8(14) . . . . ?
C23 C24 C25 C30 119.4(11) . . . . ?
C24 C25 C26 C26A -7.8(17) . . . . ?
C30 C25 C26 C26A 172.0(11) . . . . ?
C24 C25 C26 C27 176.2(9) . . . . ?
C30 C25 C26 C27 -4.0(17) . . . . ?
C25 C26 C27 C28 -16.4(16) . . . . ?
C26A C26 C27 C28 167.0(11) . . . . ?
C26 C27 C28 C29 48.5(15) . . . . ?
C27 C28 C29 C30 -62.7(16) . . . . ?
C26 C25 C30 C30B -124.4(12) . . . . ?
C24 C25 C30 C30B 55.4(13) . . . . ?
C26 C25 C30 C29 -7.7(15) . . . . ?
C24 C25 C30 C29 172.1(9) . . . . ?
C26 C25 C30 C30A 114.6(12) . . . . ?
C24 C25 C30 C30A -65.6(11) . . . . ?
C28 C29 C30 C25 41.1(15) . . . . ?
C28 C29 C30 C30B 160.3(12) . . . . ?
C28 C29 C30 C30A -80.4(14) . . . . ?
C9X B1 C1X C6X 145.3(7) . . . . ?
C17X B1 C1X C6X 27.6(11) . . . . ?
C25X B1 C1X C6X -94.0(9) . . . . ?
C9X B1 C1X C2X -39.2(10) . . . . ?
C17X B1 C1X C2X -156.9(7) . . . . ?
C25X B1 C1X C2X 81.4(9) . . . . ?
C6X C1X C2X C3X -0.2(11) . . . . ?
B1 C1X C2X C3X -176.2(7) . . . . ?
C1X C2X C3X C4X -1.4(12) . . . . ?
C1X C2X C3X C7X 175.2(7) . . . . ?
C2X C3X C4X C5X 2.1(12) . . . . ?
C7X C3X C4X C5X -174.5(8) . . . . ?
C3X C4X C5X C6X -1.2(12) . . . . ?
C3X C4X C5X C8X -179.3(8) . . . . ?
C2X C1X C6X C5X 1.1(11) . . . . ?
B1 C1X C6X C5X 176.8(8) . . . . ?
C4X C5X C6X C1X -0.5(13) . . . . ?
C8X C5X C6X C1X 177.7(8) . . . . ?
C4X C3X C7X F7B -147.0(8) . . . . ?
C2X C3X C7X F7B 36.4(11) . . . . ?
C4X C3X C7X F7C 92.4(10) . . . . ?
C2X C3X C7X F7C -84.2(10) . . . . ?
C4X C3X C7X F7A -26.3(11) . . . . ?
C2X C3X C7X F7A 157.2(7) . . . . ?
C4X C5X C8X F8B 119.1(9) . . . . ?
C6X C5X C8X F8B -59.1(11) . . . . ?
C4X C5X C8X F8C -2.3(13) . . . . ?
C6X C5X C8X F8C 179.6(8) . . . . ?
C4X C5X C8X F8A -122.7(9) . . . . ?
C6X C5X C8X F8A 59.1(10) . . . . ?
C1X B1 C9X C10X -35.7(10) . . . . ?
C17X B1 C9X C10X 87.2(8) . . . . ?
C25X B1 C9X C10X -151.5(7) . . . . ?
C1X B1 C9X C14X 149.1(7) . . . . ?
C17X B1 C9X C14X -88.1(8) . . . . ?
C25X B1 C9X C14X 33.2(10) . . . . ?
C14X C9X C10X C11X -3.0(10) . . . . ?
B1 C9X C10X C11X -178.5(6) . . . . ?
C9X C10X C11X C12X 1.3(10) . . . . ?
C9X C10X C11X C15X 179.9(6) . . . . ?
C10X C11X C12X C13X 0.9(10) . . . . ?
C15X C11X C12X C13X -177.7(7) . . . . ?
C11X C12X C13X C14X -1.1(11) . . . . ?
C11X C12X C13X C16X 176.7(7) . . . . ?
C12X C13X C14X C9X -0.7(11) . . . . ?
C16X C13X C14X C9X -178.7(7) . . . . ?
C10X C9X C14X C13X 2.7(11) . . . . ?
B1 C9X C14X C13X 178.1(7) . . . . ?
C12X C11X C15X F15C -49.8(10) . . . . ?
C10X C11X C15X F15C 131.6(7) . . . . ?
C12X C11X C15X F15A -172.1(6) . . . . ?
C10X C11X C15X F15A 9.3(10) . . . . ?
C12X C11X C15X F15B 68.8(9) . . . . ?
C10X C11X C15X F15B -109.8(8) . . . . ?
C12X C13X C16X F16A 8.8(11) . . . . ?
C14X C13X C16X F16A -173.3(7) . . . . ?
C12X C13X C16X F16C 131.0(8) . . . . ?
C14X C13X C16X F16C -51.0(11) . . . . ?
C12X C13X C16X F16B -109.9(9) . . . . ?
C14X C13X C16X F16B 68.1(9) . . . . ?
C9X B1 C17X C18X 80.2(9) . . . . ?
C1X B1 C17X C18X -157.6(7) . . . . ?
C25X B1 C17X C18X -40.8(10) . . . . ?
C9X B1 C17X C22X -90.9(9) . . . . ?
C1X B1 C17X C22X 31.4(10) . . . . ?
C25X B1 C17X C22X 148.1(7) . . . . ?
C22X C17X C18X C19X -0.2(11) . . . . ?
B1 C17X C18X C19X -171.9(7) . . . . ?
C17X C18X C19X C20X 0.0(13) . . . . ?
C17X C18X C19X C23X 173.8(7) . . . . ?
C18X C19X C20X C21X 0.0(13) . . . . ?
C23X C19X C20X C21X -173.6(8) . . . . ?
C19X C20X C21X C22X 0.2(13) . . . . ?
C19X C20X C21X C24X -176.7(8) . . . . ?
C20X C21X C22X C17X -0.4(12) . . . . ?
C24X C21X C22X C17X 176.5(8) . . . . ?
C18X C17X C22X C21X 0.4(11) . . . . ?
B1 C17X C22X C21X 171.9(7) . . . . ?
C20X C19X C23X F23B 96.2(11) . . . . ?
C18X C19X C23X F23B -77.6(10) . . . . ?
C20X C19X C23X F23A -141.9(8) . . . . ?
C18X C19X C23X F23A 44.3(11) . . . . ?
C20X C19X C23X F23C -23.6(11) . . . . ?
C18X C19X C23X F23C 162.6(7) . . . . ?
C20X C21X C24X F24F 65(3) . . . . ?
C22X C21X C24X F24F -112(3) . . . . ?
C20X C21X C24X F24B -92.2(16) . . . . ?
C22X C21X C24X F24B 90.8(16) . . . . ?
C20X C21X C24X F24E -149.8(17) . . . . ?
C22X C21X C24X F24E 33(2) . . . . ?
C20X C21X C24X F24A 35.7(18) . . . . ?
C22X C21X C24X F24A -141.2(15) . . . . ?
C20X C21X C24X F24C 148.4(12) . . . . ?
C22X C21X C24X F24C -28.6(16) . . . . ?
C20X C21X C24X F24D -48.7(17) . . . . ?
C22X C21X C24X F24D 134.4(15) . . . . ?
C9X B1 C25X C26X 43.4(10) . . . . ?
C1X B1 C25X C26X -77.7(9) . . . . ?
C17X B1 C25X C26X 160.0(7) . . . . ?
C9X B1 C25X C30X -145.5(8) . . . . ?
C1X B1 C25X C30X 93.4(9) . . . . ?
C17X B1 C25X C30X -28.9(11) . . . . ?
C30X C25X C26X C27X -0.3(12) . . . . ?
B1 C25X C26X C27X 171.6(8) . . . . ?
C25X C26X C27X C28X 2.4(14) . . . . ?
C25X C26X C27X C31X -179.9(9) . . . . ?
C26X C27X C28X C29X -4.0(13) . . . . ?
C31X C27X C28X C29X 178.5(9) . . . . ?
C27X C28X C29X C30X 3.4(13) . . . . ?
C27X C28X C29X C32X -179.3(8) . . . . ?
C28X C29X C30X C25X -1.3(12) . . . . ?
C32X C29X C30X C25X -178.5(8) . . . . ?
C26X C25X C30X C29X -0.3(12) . . . . ?
B1 C25X C30X C29X -171.7(7) . . . . ?
C26X C27X C31X F31B -43.8(14) . . . . ?
C28X C27X C31X F31B 133.8(11) . . . . ?
C26X C27X C31X F31C 77.9(12) . . . . ?
C28X C27X C31X F31C -104.5(12) . . . . ?
C26X C27X C31X F31A -165.4(9) . . . . ?
C28X C27X C31X F31A 12.2(15) . . . . ?
C28X C29X C32X F32F -147(3) . . . . ?
C30X C29X C32X F32F 30(3) . . . . ?
C28X C29X C32X F32D -17(2) . . . . ?
C30X C29X C32X F32D 160(2) . . . . ?
C28X C29X C32X F32C 166.4(14) . . . . ?
C30X C29X C32X F32C -16.3(17) . . . . ?
C28X C29X C32X F32E 94(2) . . . . ?
C30X C29X C32X F32E -89(2) . . . . ?
C28X C29X C32X F32A 42(2) . . . . ?
C30X C29X C32X F32A -141(2) . . . . ?
C28X C29X C32X F32B -77.0(16) . . . . ?
C30X C29X C32X F32B 100.3(15) . . . . ?
C6Z C1Z C2Z C3Z 0.0 . . . . ?
C6Z C1Z C2Z C7Z 176.9(12) . . . . ?
C1Z C2Z C3Z C4Z 0.0 . . . . ?
C7Z C2Z C3Z C4Z -176.8(12) . . . . ?
C2Z C3Z C4Z C5Z 0.0 . . . . ?
C3Z C4Z C5Z C6Z 0.0 . . . . ?
C4Z C5Z C6Z C1Z 0.0 . . . . ?
C2Z C1Z C6Z C5Z 0.0 . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


