#------------------------------------------------------------------------------
#$Date: 2019-11-03 14:32:09 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221656 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/85/4128576.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4128576
loop_
_publ_author_name
'Lavendomme, Roy'
'Ronson, Tanya K.'
'Nitschke, Jonathan R.'
_publ_section_title
;
 Metal and Organic Templates Together Control the Size of Covalent
 Macrocycles and Cages.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12147
_journal_page_last               12158
_journal_paper_doi               10.1021/jacs.9b06182
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C114 H78 Cl6 N22 Pd6, 6(As F6), 4(C6 H6)'
_chemical_formula_sum            'C138 H102 As6 Cl6 F36 N22 Pd6'
_chemical_formula_weight         4053.03
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.948(4)
_cell_length_b                   30.273(6)
_cell_length_c                   31.103(6)
_cell_measurement_reflns_used    2429
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.1877996802
_cell_measurement_theta_min      1.28257502168
_cell_volume                     20666(7)
_computing_cell_refinement
;
DIALS 2theta refinement, DIALS 1.7.1-g93fc14f4-release
;
_computing_data_collection       'Diamond GDA'
_computing_data_reduction
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.7.1-g93fc14f4-release
pointless (Evans, P., 2006)
XIA2 0.5.432-ga4ad5612-dials-1.7 (Winter, G., 2010)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Diamond Light Source Beamline I19-1'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22836
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        17.428
_diffrn_reflns_theta_max         17.428
_diffrn_reflns_theta_min         1.279
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.477
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.991036337712
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CCP4 7.0.052: AIMLESS, version 0.6.2 : 15/01/18
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       block
_exptl_crystal_F_000             7936
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.105
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         3798
_refine_ls_number_restraints     1054
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1534
_refine_ls_R_factor_gt           0.1278
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+150.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3265
_refine_ls_wR_factor_ref         0.3485
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2179
_reflns_number_total             3798
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b06182_si_004.cif
_cod_data_source_block           rl3050_sq
_cod_database_code               4128576
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.971
_shelx_estimated_absorpt_t_max   0.971
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'
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 1.000000 0.59327(11) 0.250000 0.1651(15) Uani 1 4 d S T P . .
Pd2 Pd 0.73883(9) 0.34436(6) 0.42856(6) 0.1666(11) Uani 1 1 d . . . . .
Pd3 Pd 1.000000 0.09482(12) 0.250000 0.1618(15) Uani 1 4 d S T P . .
Cl1 Cl 1.000000 0.5182(4) 0.250000 0.194(5) Uani 1 4 d S T P . .
Cl2 Cl 0.8159(3) 0.3402(2) 0.3792(2) 0.207(3) Uani 1 1 d . . . . .
Cl3 Cl 1.000000 0.1703(4) 0.250000 0.188(5) Uani 1 4 d S T P . .
N1 N 1.000000 0.6582(8) 0.250000 0.179(9) Uani 1 4 d DS TU P . .
N2 N 1.000000 0.6052(7) 0.3155(6) 0.184(7) Uani 1 2 d DS TU P A .
N3 N 1.000000 0.4738(6) 0.4425(6) 0.161(6) Uani 1 2 d DS TU P . .
N4 N 0.7736(7) 0.3896(5) 0.4690(5) 0.168(5) Uani 1 1 d D U . . .
N5 N 0.6741(7) 0.3490(5) 0.4691(5) 0.192(6) Uani 1 1 d D U . . .
N6 N 0.6784(8) 0.3004(5) 0.4032(5) 0.168(5) Uani 1 1 d D U . . .
N7 N 0.7200(10) 0.2077(7) 0.250000 0.170(6) Uani 1 2 d DS TU P . .
N8 N 1.000000 0.0299(8) 0.250000 0.166(9) Uani 1 4 d DS TU P . .
N9 N 0.9091(9) 0.0814(7) 0.250000 0.166(6) Uani 1 2 d DS TU P . .
C1 C 1.000000 0.7465(9) 0.250000 0.182(10) Uani 1 4 d DS TU P . .
H1 H 1.000000 0.777902 0.250000 0.218 Uiso 1 4 calc R U P . .
C2 C 1.000000 0.7245(6) 0.2889(4) 0.179(8) Uani 1 2 d DS TU P . .
H2 H 1.000000 0.740232 0.315388 0.215 Uiso 1 2 calc R U P . .
C3 C 1.000000 0.6790(6) 0.2880(4) 0.180(7) Uani 1 2 d DS TU P . .
C4 C 1.000000 0.6464(7) 0.3232(6) 0.183(7) Uani 1 2 d DS TU P . .
H4 H 1.000000 0.656435 0.352157 0.219 Uiso 1 2 calc R U P . .
C5 C 1.000000 0.5730(7) 0.3483(7) 0.178(7) Uani 1 2 d DS TU P . .
C6 C 0.9613(10) 0.5774(8) 0.3830(8) 0.176(8) Uani 0.5 1 d D U P A -1
H6 H 0.934666 0.602053 0.385094 0.211 Uiso 0.5 1 calc R U P A -1
C7 C 0.9620(10) 0.5455(8) 0.4148(8) 0.171(8) Uani 0.5 1 d D U P A -1
H7 H 0.935759 0.548565 0.438891 0.205 Uiso 0.5 1 calc R U P A -1
C8 C 1.000000 0.5092(7) 0.4121(7) 0.168(7) Uani 1 2 d DS TU P . .
C9 C 1.0389(10) 0.5057(8) 0.3770(8) 0.174(8) Uani 0.5 1 d D U P A -1
H9 H 1.065651 0.481126 0.374984 0.209 Uiso 0.5 1 calc R U P A -1
C10 C 1.0394(10) 0.5374(8) 0.3450(8) 0.175(8) Uani 0.5 1 d D U P A -1
H10 H 1.066200 0.534752 0.321109 0.210 Uiso 0.5 1 calc R U P A -1
C11 C 0.9443(4) 0.4520(5) 0.4521(6) 0.166(5) Uani 1 1 d D U . . .
C14 C 0.8318(7) 0.4113(5) 0.4645(5) 0.172(5) Uani 1 1 d D U . . .
C12 C 0.8921(9) 0.4766(8) 0.4596(9) 0.169(6) Uiso 0.5 1 d D U P A 1
H12 H 0.894911 0.507917 0.460655 0.203 Uiso 0.5 1 calc R U P A 1
C13 C 0.8363(11) 0.4568(6) 0.4658(9) 0.171(6) Uiso 0.5 1 d D U P A 1
H13 H 0.801080 0.474319 0.470787 0.205 Uiso 0.5 1 calc R U P A 1
C15 C 0.8840(9) 0.3861(8) 0.4581(9) 0.167(7) Uiso 0.5 1 d D U P A 1
H15 H 0.881215 0.354740 0.458006 0.200 Uiso 0.5 1 calc R U P A 1
C16 C 0.9398(11) 0.4063(7) 0.4518(9) 0.167(7) Uiso 0.5 1 d D U P A 1
H16 H 0.975174 0.388774 0.447305 0.200 Uiso 0.5 1 calc R U P A 1
C12' C 0.8982(10) 0.4569(8) 0.4214(8) 0.173(7) Uiso 0.5 1 d D U P A 2
H12' H 0.904964 0.474208 0.396381 0.208 Uiso 0.5 1 calc R U P A 2
C13' C 0.8426(11) 0.4365(8) 0.4279(7) 0.175(7) Uiso 0.5 1 d D U P A 2
H13' H 0.811290 0.439740 0.407001 0.210 Uiso 0.5 1 calc R U P A 2
C15' C 0.8776(10) 0.4073(8) 0.4945(8) 0.167(6) Uiso 0.5 1 d D U P A 2
H15' H 0.870518 0.390621 0.519884 0.200 Uiso 0.5 1 calc R U P A 2
C16' C 0.9335(11) 0.4272(8) 0.4884(7) 0.167(6) Uiso 0.5 1 d D U P A 2
H16' H 0.964702 0.423801 0.509371 0.201 Uiso 0.5 1 calc R U P A 2
C17 C 0.7397(7) 0.3975(6) 0.5008(6) 0.179(6) Uani 1 1 d D U . . .
H17 H 0.752309 0.417359 0.522705 0.215 Uiso 1 1 calc R U . . .
C18 C 0.6805(7) 0.3754(5) 0.5033(6) 0.202(6) Uani 1 1 d D U . . .
C19 C 0.6370(9) 0.3790(7) 0.5354(6) 0.237(7) Uani 1 1 d D U . . .
H19 H 0.641405 0.398711 0.558954 0.284 Uiso 1 1 calc R U . . .
C20 C 0.5866(10) 0.3519(7) 0.5307(7) 0.253(8) Uani 1 1 d D U . . .
H20 H 0.555642 0.352580 0.552051 0.303 Uiso 1 1 calc R U . . .
C21 C 0.5797(9) 0.3236(7) 0.4957(6) 0.235(7) Uani 1 1 d D U . . .
H21 H 0.544924 0.305073 0.493202 0.282 Uiso 1 1 calc R U . . .
C22 C 0.6250(8) 0.3232(6) 0.4645(5) 0.200(6) Uani 1 1 d D U . . .
C23 C 0.6298(9) 0.2967(6) 0.4249(5) 0.174(6) Uani 1 1 d D U . . .
H23 H 0.597786 0.277695 0.416044 0.209 Uiso 1 1 calc R U . . .
C24 C 0.6851(8) 0.2759(5) 0.3649(5) 0.159(5) Uani 1 1 d D U . . .
C25 C 0.6397(11) 0.2744(9) 0.3344(7) 0.167(8) Uiso 0.5 1 d D U P B 1
H25 H 0.602047 0.289087 0.338982 0.200 Uiso 0.5 1 calc R U P B 1
C26 C 0.6501(10) 0.2509(8) 0.2970(8) 0.168(8) Uiso 0.5 1 d D U P B 1
H26 H 0.618898 0.249722 0.275874 0.202 Uiso 0.5 1 calc R U P B 1
C28 C 0.7500(11) 0.2307(9) 0.3204(7) 0.177(9) Uiso 0.5 1 d D U P B 1
H28 H 0.787494 0.215728 0.315686 0.212 Uiso 0.5 1 calc R U P B 1
C29 C 0.7405(10) 0.2543(8) 0.3581(8) 0.159(8) Uiso 0.5 1 d D U P B 1
H29 H 0.771605 0.255773 0.379325 0.191 Uiso 0.5 1 calc R U P B 1
C29' C 0.6736(12) 0.2310(6) 0.3625(8) 0.159(8) Uiso 0.5 1 d D U P B 2
H29' H 0.659076 0.216024 0.387384 0.191 Uiso 0.5 1 calc R U P B 2
C28' C 0.6826(12) 0.2072(8) 0.3251(6) 0.159(8) Uiso 0.5 1 d D U P B 2
H28' H 0.674232 0.176405 0.324052 0.191 Uiso 0.5 1 calc R U P B 2
C25' C 0.7015(12) 0.2976(8) 0.3273(6) 0.165(8) Uiso 0.5 1 d D U P B 2
H25' H 0.706538 0.328727 0.327619 0.198 Uiso 0.5 1 calc R U P B 2
C26' C 0.7108(12) 0.2747(7) 0.2892(8) 0.171(9) Uiso 0.5 1 d D U P B 2
H26' H 0.721743 0.289888 0.263559 0.205 Uiso 0.5 1 calc R U P B 2
C27 C 0.7039(8) 0.2292(5) 0.2893(3) 0.176(5) Uani 1 1 d D U . . .
C30 C 0.7669(11) 0.1756(8) 0.250000 0.163(7) Uani 1 2 d DS TU P . .
C31 C 0.8155(12) 0.1798(9) 0.2218(7) 0.168(8) Uani 0.5 1 d D U P B -1
H31 H 0.817087 0.203960 0.202404 0.202 Uiso 0.5 1 calc R U P B -1
C32 C 0.8616(12) 0.1488(8) 0.2221(7) 0.170(8) Uani 0.5 1 d D U P B -1
H32 H 0.894745 0.152154 0.202712 0.204 Uiso 0.5 1 calc R U P B -1
C33 C 0.8610(10) 0.1128(7) 0.250000 0.169(7) Uani 1 2 d DS TU P . .
C34 C 0.8112(11) 0.1090(9) 0.2767(7) 0.172(8) Uani 0.5 1 d D U P B -1
H34 H 0.808725 0.084513 0.295624 0.206 Uiso 0.5 1 calc R U P B -1
C35 C 0.7649(12) 0.1396(9) 0.2767(7) 0.173(8) Uani 0.5 1 d D U P B -1
H35 H 0.731207 0.135747 0.295485 0.208 Uiso 0.5 1 calc R U P B -1
C36 C 0.8969(10) 0.0403(7) 0.250000 0.172(7) Uani 1 2 d DS TU P . .
H36 H 0.855829 0.030511 0.250000 0.206 Uiso 1 2 calc R U P B .
C37 C 0.9470(6) 0.0083(6) 0.250000 0.176(7) Uani 1 2 d DS TU P B .
C38 C 0.9452(6) -0.0375(6) 0.250000 0.186(8) Uani 1 2 d DS TU P . .
H38 H 0.907470 -0.052850 0.250000 0.223 Uiso 1 2 calc R U P B .
C39 C 1.000000 -0.0600(9) 0.250000 0.189(11) Uani 1 4 d DS TU P B .
H39 H 1.000000 -0.091352 0.250000 0.226 Uiso 1 4 calc R U P . .
As1 As 0.7351(2) 0.06898(18) 0.12832(16) 0.183(2) Uani 0.5 1 d D . P C 1
F1 F 0.7723(7) 0.1174(3) 0.1173(5) 0.192(8) Uani 0.5 1 d D U P C 1
F2 F 0.6963(8) 0.0210(4) 0.1381(6) 0.215(8) Uani 0.5 1 d D U P C 1
F3 F 0.6827(6) 0.0814(7) 0.0894(3) 0.226(9) Uani 0.5 1 d D U P C 1
F4 F 0.7863(6) 0.0549(7) 0.1676(3) 0.222(8) Uani 0.5 1 d D U P C 1
F5 F 0.6914(5) 0.0956(4) 0.1658(3) 0.224(9) Uani 0.5 1 d D U P C 1
F6 F 0.7789(5) 0.0424(4) 0.0908(3) 0.224(8) Uani 0.5 1 d D U P C 1
As1' As 0.7477(6) 0.0191(5) 0.1271(4) 0.174(5) Uani 0.2 1 d D . P D 2
F1' F 0.7993(19) 0.0594(13) 0.1156(16) 0.211(9) Uiso 0.2 1 d D U P D 2
F2' F 0.6934(18) -0.0203(13) 0.1387(16) 0.222(13) Uiso 0.2 1 d D U P D 2
F3' F 0.702(2) 0.0393(16) 0.0871(12) 0.216(9) Uiso 0.2 1 d D U P D 2
F4' F 0.793(2) -0.0029(16) 0.1671(12) 0.222(13) Uiso 0.2 1 d D U P D 2
F5' F 0.714(2) 0.0523(14) 0.1649(13) 0.217(9) Uiso 0.2 1 d D U P D 2
F6' F 0.781(2) -0.0185(13) 0.0930(13) 0.237(13) Uiso 0.2 1 d D U P D 2
As2 As 0.500000 0.19732(16) 0.44821(15) 0.205(2) Uani 1 2 d S T P . .
F7 F 0.500000 0.1459(10) 0.4442(9) 0.328(16) Uani 1 2 d S T P . .
F8 F 0.4476(9) 0.1971(5) 0.4104(6) 0.265(7) Uani 1 1 d . . . . .
F9 F 0.500000 0.2519(6) 0.4477(6) 0.221(8) Uani 1 2 d S T P . .
F10 F 0.5485(10) 0.1996(6) 0.4842(7) 0.325(10) Uani 1 1 d . U . . .
As3 As 0.500000 0.35766(19) 0.3525(2) 0.218(4) Uani 0.6 2 d DS T P . .
F13 F 0.500000 0.3017(14) 0.3595(15) 0.287(18) Uani 0.6 2 d DS TU P . .
F14 F 0.500000 0.4114(10) 0.3451(11) 0.216(12) Uani 0.6 2 d DS TU P . .
F15 F 0.4410(19) 0.3653(13) 0.3873(13) 0.357(18) Uani 0.6 1 d D U P . .
F16 F 0.4601(12) 0.3489(10) 0.3134(11) 0.296(15) Uani 0.6 1 d D U P . .
C201 C 0.4605(15) 0.5913(11) 0.3664(12) 0.195(9) Uiso 0.5 1 d G U P E -1
H201 H 0.423473 0.607195 0.369387 0.234 Uiso 0.5 1 calc R U P E -1
C202 C 0.4600(15) 0.5453(11) 0.3665(11) 0.195(9) Uiso 0.5 1 d G U P E -1
H202 H 0.422526 0.529903 0.369635 0.234 Uiso 0.5 1 calc R U P E -1
C203 C 0.5142(19) 0.5220(6) 0.3622(7) 0.194(9) Uiso 0.5 1 d G U P E -1
H203 H 0.513770 0.490641 0.362276 0.233 Uiso 0.5 1 calc R U P E -1
C204 C 0.5689(15) 0.5446(11) 0.3577(12) 0.196(9) Uiso 0.5 1 d G U P E -1
H204 H 0.605961 0.528671 0.354669 0.236 Uiso 0.5 1 calc R U P E -1
C205 C 0.5695(15) 0.5905(11) 0.3575(12) 0.197(9) Uiso 0.5 1 d G U P E -1
H205 H 0.606909 0.605962 0.354421 0.236 Uiso 0.5 1 calc R U P E -1
C206 C 0.5153(19) 0.6138(6) 0.3619(8) 0.196(9) Uiso 0.5 1 d G U P E -1
H206 H 0.515666 0.645225 0.361779 0.235 Uiso 0.5 1 calc R U P E -1
C102 C 0.6935(5) 0.2360(6) 0.5150(6) 0.294(13) Uiso 1 1 d D U . . .
H102 H 0.654892 0.226486 0.525139 0.353 Uiso 1 1 calc R U . . .
C101 C 0.7240(7) 0.2702(6) 0.5357(4) 0.298(14) Uiso 1 1 d D U . . .
H101 H 0.706235 0.283886 0.560157 0.358 Uiso 1 1 calc R U . . .
C103 C 0.7196(7) 0.2158(5) 0.4793(5) 0.335(15) Uiso 1 1 d D U . . .
H103 H 0.698826 0.192415 0.465142 0.402 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1435 0.1514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.0617 0.9685 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.1095 1.9130 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0168 0.0099 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 Pd1 N2 80.0(5) . 10_556
N1 Pd1 N2 80.0(5) . .
N2 Pd1 N2 159.9(11) 10_556 .
N1 Pd1 Cl1 180.0 . .
N2 Pd1 Cl1 100.0(5) 10_556 .
N2 Pd1 Cl1 100.0(5) . .
N5 Pd2 N4 79.5(7) . .
N5 Pd2 N6 79.6(7) . .
N4 Pd2 N6 159.1(6) . .
N5 Pd2 Cl2 178.7(5) . .
N4 Pd2 Cl2 100.2(5) . .
N6 Pd2 Cl2 100.7(5) . .
N8 Pd3 N9 78.5(6) . .
N8 Pd3 N9 78.5(6) . 3_755
N9 Pd3 N9 156.9(11) . 3_755
N8 Pd3 Cl3 180.0 . .
N9 Pd3 Cl3 101.5(6) . .
N9 Pd3 Cl3 101.5(6) 3_755 .
C3 N1 C3 124(2) . 10_556
C3 N1 Pd1 117.9(10) . .
C3 N1 Pd1 117.9(10) 10_556 .
C4 N2 C5 122.7(18) . .
C4 N2 Pd1 110.9(14) . .
C5 N2 Pd1 126.3(15) . .
C11 N3 C11 118.8(13) . 12_755
C11 N3 C8 119.1(8) . .
C11 N3 C8 119.1(8) 12_755 .
C17 N4 C14 120.8(13) . .
C17 N4 Pd2 113.4(12) . .
C14 N4 Pd2 125.8(10) . .
C18 N5 C22 121.3(15) . .
C18 N5 Pd2 119.4(13) . .
C22 N5 Pd2 119.0(12) . .
C23 N6 C24 119.5(15) . .
C23 N6 Pd2 113.4(12) . .
C24 N6 Pd2 127.0(12) . .
C30 N7 C27 119.5(8) . .
C30 N7 C27 119.5(8) . 10_556
C27 N7 C27 117.6(13) . 10_556
C37 N8 C37 121(2) . 3_755
C37 N8 Pd3 119.4(11) . .
C37 N8 Pd3 119.4(11) 3_755 .
C36 N9 C33 120.0(18) . .
C36 N9 Pd3 113.7(15) . .
C33 N9 Pd3 126.4(15) . .
C2 C1 C2 122(2) 10_556 .
C2 C1 H1 118.8 10_556 .
C2 C1 H1 118.8 . .
C3 C2 C1 117.6(16) . .
C3 C2 H2 121.2 . .
C1 C2 H2 121.2 . .
N1 C3 C2 119.1(14) . .
N1 C3 C4 110.1(14) . .
C2 C3 C4 130.8(14) . .
N2 C4 C3 121.1(19) . .
N2 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
C6 C5 C10 121.2(17) . .
C6 C5 N2 119.9(15) . .
C10 C5 N2 118.8(15) . .
C5 C6 C7 119(2) . .
C5 C6 H6 120.5 . .
C7 C6 H6 120.5 . .
C6 C7 C8 121(2) . .
C6 C7 H7 119.3 . .
C8 C7 H7 119.3 . .
C7 C8 C9 118.5(17) . .
C7 C8 N3 123.8(17) . .
C9 C8 N3 117.6(17) . .
C10 C9 C8 121(2) . .
C10 C9 H9 119.4 . .
C8 C9 H9 119.4 . .
C9 C10 C5 119(2) . .
C9 C10 H10 120.7 . .
C5 C10 H10 120.7 . .
C12 C11 C16 118.6(15) . .
C16' C11 C12' 119.6(15) . .
C16' C11 N3 124.9(15) . .
C12 C11 N3 119.8(15) . .
C16 C11 N3 121.5(15) . .
C12' C11 N3 115.5(15) . .
C13 C14 C15 119.6(15) . .
C15' C14 C13' 118.6(15) . .
C15' C14 N4 122.8(15) . .
C13 C14 N4 120.9(14) . .
C15 C14 N4 119.5(14) . .
C13' C14 N4 118.6(15) . .
C13 C12 C11 122(2) . .
C13 C12 H12 119.2 . .
C11 C12 H12 119.2 . .
C12 C13 C14 120(2) . .
C12 C13 H13 120.2 . .
C14 C13 H13 120.2 . .
C16 C15 C14 120(2) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C15 C16 C11 120(2) . .
C15 C16 H16 119.9 . .
C11 C16 H16 119.9 . .
C13' C12' C11 119(2) . .
C13' C12' H12' 120.3 . .
C11 C12' H12' 120.3 . .
C12' C13' C14 121(2) . .
C12' C13' H13' 119.5 . .
C14 C13' H13' 119.5 . .
C14 C15' C16' 121(2) . .
C14 C15' H15' 119.4 . .
C16' C15' H15' 119.4 . .
C11 C16' C15' 120(2) . .
C11 C16' H16' 119.9 . .
C15' C16' H16' 119.9 . .
N4 C17 C18 118.6(16) . .
N4 C17 H17 120.7 . .
C18 C17 H17 120.7 . .
N5 C18 C19 123.2(15) . .
N5 C18 C17 109.0(15) . .
C19 C18 C17 127.8(16) . .
C20 C19 C18 115.3(17) . .
C20 C19 H19 122.4 . .
C18 C19 H19 122.4 . .
C19 C20 C21 122.2(18) . .
C19 C20 H20 118.9 . .
C21 C20 H20 118.9 . .
C22 C21 C20 118.3(17) . .
C22 C21 H21 120.9 . .
C20 C21 H21 120.9 . .
N5 C22 C21 119.7(15) . .
N5 C22 C23 110.5(15) . .
C21 C22 C23 129.8(16) . .
N6 C23 C22 117.3(16) . .
N6 C23 H23 121.3 . .
C22 C23 H23 121.3 . .
C29' C24 C25' 117.8(15) . .
C25 C24 C29 120.7(15) . .
C25 C24 N6 121.6(16) . .
C29' C24 N6 122.8(15) . .
C25' C24 N6 119.4(15) . .
C29 C24 N6 117.6(16) . .
C24 C25 C26 119(2) . .
C24 C25 H25 120.7 . .
C26 C25 H25 120.7 . .
C27 C26 C25 122(2) . .
C27 C26 H26 118.8 . .
C25 C26 H26 118.8 . .
C29 C28 C27 119(2) . .
C29 C28 H28 120.3 . .
C27 C28 H28 120.3 . .
C28 C29 C24 120(2) . .
C28 C29 H29 120.0 . .
C24 C29 H29 120.0 . .
C28' C29' C24 122(2) . .
C28' C29' H29' 119.0 . .
C24 C29' H29' 119.0 . .
C27 C28' C29' 118.5(19) . .
C27 C28' H28' 120.8 . .
C29' C28' H28' 120.8 . .
C26' C25' C24 121(2) . .
C26' C25' H25' 119.3 . .
C24 C25' H25' 119.3 . .
C27 C26' C25' 118.5(19) . .
C27 C26' H26' 120.7 . .
C25' C26' H26' 120.7 . .
C28' C27 C26' 121.3(14) . .
C26 C27 C28 119.0(15) . .
C26 C27 N7 125.5(16) . .
C28' C27 N7 123.7(16) . .
C26' C27 N7 115.0(16) . .
C28 C27 N7 115.2(15) . .
C35 C30 C31 118.7(17) . .
C35 C30 N7 121.6(19) . .
C31 C30 N7 119.7(18) . .
C32 C31 C30 120(2) . .
C32 C31 H31 120.0 . .
C30 C31 H31 120.0 . .
C31 C32 C33 122(2) . .
C31 C32 H32 119.0 . .
C33 C32 H32 119.0 . .
C34 C33 C32 116.5(17) . .
C34 C33 N9 122.3(16) . .
C32 C33 N9 121.2(16) . .
C35 C34 C33 122(2) . .
C35 C34 H34 118.9 . .
C33 C34 H34 118.9 . .
C30 C35 C34 121(2) . .
C30 C35 H35 119.6 . .
C34 C35 H35 119.6 . .
N9 C36 C37 119(2) . .
N9 C36 H36 120.3 . .
C37 C36 H36 120.3 . .
N8 C37 C38 121.1(15) . .
N8 C37 C36 109.1(15) . .
C38 C37 C36 129.7(14) . .
C39 C38 C37 117.8(16) . .
C39 C38 H38 121.1 . .
C37 C38 H38 121.1 . .
C38 C39 C38 121(2) 3_755 .
C38 C39 H39 119.5 3_755 .
C38 C39 H39 119.5 . .
F6 As1 F1 90.01(4) . .
F6 As1 F4 90.00(4) . .
F1 As1 F4 92.5(11) . .
F6 As1 F3 90.00(4) . .
F1 As1 F3 89.5(11) . .
F4 As1 F3 178.0(12) . .
F6 As1 F2 90.00(4) . .
F1 As1 F2 178.2(11) . .
F4 As1 F2 89.3(11) . .
F3 As1 F2 88.7(11) . .
F6 As1 F5 179.99(7) . .
F1 As1 F5 90.00(4) . .
F4 As1 F5 89.99(4) . .
F3 As1 F5 90.00(4) . .
F2 As1 F5 89.99(4) . .
F1' As1' F3' 88.7(19) . .
F1' As1' F5' 90.6(17) . .
F3' As1' F5' 92.1(17) . .
F1' As1' F6' 93.6(17) . .
F3' As1' F6' 92.0(17) . .
F5' As1' F6' 174(2) . .
F1' As1' F2' 178(2) . .
F3' As1' F2' 89.8(18) . .
F5' As1' F2' 87.9(17) . .
F6' As1' F2' 87.9(16) . .
F1' As1' F4' 92.3(19) . .
F3' As1' F4' 178(2) . .
F5' As1' F4' 89.0(17) . .
F6' As1' F4' 86.8(16) . .
F2' As1' F4' 89.1(19) . .
F10 As2 F10 87.1(17) 12_655 .
F10 As2 F7 95.9(10) 12_655 .
F10 As2 F7 95.9(10) . .
F10 As2 F8 177.6(9) 12_655 12_655
F10 As2 F8 92.1(11) . 12_655
F7 As2 F8 86.5(9) . 12_655
F10 As2 F8 92.1(11) 12_655 .
F10 As2 F8 177.6(9) . .
F7 As2 F8 86.5(9) . .
F8 As2 F8 88.7(12) 12_655 .
F10 As2 F9 87.8(9) 12_655 .
F10 As2 F9 87.9(9) . .
F7 As2 F9 174.8(13) . .
F8 As2 F9 89.8(8) 12_655 .
F8 As2 F9 89.8(8) . .
F16 As3 F16 70(2) . 12_655
F16 As3 F14 93.5(16) . .
F16 As3 F14 93.5(16) 12_655 .
F16 As3 F15 95.4(18) . .
F16 As3 F15 165.7(18) 12_655 .
F14 As3 F15 87.4(15) . .
F16 As3 F15 165.7(18) . 12_655
F16 As3 F15 95.4(18) 12_655 12_655
F14 As3 F15 87.4(15) . 12_655
F15 As3 F15 99(3) . 12_655
F16 As3 F13 86.0(17) . .
F16 As3 F13 86.0(17) 12_655 .
F14 As3 F13 179(2) . .
F15 As3 F13 93.0(16) . .
F15 As3 F13 93.0(16) 12_655 .
As3 F16 F16 54.8(11) . 12_655
C202 C201 C206 120.0 . .
C202 C201 H201 120.0 . .
C206 C201 H201 120.0 . .
C203 C202 C201 120.0 . .
C203 C202 H202 120.0 . .
C201 C202 H202 120.0 . .
C202 C203 C204 120.0 . .
C202 C203 H203 120.0 . .
C204 C203 H203 120.0 . .
C203 C204 C205 120.0 . .
C203 C204 H204 120.0 . .
C205 C204 H204 120.0 . .
C206 C205 C204 120.0 . .
C206 C205 H205 120.0 . .
C204 C205 H205 120.0 . .
C205 C206 C201 120.0 . .
C205 C206 H206 120.0 . .
C201 C206 H206 120.0 . .
C101 C102 C103 120.01(5) . .
C101 C102 H102 120.0 . .
C103 C102 H102 120.0 . .
C103 C101 C102 120.00(5) 13_656 .
C103 C101 H101 120.0 13_656 .
C102 C101 H101 120.0 . .
C101 C103 C102 120.00(5) 13_656 .
C101 C103 H103 120.0 13_656 .
C102 C103 H103 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N1 1.97(3) .
Pd1 N2 2.07(2) 10_556
Pd1 N2 2.07(2) .
Pd1 Cl1 2.274(13) .
Pd2 N5 1.906(17) .
Pd2 N4 2.010(15) .
Pd2 N6 2.038(16) .
Pd2 Cl2 2.288(7) .
Pd3 N8 1.96(3) .
Pd3 N9 2.04(2) .
Pd3 N9 2.04(2) 3_755
Pd3 Cl3 2.284(14) .
N1 C3 1.339(10) .
N1 C3 1.339(10) 10_556
N2 C4 1.272(16) .
N2 C5 1.412(11) .
N3 C11 1.422(6) .
N3 C11 1.422(6) 12_755
N3 C8 1.428(10) .
N4 C17 1.261(10) .
N4 C14 1.444(6) .
N5 C18 1.337(10) .
N5 C22 1.338(11) .
N6 C23 1.268(15) .
N6 C24 1.410(10) .
N7 C30 1.416(10) .
N7 C27 1.428(6) .
N7 C27 1.428(6) 10_556
N8 C37 1.335(10) .
N8 C37 1.335(10) 3_755
N9 C36 1.270(16) .
N9 C33 1.421(11) .
C1 C2 1.382(8) 10_556
C1 C2 1.382(8) .
C1 H1 0.9500 .
C2 C3 1.380(11) .
C2 H2 0.9500 .
C3 C4 1.471(9) .
C4 H4 0.9500 .
C5 C6 1.380(12) .
C5 C10 1.386(12) .
C6 C7 1.381(10) .
C6 H6 0.9500 .
C7 C8 1.383(13) .
C7 H7 0.9500 .
C8 C9 1.391(13) .
C9 C10 1.383(10) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C16' 1.378(13) .
C11 C12 1.386(13) .
C11 C16 1.389(13) .
C11 C12' 1.398(13) .
C14 C15' 1.376(12) .
C14 C13 1.382(12) .
C14 C15 1.390(12) .
C14 C13' 1.392(12) .
C12 C13 1.377(10) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C15 C16 1.383(10) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C12' C13' 1.382(10) .
C12' H12' 0.9500 .
C13' H13' 0.9500 .
C15' C16' 1.381(10) .
C15' H15' 0.9500 .
C16' H16' 0.9500 .
C17 C18 1.463(9) .
C17 H17 0.9500 .
C18 C19 1.386(11) .
C19 C20 1.386(12) .
C19 H19 0.9500 .
C20 C21 1.393(12) .
C20 H20 0.9500 .
C21 C22 1.390(11) .
C21 H21 0.9500 .
C22 C23 1.472(9) .
C23 H23 0.9500 .
C24 C25 1.376(12) .
C24 C29' 1.386(12) .
C24 C25' 1.389(12) .
C24 C29 1.396(12) .
C25 C26 1.383(10) .
C25 H25 0.9500 .
C26 C27 1.371(13) .
C26 H26 0.9500 .
C28 C29 1.392(10) .
C28 C27 1.401(13) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C29' C28' 1.383(10) .
C29' H29' 0.9500 .
C28' C27 1.381(13) .
C28' H28' 0.9500 .
C25' C26' 1.388(10) .
C25' H25' 0.9500 .
C26' C27 1.385(13) .
C26' H26' 0.9500 .
C30 C35 1.370(13) .
C30 C31 1.387(13) .
C31 C32 1.379(10) .
C31 H31 0.9500 .
C32 C33 1.394(12) .
C32 H32 0.9500 .
C33 C34 1.377(12) .
C34 C35 1.373(10) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 C37 1.467(9) .
C36 H36 0.9500 .
C37 C38 1.385(11) .
C38 C39 1.383(8) .
C38 H38 0.9500 .
C39 H39 0.9500 .
As1 F6 1.712(8) .
As1 F1 1.712(8) .
As1 F4 1.712(8) .
As1 F3 1.712(8) .
As1 F2 1.712(8) .
As1 F5 1.712(8) .
As1' F1' 1.703(19) .
As1' F3' 1.708(19) .
As1' F5' 1.715(19) .
As1' F6' 1.72(2) .
As1' F2' 1.72(2) .
As1' F4' 1.729(19) .
As2 F10 1.55(2) 12_655
As2 F10 1.55(2) .
As2 F7 1.56(3) .
As2 F8 1.646(18) 12_655
As2 F8 1.646(18) .
As2 F9 1.652(19) .
As3 F16 1.52(3) .
As3 F16 1.52(3) 12_655
As3 F14 1.64(3) .
As3 F15 1.71(4) .
As3 F15 1.71(4) 12_655
As3 F13 1.71(4) .
F16 F16 1.75(5) 12_655
C201 C202 1.3900 .
C201 C206 1.3900 .
C201 H201 0.9500 .
C202 C203 1.3900 .
C202 H202 0.9500 .
C203 C204 1.3900 .
C203 H203 0.9500 .
C204 C205 1.3900 .
C204 H204 0.9500 .
C205 C206 1.3900 .
C205 H205 0.9500 .
C206 H206 0.9500 .
C102 C101 1.3900(9) .
C102 C103 1.3901(9) .
C102 H102 0.9500 .
C101 C103 1.3900(7) 13_656
C101 H101 0.9500 .
C103 H103 0.9500 .
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_4
C2 C1 C2 C3 0.000(5) 10_556 .
C3 N1 C3 C2 0.000(4) 10_556 .
Pd1 N1 C3 C2 180.000(6) . .
C3 N1 C3 C4 180.000(6) 10_556 .
Pd1 N1 C3 C4 0.000(6) . .
C1 C2 C3 N1 0.000(5) . .
C1 C2 C3 C4 180.000(4) . .
C5 N2 C4 C3 180.000(6) . .
Pd1 N2 C4 C3 0.000(7) . .
N1 C3 C4 N2 0.000(6) . .
C2 C3 C4 N2 180.000(7) . .
C4 N2 C5 C6 45.2(13) . .
Pd1 N2 C5 C6 -134.8(13) . .
C4 N2 C5 C10 -134.6(13) . .
Pd1 N2 C5 C10 45.4(13) . .
C10 C5 C6 C7 -0.3(18) . .
N2 C5 C6 C7 179.9(17) . .
C5 C6 C7 C8 -1(2) . .
C6 C7 C8 C9 1(2) . .
C6 C7 C8 N3 -176(2) . .
C11 N3 C8 C7 53(3) . .
C11 N3 C8 C7 -146.5(19) 12_755 .
C11 N3 C8 C9 -123.9(19) . .
C11 N3 C8 C9 36(3) 12_755 .
C7 C8 C9 C10 -0.8(19) . .
N3 C8 C9 C10 176.6(19) . .
C8 C9 C10 C5 0(2) . .
C6 C5 C10 C9 0.7(18) . .
N2 C5 C10 C9 -179.4(17) . .
C11 N3 C11 C16' 40(3) 12_755 .
C8 N3 C11 C16' -160(2) . .
C11 N3 C11 C12 154.3(17) 12_755 .
C8 N3 C11 C12 -45(3) . .
C11 N3 C11 C16 -29(3) 12_755 .
C8 N3 C11 C16 131(2) . .
C11 N3 C11 C12' -140.2(18) 12_755 .
C8 N3 C11 C12' 20(3) . .
C17 N4 C14 C15' 60(2) . .
Pd2 N4 C14 C15' -118.5(15) . .
C17 N4 C14 C13 -54(2) . .
Pd2 N4 C14 C13 127.5(15) . .
C17 N4 C14 C15 127.1(19) . .
Pd2 N4 C14 C15 -51.3(18) . .
C17 N4 C14 C13' -121.4(19) . .
Pd2 N4 C14 C13' 60.2(17) . .
C16 C11 C12 C13 -2(2) . .
N3 C11 C12 C13 175.0(19) . .
C11 C12 C13 C14 0(2) . .
C15 C14 C13 C12 1.4(18) . .
N4 C14 C13 C12 -177.4(17) . .
C13 C14 C15 C16 -1.7(18) . .
N4 C14 C15 C16 177.1(17) . .
C14 C15 C16 C11 0(2) . .
C12 C11 C16 C15 1.4(19) . .
N3 C11 C16 C15 -175.2(19) . .
C16' C11 C12' C13' -0.6(19) . .
N3 C11 C12' C13' 179.4(19) . .
C11 C12' C13' C14 0(2) . .
C15' C14 C13' C12' 0.5(18) . .
N4 C14 C13' C12' -178.2(16) . .
C13' C14 C15' C16' -1.1(18) . .
N4 C14 C15' C16' 177.6(17) . .
C12' C11 C16' C15' 0.1(19) . .
N3 C11 C16' C15' -179.9(19) . .
C14 C15' C16' C11 1(2) . .
C14 N4 C17 C18 178.6(12) . .
Pd2 N4 C17 C18 -2.8(19) . .
C22 N5 C18 C19 -1.8(17) . .
Pd2 N5 C18 C19 -176.7(13) . .
C22 N5 C18 C17 176.7(14) . .
Pd2 N5 C18 C17 1.9(14) . .
N4 C17 C18 N5 0.8(18) . .
N4 C17 C18 C19 179.3(15) . .
N5 C18 C19 C20 2.4(17) . .
C17 C18 C19 C20 -175.9(17) . .
C18 C19 C20 C21 -1.2(19) . .
C19 C20 C21 C22 -0.5(19) . .
C18 N5 C22 C21 -0.1(17) . .
Pd2 N5 C22 C21 174.8(12) . .
C18 N5 C22 C23 -178.6(14) . .
Pd2 N5 C22 C23 -3.7(15) . .
C20 C21 C22 N5 1.2(17) . .
C20 C21 C22 C23 179.4(17) . .
C24 N6 C23 C22 -179.7(13) . .
Pd2 N6 C23 C22 -1.3(19) . .
N5 C22 C23 N6 3.2(18) . .
C21 C22 C23 N6 -175.1(16) . .
C23 N6 C24 C25 47(2) . .
Pd2 N6 C24 C25 -130.8(15) . .
C23 N6 C24 C29' -49(2) . .
Pd2 N6 C24 C29' 132.6(16) . .
C23 N6 C24 C25' 128.1(19) . .
Pd2 N6 C24 C25' -50(2) . .
C23 N6 C24 C29 -134.9(19) . .
Pd2 N6 C24 C29 47.1(18) . .
C29 C24 C25 C26 0.1(18) . .
N6 C24 C25 C26 177.9(17) . .
C24 C25 C26 C27 0(2) . .
C27 C28 C29 C24 1(2) . .
C25 C24 C29 C28 -0.4(18) . .
N6 C24 C29 C28 -178.3(17) . .
C25' C24 C29' C28' 5.1(19) . .
N6 C24 C29' C28' -177.5(18) . .
C24 C29' C28' C27 0(2) . .
C29' C24 C25' C26' -4.9(19) . .
N6 C24 C25' C26' 177.6(18) . .
C24 C25' C26' C27 -1(2) . .
C25 C26 C27 C28 0(2) . .
C25 C26 C27 N7 -174(2) . .
C29' C28' C27 C26' -6.0(19) . .
C29' C28' C27 N7 174.3(18) . .
C25' C26' C27 C28' 6.2(19) . .
C25' C26' C27 N7 -174.1(18) . .
C29 C28 C27 C26 -0.5(19) . .
C29 C28 C27 N7 174.3(18) . .
C30 N7 C27 C26 -160(2) . .
C27 N7 C27 C26 40(3) 10_556 .
C30 N7 C27 C28' -60(3) . .
C27 N7 C27 C28' 140.5(18) 10_556 .
C30 N7 C27 C26' 120(2) . .
C27 N7 C27 C26' -39(3) 10_556 .
C30 N7 C27 C28 25(3) . .
C27 N7 C27 C28 -134.1(19) 10_556 .
C27 N7 C30 C35 55(3) . .
C27 N7 C30 C35 -146(2) 10_556 .
C27 N7 C30 C31 -126(2) . .
C27 N7 C30 C31 33(3) 10_556 .
C35 C30 C31 C32 -2(2) . .
N7 C30 C31 C32 179(2) . .
C30 C31 C32 C33 0(2) . .
C31 C32 C33 C34 1.6(18) . .
C31 C32 C33 N9 -179.6(18) . .
C36 N9 C33 C34 45.4(14) . .
Pd3 N9 C33 C34 -134.6(14) . .
C36 N9 C33 C32 -133.3(14) . .
Pd3 N9 C33 C32 46.7(14) . .
C32 C33 C34 C35 -1.5(18) . .
N9 C33 C34 C35 179.7(18) . .
C31 C30 C35 C34 2(2) . .
N7 C30 C35 C34 -179(2) . .
C33 C34 C35 C30 0(2) . .
C33 N9 C36 C37 180.0 . .
Pd3 N9 C36 C37 0.0 . .
C37 N8 C37 C38 0.0 3_755 .
Pd3 N8 C37 C38 180.0 . .
C37 N8 C37 C36 180.0 3_755 .
Pd3 N8 C37 C36 0.0 . .
N9 C36 C37 N8 0.0 . .
N9 C36 C37 C38 180.0 . .
N8 C37 C38 C39 0.0 . .
C36 C37 C38 C39 180.0 . .
C37 C38 C39 C38 0.0 . 3_755
F14 As3 F16 F16 92.5(11) . 12_655
F15 As3 F16 F16 -179.8(16) . 12_655
F15 As3 F16 F16 -1(6) 12_655 12_655
F13 As3 F16 F16 -87.2(12) . 12_655
C206 C201 C202 C203 0.0 . .
C201 C202 C203 C204 0.0 . .
C202 C203 C204 C205 0.0 . .
C203 C204 C205 C206 0.0 . .
C204 C205 C206 C201 0.0 . .
C202 C201 C206 C205 0.0 . .
C103 C102 C101 C103 0(4) . 13_656
C101 C102 C103 C101 0(4) . 13_656
