#------------------------------------------------------------------------------
#$Date: 2021-09-14 01:15:23 +0300 (Tue, 14 Sep 2021) $
#$Revision: 269116 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/46/1564617.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_1564617
loop_
_publ_author_name
'Sun, Qingqing'
'Escobar, Luis'
'de Jong, Jorn'
'Ballester, Pablo'
_publ_section_title
;
 Self-Assembly of a Water-Soluble Endohedrally Functionalized Coordination
 Cage Including Polar Guests
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC03751J
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_sum            'C135 H110.5 B2 Cl8 F8 N10 O6 Pd'
_chemical_formula_weight         2532.45
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-02 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0137(2)
_cell_length_b                   27.1723(5)
_cell_length_c                   34.8441(6)
_cell_measurement_reflns_used    37536
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.4680
_cell_measurement_theta_min      2.2290
_cell_volume                     12321.3(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.12b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.12b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.12b (Rigaku OD, 2015)'
_computing_molecular_graphics
'shelXle (Hübschle, Sheldrick and Dittirch, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    Sir2019
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  '1/4chi goniometer'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_radiation_monochromator  'Confocal Max Flux optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            151006
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.627
_diffrn_reflns_theta_min         2.245
_diffrn_source                   'Microfocus rotating anode X-ray tube'
_diffrn_source_current           24
_diffrn_source_power             50
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Rigaku MicroMax-007HF'
_exptl_absorpt_coefficient_mu    0.397
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       Block
_exptl_crystal_F_000             5210
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details
;
 Flack x determined using 6573 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2529
_refine_ls_number_reflns         26292
_refine_ls_number_restraints     3970
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1131P)²+2.7332P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1793
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.885
_reflns_number_gt                18492
_reflns_number_total             26292
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc03751j3.cif
_cod_data_source_block           qsun-c5
_cod_original_formula_sum        'C135 H110.50 B2 Cl8 F8 N10 O6 Pd'
_cod_database_code               1564617
_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   0.943
_shelx_estimated_absorpt_t_max   0.980
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, 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 0.34838(4) 0.23291(2) 0.28799(2) 0.02987(13) Uani 1 1 d . . . . .
N1 N 0.2183(5) 0.5301(2) 0.68715(17) 0.0394(14) Uani 1 1 d . . . . .
H1 H 0.197986 0.538001 0.663858 0.047 Uiso 1 1 calc R U . . .
C1 C 0.2980(6) 0.5524(3) 0.7064(2) 0.0469(18) Uani 1 1 d . . . . .
O1 O 0.3169(4) 0.16280(18) 0.43588(13) 0.0474(13) Uani 1 1 d . . . . .
C2 C 0.3022(7) 0.5302(3) 0.7418(2) 0.054(2) Uani 1 1 d . . . . .
H2 H 0.348404 0.538253 0.761916 0.065 Uiso 1 1 calc R U . . .
N2 N -0.0074(5) 0.5192(2) 0.64975(17) 0.0390(13) Uani 1 1 d . . . . .
H2A H 0.043478 0.520315 0.633140 0.047 Uiso 1 1 calc R U . . .
O2 O -0.0125(5) 0.3339(2) 0.30023(14) 0.0606(17) Uani 1 1 d . . . . .
C3 C 0.2271(6) 0.4940(3) 0.7429(2) 0.053(2) Uani 1 1 d . . . . .
H3 H 0.214150 0.472561 0.763876 0.064 Uiso 1 1 calc R U . . .
N3 N 0.0254(5) 0.6226(2) 0.60250(16) 0.0419(14) Uani 1 1 d . . . . .
H3A H 0.068543 0.597644 0.602107 0.050 Uiso 1 1 calc R U . . .
C4 C 0.1752(5) 0.4942(2) 0.7092(2) 0.0423(16) Uani 1 1 d . . . . .
N4 N 0.2556(5) 0.6308(2) 0.63804(16) 0.0426(14) Uani 1 1 d . . . . .
H4 H 0.236518 0.603553 0.626337 0.051 Uiso 1 1 calc R U . . .
N5 N 0.3040(4) 0.17131(18) 0.31670(14) 0.0287(11) Uani 1 1 d . . . . .
C5 C 0.0867(6) 0.4624(3) 0.6952(2) 0.0416(17) Uani 1 1 d . . . . .
N6 N 0.2078(4) 0.2348(2) 0.26273(14) 0.0314(11) Uani 1 1 d . . . . .
C6 C 0.1181(6) 0.4311(2) 0.6601(3) 0.0479(19) Uani 1 1 d . . . . .
C7 C 0.2215(6) 0.4214(3) 0.6510(3) 0.0476(19) Uani 1 1 d . . . . .
H7 H 0.274628 0.435882 0.665948 0.057 Uiso 1 1 calc R U . . .
N7 N 0.3921(4) 0.29445(19) 0.25995(15) 0.0319(12) Uani 1 1 d . . . . .
C8 C 0.2464(6) 0.3912(3) 0.6207(3) 0.057(2) Uani 1 1 d . . . . .
H8 H 0.316651 0.384643 0.615296 0.069 Uiso 1 1 calc R U . . .
N8 N 0.4857(4) 0.2318(2) 0.31572(15) 0.0340(11) Uani 1 1 d . . . . .
C9 C 0.1705(7) 0.3700(3) 0.5979(3) 0.061(2) Uani 1 1 d . . . . .
C10 C 0.0685(7) 0.3781(3) 0.6075(3) 0.059(2) Uani 1 1 d . . . . .
H10 H 0.015727 0.362849 0.592933 0.071 Uiso 1 1 calc R U . . .
C11 C 0.0422(6) 0.4084(3) 0.6383(3) 0.051(2) Uani 1 1 d . . . . .
H11 H -0.028094 0.413603 0.644454 0.061 Uiso 1 1 calc R U . . .
C12 C 0.1972(7) 0.3374(3) 0.5672(3) 0.074(3) Uani 1 1 d . . . . .
C13 C 0.2225(7) 0.3081(4) 0.5440(4) 0.081(3) Uani 1 1 d . . . . .
C14 C 0.2477(7) 0.2715(3) 0.5153(3) 0.071(3) Uani 1 1 d . . . . .
C15 C 0.3371(6) 0.2467(2) 0.5164(2) 0.0433(17) Uani 1 1 d . . . . .
H15 H 0.386126 0.254333 0.535655 0.052 Uiso 1 1 calc R U . . .
C16 C 0.3588(6) 0.2102(3) 0.4897(2) 0.0460(17) Uani 1 1 d . . . . .
H16 H 0.422689 0.193346 0.490791 0.055 Uiso 1 1 calc R U . . .
C17 C 0.2888(6) 0.1984(2) 0.4619(2) 0.0417(17) Uani 1 1 d . . . . .
C20 C 0.2366(7) 0.1352(3) 0.4176(2) 0.054(2) Uani 1 1 d . . . . .
H20A H 0.169609 0.151301 0.422416 0.064 Uiso 1 1 calc R U . . .
H20B H 0.233953 0.101628 0.428575 0.064 Uiso 1 1 calc R U . . .
C21 C 0.2549(5) 0.1321(2) 0.37546(19) 0.0343(15) Uani 1 1 d . . . . .
C22 C 0.2288(5) 0.0900(2) 0.3547(2) 0.0365(15) Uani 1 1 d . . . . .
H22 H 0.201085 0.062183 0.367518 0.044 Uiso 1 1 calc R U . . .
C23 C 0.2429(5) 0.0888(2) 0.31610(19) 0.0359(15) Uani 1 1 d . . . . .
H23 H 0.227389 0.059803 0.301993 0.043 Uiso 1 1 calc R U . . .
C24 C 0.2804(5) 0.1303(2) 0.29740(17) 0.0337(15) Uani 1 1 d . . . . .
H24 H 0.289333 0.129447 0.270353 0.040 Uiso 1 1 calc R U . . .
C25 C 0.2906(5) 0.1725(2) 0.35503(17) 0.0284(13) Uani 1 1 d . . . . .
H25 H 0.305973 0.201992 0.368524 0.034 Uiso 1 1 calc R U . . .
C26 C 0.0542(7) 0.4284(3) 0.7277(3) 0.057(2) Uani 1 1 d . . . . .
H26A H -0.002703 0.407521 0.719023 0.086 Uiso 1 1 calc R U . . .
H26B H 0.031803 0.448117 0.749701 0.086 Uiso 1 1 calc R U . . .
H26C H 0.112366 0.407679 0.735222 0.086 Uiso 1 1 calc R U . . .
C27 C -0.0057(5) 0.4949(2) 0.6840(2) 0.0370(16) Uani 1 1 d . . . . .
C28 C -0.0951(5) 0.5032(3) 0.7027(2) 0.0446(18) Uani 1 1 d . . . . .
H28 H -0.113455 0.491733 0.727496 0.053 Uiso 1 1 calc R U . . .
C29 C -0.1568(7) 0.5328(2) 0.6775(2) 0.0468(17) Uani 1 1 d . . . . .
H29 H -0.224542 0.544202 0.682436 0.056 Uiso 1 1 calc R U . . .
C30 C -0.1008(5) 0.5417(2) 0.6454(2) 0.0397(17) Uani 1 1 d . . . . .
C31 C -0.1308(6) 0.5689(3) 0.6082(2) 0.0454(18) Uani 1 1 d . . . . .
C32 C -0.1057(6) 0.5382(3) 0.5730(2) 0.051(2) Uani 1 1 d . . . . .
C33 C -0.1118(6) 0.4865(3) 0.5736(3) 0.055(2) Uani 1 1 d . . . . .
H33 H -0.124091 0.470124 0.597289 0.066 Uiso 1 1 calc R U . . .
C34 C -0.1002(8) 0.4590(3) 0.5405(3) 0.064(2) Uani 1 1 d . . . . .
H34 H -0.103886 0.424146 0.541913 0.077 Uiso 1 1 calc R U . . .
C35 C -0.0836(7) 0.4810(3) 0.5055(3) 0.057(2) Uani 1 1 d . . . . .
C36 C -0.0793(8) 0.5327(4) 0.5044(3) 0.065(2) Uani 1 1 d . . . . .
H36 H -0.069411 0.548854 0.480543 0.078 Uiso 1 1 calc R U . . .
C37 C -0.0893(7) 0.5605(3) 0.5376(2) 0.057(2) Uani 1 1 d . . . . .
H37 H -0.084867 0.595305 0.536150 0.068 Uiso 1 1 calc R U . . .
C38 C -0.0754(7) 0.4536(3) 0.4699(3) 0.061(2) Uani 1 1 d . . . . .
C39 C -0.0713(7) 0.4305(3) 0.4409(3) 0.060(2) Uani 1 1 d . . . . .
C40 C -0.0625(7) 0.4048(3) 0.4048(2) 0.052(2) Uani 1 1 d . . . . .
C41 C -0.0895(5) 0.3560(3) 0.4008(2) 0.0445(18) Uani 1 1 d . . . . .
H41 H -0.117078 0.338852 0.422255 0.053 Uiso 1 1 calc R U . . .
C42 C -0.0773(5) 0.3312(3) 0.3661(2) 0.0415(17) Uani 1 1 d . . . . .
H42 H -0.096772 0.297597 0.363965 0.050 Uiso 1 1 calc R U . . .
C43 C -0.0374(7) 0.3551(3) 0.3353(2) 0.051(2) Uani 1 1 d . . . . .
C44 C -0.0089(12) 0.4037(3) 0.3390(3) 0.100(5) Uani 1 1 d . . . . .
H44 H 0.022204 0.420105 0.317868 0.120 Uiso 1 1 calc R U . . .
C45 C -0.0245(12) 0.4283(4) 0.3721(3) 0.106(5) Uani 1 1 d . . . . .
H45 H -0.009242 0.462454 0.373184 0.127 Uiso 1 1 calc R U . . .
C46 C -0.0493(6) 0.2863(3) 0.2910(2) 0.0487(18) Uani 1 1 d . . . . .
H46A H -0.113175 0.288916 0.275766 0.058 Uiso 1 1 calc R U . . .
H46B H -0.064884 0.267944 0.314865 0.058 Uiso 1 1 calc R U . . .
C47 C 0.0322(5) 0.2593(2) 0.26820(18) 0.0376(16) Uani 1 1 d . . . . .
C48 C 0.0084(5) 0.2322(3) 0.23642(17) 0.0364(14) Uani 1 1 d . . . . .
H48 H -0.060081 0.231621 0.226986 0.044 Uiso 1 1 calc R U . . .
C49 C 0.0840(6) 0.2059(3) 0.2182(2) 0.0403(17) Uani 1 1 d . . . . .
H49 H 0.068276 0.186291 0.196352 0.048 Uiso 1 1 calc R U . . .
C50 C 0.1845(5) 0.2084(2) 0.23227(19) 0.0355(15) Uani 1 1 d . . . . .
H50 H 0.237328 0.190530 0.219557 0.043 Uiso 1 1 calc R U . . .
C51 C 0.1340(5) 0.2606(2) 0.28052(17) 0.0380(16) Uani 1 1 d . . . . .
H51 H 0.151602 0.280238 0.302089 0.046 Uiso 1 1 calc R U . . .
C52 C -0.2473(6) 0.5768(3) 0.6083(2) 0.058(2) Uani 1 1 d . . . . .
H52A H -0.267406 0.594878 0.585145 0.087 Uiso 1 1 calc R U . . .
H52B H -0.266981 0.595786 0.631068 0.087 Uiso 1 1 calc R U . . .
H52C H -0.282141 0.544838 0.608732 0.087 Uiso 1 1 calc R U . . .
C53 C -0.0778(6) 0.6185(3) 0.6068(2) 0.0453(18) Uani 1 1 d . . . . .
C54 C -0.1173(7) 0.6650(3) 0.6071(2) 0.059(2) Uani 1 1 d . . . . .
H54 H -0.187482 0.673598 0.610472 0.070 Uiso 1 1 calc R U . . .
C55 C -0.0348(7) 0.6982(3) 0.6015(2) 0.059(2) Uani 1 1 d . . . . .
H55 H -0.040410 0.733017 0.599886 0.071 Uiso 1 1 calc R U . . .
C56 C 0.0536(7) 0.6720(3) 0.5988(2) 0.0469(19) Uani 1 1 d . . . . .
C57 C 0.1623(7) 0.6876(2) 0.59191(19) 0.0475(19) Uani 1 1 d . . . . .
C72 C 0.4383(7) 0.4269(3) 0.2842(2) 0.0516(19) Uani 1 1 d . . . . .
H72A H 0.370274 0.443145 0.283565 0.062 Uiso 0.5 1 calc R U P A 1
H72B H 0.488688 0.449206 0.271951 0.062 Uiso 0.5 1 calc R U P A 1
H72C H 0.505950 0.430730 0.296841 0.062 Uiso 0.5 1 calc R U P B 2
H72D H 0.425911 0.455551 0.267294 0.062 Uiso 0.5 1 calc R U P B 2
C73 C 0.4333(6) 0.3802(2) 0.26225(19) 0.0365(15) Uani 1 1 d . . . . .
C74 C 0.4628(6) 0.3784(3) 0.2241(2) 0.0437(18) Uani 1 1 d . . . . .
H74 H 0.488050 0.407046 0.211704 0.052 Uiso 1 1 calc R U . . .
C75 C 0.4552(7) 0.3341(3) 0.20409(19) 0.0497(19) Uani 1 1 d . . . . .
H75 H 0.474275 0.332497 0.177801 0.060 Uiso 1 1 calc R U . . .
C76 C 0.4201(6) 0.2932(3) 0.22251(18) 0.0403(17) Uani 1 1 d . . . . .
H76 H 0.415166 0.263040 0.208790 0.048 Uiso 1 1 calc R U . . .
C77 C 0.3969(5) 0.3375(2) 0.27863(19) 0.0374(15) Uani 1 1 d . . . . .
H77 H 0.374076 0.338562 0.304516 0.045 Uiso 1 1 calc R U . . .
C78 C 0.1655(8) 0.7438(2) 0.5833(2) 0.058(2) Uani 1 1 d . . . . .
H78A H 0.236888 0.754084 0.579372 0.087 Uiso 1 1 calc R U . . .
H78B H 0.136163 0.761863 0.605012 0.087 Uiso 1 1 calc R U . . .
H78C H 0.125498 0.750685 0.560095 0.087 Uiso 1 1 calc R U . . .
C79 C 0.2284(6) 0.6775(2) 0.6271(2) 0.0431(17) Uani 1 1 d . . . . .
C80 C 0.2704(7) 0.7089(3) 0.6539(2) 0.050(2) Uani 1 1 d . . . . .
H80 H 0.261969 0.743595 0.654568 0.060 Uiso 1 1 calc R U . . .
C81 C 0.3276(7) 0.6810(3) 0.6801(2) 0.053(2) Uani 1 1 d . . . . .
H81 H 0.366344 0.693620 0.700999 0.063 Uiso 1 1 calc R U . . .
C82 C 0.3181(6) 0.6329(3) 0.6704(2) 0.0466(19) Uani 1 1 d . . . . .
C83 C 0.3696(7) 0.5870(3) 0.6866(2) 0.053(2) Uani 1 1 d . . . . .
C84 C 0.4258(6) 0.5587(3) 0.6545(2) 0.0449(18) Uani 1 1 d . . . . .
C85 C 0.4605(6) 0.5810(3) 0.6215(3) 0.054(2) Uani 1 1 d . . . . .
H85 H 0.454927 0.615681 0.619046 0.065 Uiso 1 1 calc R U . . .
C86 C 0.5032(6) 0.5540(3) 0.5918(3) 0.059(2) Uani 1 1 d . . . . .
H86 H 0.525902 0.570122 0.569120 0.071 Uiso 1 1 calc R U . . .
C87 C 0.5126(6) 0.5029(3) 0.5954(3) 0.054(2) Uani 1 1 d . . . . .
C88 C 0.4823(6) 0.4805(3) 0.6287(3) 0.053(2) Uani 1 1 d . . . . .
H88 H 0.489905 0.445946 0.631414 0.064 Uiso 1 1 calc R U . . .
C89 C 0.4404(6) 0.5080(3) 0.6587(2) 0.0480(18) Uani 1 1 d . . . . .
H89 H 0.421764 0.492206 0.682006 0.058 Uiso 1 1 calc R U . . .
C90 C 0.5448(7) 0.4736(3) 0.5630(3) 0.068(3) Uani 1 1 d D . . . .
C104 C 0.4513(7) 0.6047(3) 0.7162(3) 0.071(3) Uani 1 1 d . . . . .
H10A H 0.500951 0.626310 0.703439 0.106 Uiso 1 1 calc R U . . .
H10B H 0.487102 0.576172 0.726974 0.106 Uiso 1 1 calc R U . . .
H10C H 0.417094 0.622880 0.736926 0.106 Uiso 1 1 calc R U . . .
O3 O 0.4692(8) 0.4179(3) 0.3253(3) 0.043(2) Uani 0.5 1 d . . P C 1
C18 C 0.2149(10) 0.2283(5) 0.4524(3) 0.029(3) Uani 0.5 1 d . . P D 1
H18 H 0.179458 0.224758 0.428704 0.035 Uiso 0.5 1 calc R U P D 1
C19 C 0.1900(9) 0.2650(5) 0.4777(3) 0.029(3) Uani 0.5 1 d . . P D 1
H19 H 0.135507 0.286915 0.471638 0.035 Uiso 0.5 1 calc R U P D 1
C58 C 0.2228(10) 0.6596(7) 0.5564(4) 0.040(4) Uani 0.5 1 d D U P C 1
C59 C 0.1639(9) 0.6400(6) 0.5269(3) 0.042(3) Uani 0.5 1 d D U P C 1
H59 H 0.091134 0.642785 0.527752 0.051 Uiso 0.5 1 calc R U P C 1
C60 C 0.2103(10) 0.6163(6) 0.4961(3) 0.043(3) Uani 0.5 1 d D U P C 1
H60 H 0.169354 0.603468 0.475844 0.052 Uiso 0.5 1 calc R U P C 1
C61 C 0.3165(10) 0.6114(5) 0.4948(3) 0.043(3) Uani 0.5 1 d D U P C 1
C62 C 0.3756(10) 0.6336(6) 0.5232(3) 0.045(3) Uani 0.5 1 d D U P C 1
H62 H 0.448405 0.631889 0.521830 0.054 Uiso 0.5 1 calc R U P C 1
C63 C 0.3291(10) 0.6584(7) 0.5535(4) 0.044(4) Uani 0.5 1 d D U P C 1
H63 H 0.370138 0.674563 0.572197 0.053 Uiso 0.5 1 calc R U P C 1
C64 C 0.3647(13) 0.5837(5) 0.4641(3) 0.043(3) Uani 0.5 1 d D U P C 1
C65 C 0.4034(12) 0.5586(5) 0.4390(3) 0.042(3) Uani 0.5 1 d D U P C 1
C66 C 0.4312(11) 0.5256(4) 0.4089(3) 0.040(3) Uani 0.5 1 d D U P C 1
C67 C 0.4705(11) 0.4786(4) 0.4172(3) 0.042(3) Uani 0.5 1 d D U P C 1
H67 H 0.487849 0.470610 0.442978 0.050 Uiso 0.5 1 calc R U P C 1
C68 C 0.4843(12) 0.4444(4) 0.3894(3) 0.041(3) Uani 0.5 1 d D U P C 1
H68 H 0.510275 0.412771 0.395711 0.050 Uiso 0.5 1 calc R U P C 1
C69 C 0.4594(11) 0.4563(4) 0.3505(3) 0.036(3) Uani 0.5 1 d D U P C 1
C70 C 0.4345(14) 0.5022(4) 0.3426(3) 0.036(4) Uani 0.5 1 d D U P C 1
H70 H 0.427832 0.512005 0.316551 0.044 Uiso 0.5 1 calc R U P C 1
C71 C 0.4179(14) 0.5368(5) 0.3717(3) 0.038(4) Uani 0.5 1 d D U P C 1
H71 H 0.396467 0.569058 0.364882 0.045 Uiso 0.5 1 calc R U P C 1
O4 O 0.6262(7) 0.3198(3) 0.4187(3) 0.050(2) Uani 0.6 1 d . U P E 1
C91 C 0.5799(15) 0.4529(7) 0.5387(5) 0.065(5) Uani 0.6 1 d D U P E 1
C92 C 0.5915(12) 0.4153(5) 0.5095(4) 0.055(3) Uani 0.6 1 d D U P E 1
C93 C 0.6611(13) 0.4257(6) 0.4794(5) 0.059(3) Uani 0.6 1 d . U P E 1
H93 H 0.699140 0.455538 0.479127 0.071 Uiso 0.6 1 calc R U P E 1
C94 C 0.6722(11) 0.3925(6) 0.4511(5) 0.058(3) Uani 0.6 1 d . U P E 1
H94 H 0.719778 0.398894 0.431017 0.069 Uiso 0.6 1 calc R U P E 1
C95 C 0.6155(11) 0.3488(5) 0.4504(4) 0.042(3) Uani 0.6 1 d . U P E 1
C96 C 0.5493(10) 0.3397(5) 0.4799(3) 0.045(3) Uani 0.6 1 d . U P E 1
H96 H 0.509279 0.310434 0.479988 0.054 Uiso 0.6 1 calc R U P E 1
C97 C 0.5408(10) 0.3723(5) 0.5093(3) 0.044(3) Uani 0.6 1 d . U P E 1
H97 H 0.497392 0.364464 0.530314 0.053 Uiso 0.6 1 calc R U P E 1
C98 C 0.5587(12) 0.2785(5) 0.4150(4) 0.038(3) Uani 0.6 1 d . U P E 1
H98A H 0.486815 0.289311 0.418828 0.046 Uiso 0.6 1 calc R U P E 1
H98B H 0.575192 0.253794 0.434962 0.046 Uiso 0.6 1 calc R U P E 1
C99 C 0.5698(9) 0.2557(4) 0.3760(4) 0.037(2) Uani 0.6 1 d . U P E 1
C100 C 0.6582(10) 0.2331(5) 0.3637(4) 0.042(2) Uani 0.6 1 d . U P E 1
H100 H 0.717521 0.232882 0.379569 0.050 Uiso 0.6 1 calc R U P E 1
C101 C 0.6610(12) 0.2112(6) 0.3290(4) 0.040(3) Uani 0.6 1 d . U P E 1
H101 H 0.723500 0.197460 0.319846 0.048 Uiso 0.6 1 calc R U P E 1
C102 C 0.5705(13) 0.2084(7) 0.3058(4) 0.032(3) Uani 0.6 1 d . U P E 1
H102 H 0.571403 0.189471 0.282911 0.038 Uiso 0.6 1 calc R U P E 1
C103 C 0.4850(12) 0.2548(6) 0.3518(4) 0.035(3) Uani 0.6 1 d . U P E 1
H103 H 0.423544 0.270418 0.360113 0.042 Uiso 0.6 1 calc R U P E 1
O3' O 0.3590(9) 0.4218(3) 0.3116(3) 0.049(3) Uani 0.5 1 d . U P C 2
C18' C 0.1801(15) 0.2149(7) 0.4726(6) 0.061(5) Uani 0.5 1 d . U P D 2
H18' H 0.121802 0.202774 0.459208 0.074 Uiso 0.5 1 calc R U P D 2
C19' C 0.1694(17) 0.2496(7) 0.5040(6) 0.070(5) Uani 0.5 1 d . U P D 2
H19' H 0.104421 0.255396 0.515604 0.084 Uiso 0.5 1 calc R U P D 2
C58' C 0.1911(10) 0.6618(6) 0.5558(3) 0.041(4) Uani 0.5 1 d DG U P C 2
C59' C 0.1198(8) 0.6501(6) 0.5275(3) 0.048(4) Uani 0.5 1 d DG U P C 2
H59' H 0.049656 0.658724 0.530804 0.057 Uiso 0.5 1 calc R U P C 2
C60' C 0.1513(9) 0.6257(5) 0.4945(3) 0.054(3) Uani 0.5 1 d DG U P C 2
H60' H 0.102543 0.617643 0.475185 0.065 Uiso 0.5 1 calc R U P C 2
C61' C 0.2540(10) 0.6130(5) 0.4897(3) 0.048(3) Uani 0.5 1 d DG U P C 2
C62' C 0.3253(8) 0.6248(5) 0.5180(4) 0.052(4) Uani 0.5 1 d DG U P C 2
H62' H 0.395442 0.616157 0.514702 0.063 Uiso 0.5 1 calc R U P C 2
C63' C 0.2938(9) 0.6492(6) 0.5510(3) 0.043(4) Uani 0.5 1 d DG U P C 2
H63' H 0.342556 0.657238 0.570322 0.051 Uiso 0.5 1 calc R U P C 2
C64' C 0.2856(14) 0.5845(6) 0.4566(4) 0.054(3) Uani 0.5 1 d D U P C 2
C65' C 0.3071(14) 0.5572(5) 0.4300(4) 0.059(4) Uani 0.5 1 d D U P C 2
C66' C 0.3200(13) 0.5247(5) 0.3982(4) 0.058(3) Uani 0.5 1 d D U P C 2
C67' C 0.2600(13) 0.4819(5) 0.3950(4) 0.057(3) Uani 0.5 1 d D U P C 2
H67A H 0.267654 0.463631 0.419455 0.069 Uiso 0.5 1 calc R U P C 2
H67B H 0.187388 0.492608 0.393591 0.069 Uiso 0.5 1 calc R U P C 2
C68' C 0.2746(13) 0.4491(5) 0.3664(4) 0.057(3) Uani 0.5 1 d D U P C 2
H68' H 0.234229 0.420022 0.365169 0.069 Uiso 0.5 1 calc R U P C 2
C69' C 0.3512(13) 0.4585(5) 0.3379(4) 0.048(3) Uani 0.5 1 d D U P C 2
C70' C 0.3984(15) 0.5014(5) 0.3388(4) 0.047(4) Uani 0.5 1 d D U P C 2
H70' H 0.442999 0.510122 0.318313 0.056 Uiso 0.5 1 calc R U P C 2
C71' C 0.3846(17) 0.5346(5) 0.3691(4) 0.051(4) Uani 0.5 1 d D U P C 2
H71' H 0.421704 0.564678 0.369071 0.061 Uiso 0.5 1 calc R U P C 2
O4' O 0.5550(15) 0.3031(7) 0.4124(5) 0.055(3) Uani 0.4 1 d . U P E 2
C91' C 0.5503(18) 0.4406(7) 0.5376(5) 0.041(5) Uani 0.4 1 d D U P E 2
C92' C 0.5547(11) 0.4022(5) 0.5040(3) 0.046(4) Uani 0.4 1 d DG U P E 2
C93' C 0.6384(9) 0.4026(5) 0.4793(4) 0.045(4) Uani 0.4 1 d G U P E 2
H93' H 0.693669 0.424721 0.483598 0.054 Uiso 0.4 1 calc R U P E 2
C94' C 0.6413(9) 0.3705(6) 0.4482(3) 0.047(4) Uani 0.4 1 d G U P E 2
H94' H 0.698584 0.370776 0.431283 0.057 Uiso 0.4 1 calc R U P E 2
C95' C 0.5605(12) 0.3381(5) 0.4419(3) 0.050(3) Uani 0.4 1 d G U P E 2
C96' C 0.4767(10) 0.3377(4) 0.4666(4) 0.049(4) Uani 0.4 1 d G U P E 2
H96B H 0.421474 0.315525 0.462297 0.059 Uiso 0.4 1 calc R U P E 2
C97' C 0.4738(9) 0.3697(5) 0.4977(3) 0.047(3) Uani 0.4 1 d G U P E 2
H97B H 0.416557 0.369469 0.514613 0.056 Uiso 0.4 1 calc R U P E 2
C98' C 0.6409(15) 0.2990(7) 0.3875(5) 0.046(3) Uani 0.4 1 d . U P E 2
H98C H 0.701814 0.287344 0.401956 0.055 Uiso 0.4 1 calc R U P E 2
H98D H 0.657287 0.331333 0.375996 0.055 Uiso 0.4 1 calc R U P E 2
C99' C 0.6124(14) 0.2617(7) 0.3559(5) 0.036(3) Uani 0.4 1 d . U P E 2
C1A0 C 0.6816(16) 0.2335(9) 0.3402(7) 0.042(4) Uani 0.4 1 d . U P E 2
H1A0 H 0.750408 0.234650 0.349292 0.051 Uiso 0.4 1 calc R U P E 2
C1A1 C 0.6568(19) 0.2020(8) 0.3107(6) 0.042(4) Uani 0.4 1 d . U P E 2
H1A1 H 0.706345 0.179370 0.301328 0.050 Uiso 0.4 1 calc R U P E 2
C1A2 C 0.554(2) 0.2035(12) 0.2939(8) 0.042(5) Uani 0.4 1 d . U P E 2
H1A2 H 0.535633 0.187204 0.270749 0.050 Uiso 0.4 1 calc R U P E 2
C1A3 C 0.5116(18) 0.2595(10) 0.3415(7) 0.033(4) Uani 0.4 1 d . U P E 2
H1A3 H 0.461265 0.280624 0.352315 0.039 Uiso 0.4 1 calc R U P E 2
O1A O 0.1745(4) 0.54057(17) 0.60196(13) 0.0428(12) Uani 1 1 d D . . . .
O2A O 0.2739(4) 0.3018(2) 0.35835(15) 0.0538(13) Uani 1 1 d D U . . .
C1A C 0.208(2) 0.5079(8) 0.5794(5) 0.077(7) Uani 0.5 1 d D U P F 1
H1A H 0.220850 0.476935 0.591176 0.092 Uiso 0.5 1 calc R U P F 1
N1A N 0.2283(17) 0.5095(6) 0.5418(5) 0.089(5) Uani 0.5 1 d D U P F 1
H1AA H 0.248327 0.536389 0.529876 0.106 Uiso 0.5 1 calc R U P F 1
C2A C 0.2134(19) 0.4597(5) 0.5212(3) 0.069(4) Uani 0.5 1 d D U P F 1
H2AA H 0.273761 0.438140 0.525481 0.083 Uiso 0.5 1 calc R U P F 1
H2AB H 0.151472 0.442725 0.531083 0.083 Uiso 0.5 1 calc R U P F 1
C3A C 0.2013(13) 0.4712(5) 0.4784(3) 0.049(3) Uani 0.5 1 d D U P F 1
H3AA H 0.245503 0.499703 0.471938 0.059 Uiso 0.5 1 calc R U P F 1
H3AB H 0.129156 0.480953 0.473465 0.059 Uiso 0.5 1 calc R U P F 1
C4A C 0.2292(13) 0.4279(4) 0.4517(3) 0.048(3) Uani 0.5 1 d D U P F 1
H4AA H 0.302277 0.419008 0.455510 0.057 Uiso 0.5 1 calc R U P F 1
H4AB H 0.186782 0.398932 0.458472 0.057 Uiso 0.5 1 calc R U P F 1
C5A C 0.2112(11) 0.4415(4) 0.4095(3) 0.044(3) Uani 0.5 1 d D U P F 1
H5AA H 0.253246 0.470691 0.403064 0.053 Uiso 0.5 1 calc R U P F 1
H5AB H 0.138043 0.450477 0.405981 0.053 Uiso 0.5 1 calc R U P F 1
C6A C 0.2383(11) 0.3995(4) 0.3819(4) 0.047(3) Uani 0.5 1 d D U P F 1
H6AA H 0.228445 0.410622 0.355118 0.056 Uiso 0.5 1 calc R U P F 1
H6AB H 0.311441 0.390397 0.385212 0.056 Uiso 0.5 1 calc R U P F 1
N2A N 0.1736(9) 0.3564(4) 0.3892(3) 0.044(3) Uani 0.5 1 d D U P F 1
H7NA H 0.116342 0.360594 0.402233 0.066 Uiso 0.5 1 calc R U P F 1
C7A C 0.1965(11) 0.3110(6) 0.3772(5) 0.037(3) Uani 0.5 1 d D U P F 1
H7A H 0.151117 0.284771 0.383420 0.045 Uiso 0.5 1 calc R U P F 1
C1A' C 0.2227(14) 0.5174(7) 0.5776(5) 0.047(4) Uani 0.5 1 d D U P F 2
H1A' H 0.295456 0.516089 0.579623 0.057 Uiso 0.5 1 calc R U P F 2
N1A' N 0.1777(10) 0.4938(5) 0.5482(4) 0.058(3) Uani 0.5 1 d D U P F 2
H1AD H 0.112314 0.490106 0.542432 0.070 Uiso 0.5 1 calc R U P F 2
C2A' C 0.2770(11) 0.4745(7) 0.5270(5) 0.067(4) Uani 0.5 1 d D U P F 2
H2AC H 0.310865 0.499563 0.510730 0.081 Uiso 0.5 1 calc R U P F 2
H2AD H 0.327254 0.458371 0.544271 0.081 Uiso 0.5 1 calc R U P F 2
C3A' C 0.2104(14) 0.4388(7) 0.5049(5) 0.071(4) Uani 0.5 1 d D U P F 2
H3AC H 0.163769 0.457587 0.487909 0.085 Uiso 0.5 1 calc R U P F 2
H3AD H 0.167486 0.420018 0.523210 0.085 Uiso 0.5 1 calc R U P F 2
C4A' C 0.2724(12) 0.4024(6) 0.4804(5) 0.066(4) Uani 0.5 1 d D U P F 2
H4AC H 0.319114 0.420443 0.462977 0.079 Uiso 0.5 1 calc R U P F 2
H4AD H 0.314220 0.380777 0.497128 0.079 Uiso 0.5 1 calc R U P F 2
C5A' C 0.1958(12) 0.3717(6) 0.4573(5) 0.064(4) Uani 0.5 1 d D U P F 2
H5AC H 0.154110 0.393629 0.440719 0.076 Uiso 0.5 1 calc R U P F 2
H5AD H 0.148835 0.354159 0.474888 0.076 Uiso 0.5 1 calc R U P F 2
C6A' C 0.2539(12) 0.3345(7) 0.4323(5) 0.069(4) Uani 0.5 1 d D U P F 2
H6AC H 0.301296 0.351919 0.414728 0.083 Uiso 0.5 1 calc R U P F 2
H6AD H 0.295037 0.312230 0.448777 0.083 Uiso 0.5 1 calc R U P F 2
N2A' N 0.1786(11) 0.3058(6) 0.4101(4) 0.065(3) Uani 0.5 1 d D U P F 2
H7ND H 0.124239 0.294207 0.422064 0.078 Uiso 0.5 1 calc R U P F 2
C7A' C 0.1884(13) 0.2966(8) 0.3730(6) 0.053(4) Uani 0.5 1 d D U P F 2
H7A' H 0.131211 0.286229 0.358068 0.064 Uiso 0.5 1 calc R U P F 2
B1A B -0.0127(6) 0.1937(3) 0.3783(2) 0.048(2) Uani 1 1 d D . . . .
F1A F -0.0042(4) 0.14569(17) 0.38955(18) 0.0838(18) Uani 1 1 d D . . . .
F2A F 0.0685(4) 0.2065(2) 0.35526(16) 0.0763(16) Uani 1 1 d D . . . .
F3A F -0.0033(5) 0.2244(2) 0.41046(16) 0.0912(18) Uani 1 1 d D . . . .
F4A F -0.1039(4) 0.2039(2) 0.36096(19) 0.0870(19) Uani 1 1 d D . . . .
B2A B 1.4863(10) 0.1669(4) 0.1971(4) 0.082(4) Uani 0.6 1 d D U P G 1
F5A F 1.4152(8) 0.1609(5) 0.2254(3) 0.075(4) Uani 0.6 1 d D U P G 1
F6A F 1.5254(12) 0.1228(4) 0.1852(5) 0.115(6) Uani 0.6 1 d D U P G 1
F7A F 1.5683(8) 0.1946(4) 0.2114(3) 0.112(3) Uani 0.6 1 d D U P G 1
F8A F 1.4431(11) 0.1919(4) 0.1674(3) 0.108(5) Uani 0.6 1 d D U P G 1
B2A' B 1.4203(12) 0.1439(5) 0.1972(4) 0.083(5) Uani 0.4 1 d D U P H 2
F5A' F 1.4631(14) 0.1667(7) 0.2281(4) 0.082(5) Uani 0.4 1 d D U P H 2
F6A' F 1.4876(15) 0.1123(7) 0.1798(6) 0.105(7) Uani 0.4 1 d D U P H 2
F7A' F 1.3380(11) 0.1147(5) 0.2091(4) 0.094(4) Uani 0.4 1 d D U P H 2
F8A' F 1.3852(14) 0.1782(6) 0.1718(4) 0.101(7) Uani 0.4 1 d D U P H 2
Cl1S Cl 0.6658(18) 0.6184(7) 0.4893(8) 0.119(4) Uani 0.4 1 d D U P I 1
Cl2S Cl 0.6040(7) 0.7117(4) 0.5392(3) 0.099(3) Uani 0.4 1 d D U P I 1
C1S C 0.7491(11) 0.6664(5) 0.4966(5) 0.071(4) Uani 0.4 1 d DG U P I 1
C2S C 0.8445(12) 0.6641(6) 0.4788(5) 0.069(4) Uani 0.4 1 d DG U P I 1
H2S H 0.862935 0.635921 0.464153 0.083 Uiso 0.4 1 calc R U P I 1
C3S C 0.9131(10) 0.7031(7) 0.4823(5) 0.072(5) Uani 0.4 1 d DG U P I 1
H3S H 0.978347 0.701508 0.470145 0.087 Uiso 0.4 1 calc R U P I 1
C4S C 0.8862(10) 0.7443(6) 0.5037(5) 0.078(5) Uani 0.4 1 d DG U P I 1
H4S H 0.933048 0.770926 0.506107 0.093 Uiso 0.4 1 calc R U P I 1
C5S C 0.7907(10) 0.7466(5) 0.5215(5) 0.074(5) Uani 0.4 1 d DG U P I 1
H5S H 0.772338 0.774756 0.536078 0.088 Uiso 0.4 1 calc R U P I 1
C6S C 0.7222(9) 0.7076(5) 0.5179(5) 0.075(4) Uani 0.4 1 d DG U P I 1
Cl1L Cl 0.6563(19) 0.6071(7) 0.4971(8) 0.119(4) Uani 0.4 1 d D U P J 3
Cl2L Cl 0.5895(7) 0.6899(3) 0.5564(3) 0.094(3) Uani 0.4 1 d D U P J 3
C1L C 0.7256(15) 0.6603(7) 0.5027(6) 0.096(5) Uani 0.4 1 d DG U P J 3
C2L C 0.8149(16) 0.6659(8) 0.4813(7) 0.100(6) Uani 0.4 1 d DG U P J 3
H2L H 0.833387 0.641681 0.462843 0.120 Uiso 0.4 1 calc R U P J 3
C3L C 0.8771(14) 0.7069(9) 0.4867(7) 0.103(6) Uani 0.4 1 d DG U P J 3
H3L H 0.938052 0.710704 0.472038 0.124 Uiso 0.4 1 calc R U P J 3
C4L C 0.8500(13) 0.7423(8) 0.5137(6) 0.099(6) Uani 0.4 1 d DG U P J 3
H4L H 0.892477 0.770342 0.517395 0.119 Uiso 0.4 1 calc R U P J 3
C5L C 0.7607(13) 0.7367(6) 0.5351(5) 0.093(5) Uani 0.4 1 d DG U P J 3
H5L H 0.742239 0.760956 0.553559 0.111 Uiso 0.4 1 calc R U P J 3
C6L C 0.6986(12) 0.6957(6) 0.5297(5) 0.091(5) Uani 0.4 1 d DG U P J 3
Cl1M Cl 0.5786(16) 0.5453(7) 0.4786(6) 0.131(6) Uani 0.2 1 d D U P K 2
Cl2M Cl 0.5178(10) 0.6423(5) 0.4338(5) 0.098(4) Uani 0.2 1 d D U P K 2
C1M C 0.6524(17) 0.5677(8) 0.4418(8) 0.079(6) Uani 0.2 1 d DG U P K 2
C2M C 0.7422(18) 0.5426(9) 0.4324(8) 0.076(6) Uani 0.2 1 d DG U P K 2
H2M H 0.759313 0.513025 0.445459 0.091 Uiso 0.2 1 calc R U P K 2
C3M C 0.8069(17) 0.5609(11) 0.4041(9) 0.078(7) Uani 0.2 1 d DG U P K 2
H3M H 0.868272 0.543821 0.397741 0.094 Uiso 0.2 1 calc R U P K 2
C4M C 0.7819(18) 0.6043(11) 0.3851(8) 0.080(7) Uani 0.2 1 d DG U P K 2
H4M H 0.826133 0.616755 0.365687 0.096 Uiso 0.2 1 calc R U P K 2
C5M C 0.6921(18) 0.6293(9) 0.3944(8) 0.076(6) Uani 0.2 1 d DG U P K 2
H5M H 0.675034 0.658893 0.381353 0.092 Uiso 0.2 1 calc R U P K 2
C6M C 0.6274(16) 0.6110(8) 0.4227(8) 0.076(6) Uani 0.2 1 d DG U P K 2
Cl1T Cl 0.9356(4) 0.5363(2) 0.26441(18) 0.0931(17) Uani 0.5 1 d D U P L 1
Cl2T Cl 1.1056(7) 0.5472(3) 0.3303(2) 0.140(3) Uani 0.5 1 d D U P L 1
C1T C 1.0329(11) 0.5788(6) 0.2622(4) 0.077(4) Uani 0.5 1 d D U P L 1
C2T C 1.0422(11) 0.6053(6) 0.2281(3) 0.073(4) Uani 0.5 1 d D U P L 1
H2T H 0.996105 0.598910 0.207589 0.088 Uiso 0.5 1 calc R U P L 1
C3T C 1.1174(10) 0.6406(5) 0.2239(3) 0.064(4) Uani 0.5 1 d D U P L 1
H3T H 1.119708 0.660636 0.201558 0.077 Uiso 0.5 1 calc R U P L 1
C4T C 1.1901(11) 0.6463(6) 0.2529(4) 0.065(4) Uani 0.5 1 d D U P L 1
H4T H 1.245983 0.668357 0.249315 0.078 Uiso 0.5 1 calc R U P L 1
C5T C 1.1819(10) 0.6203(5) 0.2870(4) 0.075(4) Uani 0.5 1 d D U P L 1
H5T H 1.226997 0.627196 0.307725 0.090 Uiso 0.5 1 calc R U P L 1
C6T C 1.1070(14) 0.5839(7) 0.2905(4) 0.084(4) Uani 0.5 1 d D U P L 1
Cl1U Cl 0.9768(10) 0.5897(6) 0.2272(4) 0.144(5) Uani 0.3 1 d D U P M 2
Cl2U Cl 0.9903(11) 0.5322(5) 0.3060(4) 0.144(5) Uani 0.3 1 d D U P M 2
C1U C 1.0738(17) 0.6004(11) 0.2594(6) 0.089(6) Uani 0.3 1 d D U P M 2
C2U C 1.1524(17) 0.6322(10) 0.2490(5) 0.075(6) Uani 0.3 1 d D U P M 2
H2U H 1.157365 0.643924 0.223419 0.090 Uiso 0.3 1 calc R U P M 2
C3U C 1.2237(15) 0.6468(7) 0.2764(6) 0.060(6) Uani 0.3 1 d D U P M 2
H3U H 1.262975 0.675963 0.272893 0.072 Uiso 0.3 1 calc R U P M 2
C4U C 1.2367(15) 0.6181(10) 0.3091(6) 0.077(6) Uani 0.3 1 d D U P M 2
H4U H 1.297975 0.620426 0.323815 0.092 Uiso 0.3 1 calc R U P M 2
C5U C 1.1590(17) 0.5860(10) 0.3198(5) 0.077(6) Uani 0.3 1 d D U P M 2
H5U H 1.160850 0.570537 0.344291 0.093 Uiso 0.3 1 calc R U P M 2
C6U C 1.078(2) 0.5765(14) 0.2947(7) 0.091(6) Uani 0.3 1 d D U P M 2
Cl1Z Cl 0.6856(5) 0.3377(3) 0.3011(2) 0.0659(19) Uani 0.35 1 d D U P N 2
Cl2Z Cl 0.7930(7) 0.4241(4) 0.2564(2) 0.078(2) Uani 0.35 1 d D U P N 2
C1Z C 0.6866(16) 0.3965(3) 0.3190(4) 0.075(4) Uani 0.35 1 d DG U P N 2
C2Z C 0.6339(15) 0.4059(4) 0.3530(4) 0.080(4) Uani 0.35 1 d DG U P N 2
H2Z H 0.606532 0.379366 0.367506 0.095 Uiso 0.35 1 calc R U P N 2
C3Z C 0.6214(15) 0.4540(5) 0.3656(4) 0.084(4) Uani 0.35 1 d DG U P N 2
H3Z H 0.585451 0.460394 0.388843 0.101 Uiso 0.35 1 calc R U P N 2
C4Z C 0.6615(16) 0.4928(4) 0.3444(4) 0.086(4) Uani 0.35 1 d DG U P N 2
H4Z H 0.652967 0.525687 0.353045 0.103 Uiso 0.35 1 calc R U P N 2
C5Z C 0.7142(16) 0.4834(3) 0.3104(5) 0.081(4) Uani 0.35 1 d DG U P N 2
H5Z H 0.741564 0.509953 0.295909 0.097 Uiso 0.35 1 calc R U P N 2
C6Z C 0.7267(17) 0.4353(4) 0.2978(4) 0.079(4) Uani 0.35 1 d DG U P N 2
Cl1N Cl 1.0373(9) 0.6239(3) 0.2063(2) 0.054(3) Uani 0.2 1 d D U P O 3
Cl2N Cl 1.2335(14) 0.6650(7) 0.2496(6) 0.131(6) Uani 0.2 1 d D U P O 3
C1N C 1.0712(10) 0.6039(4) 0.2513(3) 0.081(5) Uani 0.2 1 d D U P O 3
C2N C 1.0102(15) 0.5686(6) 0.2690(5) 0.085(6) Uani 0.2 1 d D U P O 3
H2N H 0.951331 0.556176 0.256066 0.102 Uiso 0.2 1 calc R U P O 3
C3N C 1.035(2) 0.5513(9) 0.3053(5) 0.091(6) Uani 0.2 1 d D U P O 3
H3N H 0.992411 0.527194 0.317134 0.109 Uiso 0.2 1 calc R U P O 3
C4N C 1.121(2) 0.5693(9) 0.3244(5) 0.093(6) Uani 0.2 1 d D U P O 3
H4N H 1.137211 0.557415 0.349265 0.112 Uiso 0.2 1 calc R U P O 3
C5N C 1.1819(17) 0.6045(8) 0.3069(5) 0.091(6) Uani 0.2 1 d D U P O 3
H5N H 1.240736 0.616916 0.319821 0.109 Uiso 0.2 1 calc R U P O 3
C6N C 1.1570(11) 0.6217(5) 0.2704(4) 0.090(6) Uani 0.2 1 d D U P O 3
Cl1W Cl 0.6762(12) 0.2901(6) 0.2583(6) 0.131(6) Uani 0.22 1 d D U P P 3
Cl2W Cl 0.7969(11) 0.3635(5) 0.2096(5) 0.109(5) Uani 0.22 1 d D U P P 3
C1W C 0.692(3) 0.3494(8) 0.2746(6) 0.105(9) Uani 0.22 1 d D U P P 3
C2W C 0.687(5) 0.3583(11) 0.3138(6) 0.101(10) Uani 0.22 1 d D U P P 3
H2W H 0.666454 0.332751 0.330810 0.121 Uiso 0.22 1 calc R U P P 3
C3W C 0.712(5) 0.4045(12) 0.3281(7) 0.094(10) Uani 0.22 1 d D U P P 3
H3W H 0.704444 0.411057 0.354777 0.113 Uiso 0.22 1 calc R U P P 3
C4W C 0.747(5) 0.4412(11) 0.3036(9) 0.108(10) Uani 0.22 1 d D U P P 3
H4W H 0.760647 0.473198 0.313260 0.130 Uiso 0.22 1 calc R U P P 3
C5W C 0.762(5) 0.4308(8) 0.2649(10) 0.114(10) Uani 0.22 1 d D U P P 3
H5W H 0.783777 0.455856 0.247814 0.137 Uiso 0.22 1 calc R U P P 3
C6W C 0.744(4) 0.3834(7) 0.2515(8) 0.112(9) Uani 0.22 1 d D U P P 3
Cl1Y Cl 0.8385(8) 0.4633(4) 0.2540(3) 0.073(3) Uani 0.22 1 d D U P Q 4
Cl2Y Cl 0.7223(12) 0.4453(8) 0.3308(4) 0.126(6) Uani 0.22 1 d D U P Q 4
C1Y C 0.782(3) 0.4074(7) 0.2632(6) 0.081(8) Uani 0.22 1 d DG U P Q 4
C2Y C 0.778(3) 0.3728(8) 0.2339(6) 0.072(8) Uani 0.22 1 d DG U P Q 4
H2Y H 0.817518 0.377497 0.211235 0.087 Uiso 0.22 1 calc R U P Q 4
C3Y C 0.716(3) 0.3315(8) 0.2376(7) 0.079(8) Uani 0.22 1 d DG U P Q 4
H3Y H 0.713132 0.307842 0.217516 0.095 Uiso 0.22 1 calc R U P Q 4
C4Y C 0.658(2) 0.3247(9) 0.2707(8) 0.087(8) Uani 0.22 1 d DG U P Q 4
H4Y H 0.615597 0.296394 0.273222 0.104 Uiso 0.22 1 calc R U P Q 4
C5Y C 0.662(3) 0.3592(9) 0.3000(7) 0.090(8) Uani 0.22 1 d DG U P Q 4
H5Y H 0.622445 0.354602 0.322649 0.108 Uiso 0.22 1 calc R U P Q 4
C6Y C 0.724(3) 0.4006(8) 0.2963(6) 0.092(8) Uani 0.22 1 d DG U P Q 4
Cl1F Cl 0.9840(4) 0.06474(18) 0.08904(12) 0.0667(12) Uani 0.5 1 d D U P R 1
Cl2F Cl 1.0569(6) 0.16866(17) 0.11936(13) 0.093(2) Uani 0.5 1 d D U P R 1
C1F C 1.1082(6) 0.0749(3) 0.1036(5) 0.057(4) Uani 0.5 1 d D U P R 1
C2F C 1.1789(8) 0.0367(4) 0.1008(6) 0.070(5) Uani 0.5 1 d D U P R 1
H2F H 1.156798 0.004778 0.093244 0.084 Uiso 0.5 1 calc R U P R 1
C3F C 1.2817(8) 0.0452(5) 0.1091(6) 0.087(6) Uani 0.5 1 d D U P R 1
H3F H 1.332168 0.021289 0.102633 0.105 Uiso 0.5 1 calc R U P R 1
C4F C 1.3105(9) 0.0889(5) 0.1269(7) 0.104(8) Uani 0.5 1 d D U P R 1
H4F H 1.375321 0.091589 0.139198 0.125 Uiso 0.5 1 calc R U P R 1
C5F C 1.2431(8) 0.1286(4) 0.1264(6) 0.091(7) Uani 0.5 1 d D U P R 1
H5F H 1.266704 0.160709 0.132465 0.109 Uiso 0.5 1 calc R U P R 1
C6F C 1.1405(7) 0.1206(3) 0.1169(4) 0.059(4) Uani 0.5 1 d D U P R 1
Cl1Q Cl 0.680(3) 0.3106(16) 0.2857(10) 0.097(9) Uani 0.08 1 d D U P S 1
Cl2Q Cl 0.788(4) 0.3969(13) 0.2427(13) 0.098(9) Uani 0.08 1 d D U P S 1
C1Q C 0.711(5) 0.3054(14) 0.2380(11) 0.097(9) Uani 0.08 1 d D U P S 1
C2Q C 0.708(8) 0.2589(16) 0.2214(17) 0.097(9) Uani 0.08 1 d D U P S 1
H2Q H 0.685346 0.231411 0.235989 0.116 Uiso 0.08 1 calc R U P S 1
C3Q C 0.738(8) 0.253(2) 0.1834(17) 0.097(9) Uani 0.08 1 d D U P S 1
H3Q H 0.720058 0.223576 0.169928 0.117 Uiso 0.08 1 calc R U P S 1
C4Q C 0.793(8) 0.290(2) 0.1653(15) 0.098(9) Uani 0.08 1 d D U P S 1
H4Q H 0.815584 0.285749 0.139487 0.117 Uiso 0.08 1 calc R U P S 1
C5Q C 0.816(7) 0.333(2) 0.1853(16) 0.098(9) Uani 0.08 1 d D U P S 1
H5Q H 0.867183 0.354704 0.175877 0.117 Uiso 0.08 1 calc R U P S 1
C6Q C 0.764(5) 0.3430(15) 0.2192(12) 0.097(9) Uani 0.08 1 d D U P S 1
Cl1R Cl 0.9329(6) 0.2823(3) 0.1445(2) 0.081(2) Uani 0.4 1 d D U P T 2
Cl2R Cl 0.7506(7) 0.2988(4) 0.2047(2) 0.135(4) Uani 0.4 1 d D U P T 2
C1R C 0.8234(12) 0.2470(8) 0.1443(6) 0.086(5) Uani 0.4 1 d D U P T 2
C2R C 0.8109(13) 0.2137(7) 0.1143(5) 0.089(6) Uani 0.4 1 d D U P T 2
H2R H 0.862496 0.210988 0.095155 0.107 Uiso 0.4 1 calc R U P T 2
C3R C 0.7238(15) 0.1845(8) 0.1122(6) 0.089(6) Uani 0.4 1 d D U P T 2
H3R H 0.717643 0.160316 0.092662 0.107 Uiso 0.4 1 calc R U P T 2
C4R C 0.6455(14) 0.1906(8) 0.1389(6) 0.102(6) Uani 0.4 1 d D U P T 2
H4R H 0.584730 0.171367 0.137085 0.122 Uiso 0.4 1 calc R U P T 2
C5R C 0.6562(12) 0.2249(8) 0.1682(6) 0.098(6) Uani 0.4 1 d D U P T 2
H5R H 0.603146 0.228689 0.186672 0.117 Uiso 0.4 1 calc R U P T 2
C6R C 0.7443(12) 0.2539(8) 0.1705(6) 0.096(6) Uani 0.4 1 d D U P T 2
Cl1O Cl 0.8813(19) 0.2964(7) 0.1599(7) 0.093(7) Uani 0.13 1 d D U P U 3
Cl2O Cl 1.0461(14) 0.2299(11) 0.1197(12) 0.068(4) Uani 0.13 1 d D U P U 3
C1O C 0.8484(16) 0.2408(11) 0.1401(14) 0.047(6) Uani 0.13 1 d DG U P U 3
C2O C 0.7469(16) 0.2253(13) 0.1427(14) 0.039(5) Uani 0.13 1 d DG U P U 3
H2O H 0.697315 0.245437 0.155040 0.046 Uiso 0.13 1 calc R U P U 3
C3O C 0.718(2) 0.1802(14) 0.1272(15) 0.038(6) Uani 0.13 1 d DG U P U 3
H3O H 0.648559 0.169592 0.128961 0.045 Uiso 0.13 1 calc R U P U 3
C4O C 0.791(2) 0.1507(11) 0.1091(14) 0.041(7) Uani 0.13 1 d DG U P U 3
H4O H 0.770729 0.119892 0.098533 0.049 Uiso 0.13 1 calc R U P U 3
C5O C 0.892(2) 0.1662(10) 0.1065(13) 0.044(7) Uani 0.13 1 d DG U P U 3
H5O H 0.940610 0.146460 0.094444 0.053 Uiso 0.13 1 d R U P U 3
C6O C 0.9210(17) 0.2113(11) 0.1220(14) 0.047(6) Uani 0.13 1 d DG U P U 3
Cl1K Cl 0.9728(17) 0.1371(8) 0.0822(6) 0.060(5) Uiso 0.1 1 d G U P V 4
Cl2K Cl 1.019(2) 0.2380(12) 0.1213(16) 0.068(4) Uani 0.1 1 d G U P V 4
C1K C 0.875(4) 0.1743(18) 0.1035(17) 0.040(6) Uani 0.1 1 d G U P V 4
C2K C 0.777(4) 0.1551(17) 0.1048(19) 0.036(7) Uani 0.1 1 d G U P V 4
H2K H 0.760937 0.125659 0.091261 0.044 Uiso 0.1 1 calc R U P V 4
C3K C 0.701(3) 0.179(2) 0.126(2) 0.034(6) Uani 0.1 1 d G U P V 4
H3K H 0.632981 0.165754 0.126594 0.041 Uiso 0.1 1 calc R U P V 4
C4K C 0.723(3) 0.222(2) 0.1455(19) 0.039(5) Uani 0.1 1 d G U P V 4
H4K H 0.671536 0.238245 0.159865 0.046 Uiso 0.1 1 calc R U P V 4
C5K C 0.822(4) 0.2412(19) 0.1443(19) 0.039(6) Uani 0.1 1 d G U P V 4
H5K H 0.838045 0.270640 0.157803 0.046 Uiso 0.1 1 calc R U P V 4
C6K C 0.898(3) 0.217(2) 0.1233(19) 0.041(6) Uani 0.1 1 d G U P V 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
_geom_angle_publ_flag
N7 Pd1 N6 91.3(2) . . ?
N7 Pd1 N8 89.7(2) . . ?
N6 Pd1 N8 177.2(2) . . ?
N7 Pd1 N5 179.4(2) . . ?
N6 Pd1 N5 88.7(2) . . ?
N8 Pd1 N5 90.2(2) . . ?
C4 N1 C1 110.6(6) . . ?
C2 C1 N1 106.0(7) . . ?
C2 C1 C83 131.8(7) . . ?
N1 C1 C83 121.5(6) . . ?
C17 O1 C20 117.8(6) . . ?
C1 C2 C3 108.0(7) . . ?
C27 N2 C30 109.2(6) . . ?
C43 O2 C46 120.0(6) . . ?
C4 C3 C2 108.9(7) . . ?
C53 N3 C56 110.4(6) . . ?
C3 C4 N1 106.6(6) . . ?
C3 C4 C5 130.8(7) . . ?
N1 C4 C5 122.6(6) . . ?
C79 N4 C82 109.7(6) . . ?
C24 N5 C25 119.2(5) . . ?
C24 N5 Pd1 120.3(4) . . ?
C25 N5 Pd1 120.3(4) . . ?
C4 C5 C26 108.5(6) . . ?
C4 C5 C27 110.3(5) . . ?
C26 C5 C27 108.6(6) . . ?
C4 C5 C6 111.5(6) . . ?
C26 C5 C6 109.2(6) . . ?
C27 C5 C6 108.6(6) . . ?
C50 N6 C51 119.6(6) . . ?
C50 N6 Pd1 122.8(5) . . ?
C51 N6 Pd1 117.3(4) . . ?
C11 C6 C7 118.3(7) . . ?
C11 C6 C5 119.3(7) . . ?
C7 C6 C5 122.3(7) . . ?
C8 C7 C6 120.6(8) . . ?
C77 N7 C76 118.6(6) . . ?
C77 N7 Pd1 120.1(4) . . ?
C76 N7 Pd1 121.4(4) . . ?
C7 C8 C9 121.1(8) . . ?
C1A3 N8 C1A2 124.3(16) . . ?
C102 N8 C103 117.0(10) . . ?
C1A3 N8 Pd1 125.8(12) . . ?
C102 N8 Pd1 128.2(7) . . ?
C1A2 N8 Pd1 107.9(11) . . ?
C103 N8 Pd1 114.4(7) . . ?
C10 C9 C8 118.4(8) . . ?
C10 C9 C12 120.7(8) . . ?
C8 C9 C12 120.7(8) . . ?
C9 C10 C11 120.9(8) . . ?
C6 C11 C10 120.5(7) . . ?
C13 C12 C9 174.6(13) . . ?
C12 C13 C14 176.9(11) . . ?
C19' C14 C15 118.5(10) . . ?
C19' C14 C13 111.2(11) . . ?
C15 C14 C13 121.3(9) . . ?
C15 C14 C19 113.2(8) . . ?
C13 C14 C19 124.3(9) . . ?
C14 C15 C16 121.1(7) . . ?
C17 C16 C15 120.3(7) . . ?
C18 C17 C16 121.8(8) . . ?
C18 C17 O1 117.8(8) . . ?
C16 C17 O1 117.0(7) . . ?
C16 C17 C18' 112.1(9) . . ?
O1 C17 C18' 127.7(9) . . ?
O1 C20 C21 110.6(6) . . ?
C25 C21 C22 117.6(6) . . ?
C25 C21 C20 120.9(6) . . ?
C22 C21 C20 121.3(6) . . ?
C23 C22 C21 120.1(6) . . ?
C22 C23 C24 119.5(6) . . ?
N5 C24 C23 121.4(6) . . ?
N5 C25 C21 122.1(6) . . ?
C28 C27 N2 109.1(6) . . ?
C28 C27 C5 130.1(7) . . ?
N2 C27 C5 120.8(6) . . ?
C27 C28 C29 106.3(7) . . ?
C30 C29 C28 107.7(7) . . ?
C29 C30 N2 107.8(7) . . ?
C29 C30 C31 129.9(7) . . ?
N2 C30 C31 122.3(7) . . ?
C53 C31 C32 111.3(7) . . ?
C53 C31 C52 109.0(6) . . ?
C32 C31 C52 106.9(6) . . ?
C53 C31 C30 109.8(6) . . ?
C32 C31 C30 111.1(6) . . ?
C52 C31 C30 108.5(7) . . ?
C37 C32 C33 117.2(7) . . ?
C37 C32 C31 120.7(7) . . ?
C33 C32 C31 121.6(8) . . ?
C34 C33 C32 121.3(8) . . ?
C35 C34 C33 121.5(8) . . ?
C34 C35 C36 117.6(8) . . ?
C34 C35 C38 123.0(8) . . ?
C36 C35 C38 119.3(8) . . ?
C37 C36 C35 121.2(9) . . ?
C36 C37 C32 121.1(8) . . ?
C39 C38 C35 178.3(10) . . ?
C38 C39 C40 176.7(10) . . ?
C41 C40 C45 116.6(7) . . ?
C41 C40 C39 122.3(7) . . ?
C45 C40 C39 121.1(8) . . ?
C40 C41 C42 121.5(7) . . ?
C43 C42 C41 119.8(7) . . ?
C42 C43 C44 119.4(8) . . ?
C42 C43 O2 125.8(7) . . ?
C44 C43 O2 114.6(7) . . ?
C45 C44 C43 120.9(9) . . ?
C44 C45 C40 121.7(9) . . ?
O2 C46 C47 109.0(6) . . ?
C48 C47 C51 118.6(6) . . ?
C48 C47 C46 121.9(6) . . ?
C51 C47 C46 119.5(6) . . ?
C47 C48 C49 119.6(6) . . ?
C48 C49 C50 118.8(6) . . ?
N6 C50 C49 121.6(6) . . ?
N6 C51 C47 121.7(6) . . ?
N3 C53 C54 107.3(7) . . ?
N3 C53 C31 121.8(6) . . ?
C54 C53 C31 130.7(8) . . ?
C53 C54 C55 107.7(8) . . ?
C56 C55 C54 108.5(7) . . ?
C55 C56 N3 106.0(8) . . ?
C55 C56 C57 131.6(7) . . ?
N3 C56 C57 122.4(7) . . ?
C58' C57 C56 103.9(8) . . ?
C58' C57 C79 117.0(8) . . ?
C56 C57 C79 110.8(6) . . ?
C58' C57 C78 106.9(9) . . ?
C56 C57 C78 109.5(7) . . ?
C79 C57 C78 108.4(6) . . ?
C56 C57 C58 116.1(7) . . ?
C79 C57 C58 104.6(8) . . ?
C78 C57 C58 107.1(9) . . ?
O3' C72 C73 103.4(6) . . ?
C73 C72 O3 111.4(7) . . ?
C77 C73 C74 117.6(6) . . ?
C77 C73 C72 121.5(6) . . ?
C74 C73 C72 120.9(6) . . ?
C73 C74 C75 119.5(6) . . ?
C76 C75 C74 119.5(6) . . ?
N7 C76 C75 121.5(6) . . ?
N7 C77 C73 123.4(6) . . ?
N4 C79 C80 106.4(6) . . ?
N4 C79 C57 122.4(6) . . ?
C80 C79 C57 131.2(6) . . ?
C79 C80 C81 108.5(7) . . ?
C82 C81 C80 108.1(7) . . ?
C81 C82 N4 107.2(7) . . ?
C81 C82 C83 131.0(7) . . ?
N4 C82 C83 121.6(6) . . ?
C1 C83 C82 114.3(7) . . ?
C1 C83 C84 108.4(6) . . ?
C82 C83 C84 110.4(6) . . ?
C1 C83 C104 108.3(7) . . ?
C82 C83 C104 107.1(6) . . ?
C84 C83 C104 108.1(7) . . ?
C85 C84 C89 118.4(8) . . ?
C85 C84 C83 122.8(7) . . ?
C89 C84 C83 118.8(7) . . ?
C84 C85 C86 121.6(8) . . ?
C85 C86 C87 119.5(8) . . ?
C88 C87 C86 119.5(8) . . ?
C88 C87 C90 120.1(8) . . ?
C86 C87 C90 120.2(9) . . ?
C87 C88 C89 120.7(8) . . ?
C88 C89 C84 120.1(8) . . ?
C91 C90 C87 172.6(14) . . ?
C91' C90 C87 163.1(14) . . ?
C69 O3 C72 117.6(9) . . ?
C17 C18 C19 117.6(11) . . ?
C18 C19 C14 121.5(10) . . ?
C63 C58 C59 119.2(8) . . ?
C63 C58 C57 122.6(8) . . ?
C59 C58 C57 117.9(9) . . ?
C58 C59 C60 120.6(8) . . ?
C59 C60 C61 120.1(7) . . ?
C60 C61 C62 119.0(7) . . ?
C60 C61 C64 120.3(10) . . ?
C62 C61 C64 120.7(10) . . ?
C61 C62 C63 120.7(7) . . ?
C58 C63 C62 119.9(8) . . ?
C65 C64 C61 177.1(16) . . ?
C64 C65 C66 170.0(17) . . ?
C71 C66 C67 116.8(10) . . ?
C71 C66 C65 122.3(11) . . ?
C67 C66 C65 120.8(10) . . ?
C68 C67 C66 121.6(11) . . ?
C67 C68 C69 119.6(11) . . ?
C70 C69 O3 127.4(10) . . ?
C70 C69 C68 117.8(10) . . ?
O3 C69 C68 114.6(10) . . ?
C69 C70 C71 121.5(10) . . ?
C66 C71 C70 121.8(11) . . ?
C95 O4 C98 117.6(11) . . ?
C90 C91 C92 158.8(18) . . ?
C97 C92 C93 119.0(12) . . ?
C97 C92 C91 124.4(15) . . ?
C93 C92 C91 116.7(13) . . ?
C94 C93 C92 118.6(14) . . ?
C93 C94 C95 121.7(15) . . ?
C96 C95 O4 124.7(12) . . ?
C96 C95 C94 118.4(13) . . ?
O4 C95 C94 116.8(13) . . ?
C97 C96 C95 120.0(13) . . ?
C92 C97 C96 122.2(13) . . ?
O4 C98 C99 110.3(11) . . ?
C100 C99 C103 117.8(12) . . ?
C100 C99 C98 123.3(11) . . ?
C103 C99 C98 118.7(12) . . ?
C101 C100 C99 120.1(12) . . ?
C100 C101 C102 120.5(13) . . ?
N8 C102 C101 121.1(13) . . ?
C99 C103 N8 123.1(13) . . ?
C69' O3' C72 116.0(9) . . ?
C19' C18' C17 117.6(15) . . ?
C14 C19' C18' 118.0(18) . . ?
C59' C58' C63' 120.0 . . ?
C59' C58' C57 122.6(8) . . ?
C63' C58' C57 117.4(8) . . ?
C58' C59' C60' 120.0 . . ?
C59' C60' C61' 120.0 . . ?
C62' C61' C60' 120.0 . . ?
C62' C61' C64' 119.8(10) . . ?
C60' C61' C64' 120.1(10) . . ?
C61' C62' C63' 120.0 . . ?
C62' C63' C58' 120.0 . . ?
C65' C64' C61' 174.5(17) . . ?
C64' C65' C66' 173.5(19) . . ?
C71' C66' C67' 116.8(10) . . ?
C71' C66' C65' 122.4(11) . . ?
C67' C66' C65' 120.6(11) . . ?
C68' C67' C66' 121.7(11) . . ?
C67' C68' C69' 119.5(11) . . ?
C70' C69' O3' 129.1(11) . . ?
C70' C69' C68' 117.8(10) . . ?
O3' C69' C68' 112.9(11) . . ?
C69' C70' C71' 121.9(10) . . ?
C66' C71' C70' 121.5(11) . . ?
C95' O4' C98' 117.5(17) . . ?
C90 C91' C92' 176(2) . . ?
C93' C92' C97' 120.0 . . ?
C93' C92' C91' 119.1(12) . . ?
C97' C92' C91' 120.8(12) . . ?
C92' C93' C94' 120.0 . . ?
C95' C94' C93' 120.0 . . ?
C94' C95' C96' 120.0 . . ?
C94' C95' O4' 125.8(12) . . ?
C96' C95' O4' 114.2(12) . . ?
C97' C96' C95' 120.0 . . ?
C96' C97' C92' 120.0 . . ?
O4' C98' C99' 107.3(16) . . ?
C1A0 C99' C1A3 117.9(19) . . ?
C1A0 C99' C98' 121.3(18) . . ?
C1A3 C99' C98' 120.6(18) . . ?
C99' C1A0 C1A1 121(2) . . ?
C1A0 C1A1 C1A2 120(2) . . ?
N8 C1A2 C1A1 112(2) . . ?
N8 C1A3 C99' 123(2) . . ?
O1A C1A N1A 131(2) . . ?
C1A N1A C2A 113.7(14) . . ?
C3A C2A N1A 106.5(11) . . ?
C2A C3A C4A 113.9(10) . . ?
C5A C4A C3A 111.0(9) . . ?
C4A C5A C6A 112.8(9) . . ?
N2A C6A C5A 110.7(10) . . ?
C7A N2A C6A 123.7(11) . . ?
O2A C7A N2A 122.5(14) . . ?
O1A C1A' N1A' 123.3(15) . . ?
C1A' N1A' C2A' 99.1(10) . . ?
C3A' C2A' N1A' 89.0(10) . . ?
C2A' C3A' C4A' 113.3(13) . . ?
C5A' C4A' C3A' 107.6(12) . . ?
C4A' C5A' C6A' 109.7(11) . . ?
N2A' C6A' C5A' 108.6(12) . . ?
C7A' N2A' C6A' 123.4(13) . . ?
O2A C7A' N2A' 118.0(16) . . ?
F4A B1A F1A 113.2(6) . . ?
F4A B1A F2A 111.2(6) . . ?
F1A B1A F2A 110.4(7) . . ?
F4A B1A F3A 108.0(7) . . ?
F1A B1A F3A 109.4(7) . . ?
F2A B1A F3A 104.3(6) . . ?
F5A B2A F8A 109.2(9) . . ?
F5A B2A F6A 111.6(9) . . ?
F8A B2A F6A 111.1(9) . . ?
F5A B2A F7A 109.0(9) . . ?
F8A B2A F7A 108.5(9) . . ?
F6A B2A F7A 107.3(10) . . ?
F5A' B2A' F8A' 109.8(10) . . ?
F5A' B2A' F6A' 112.1(10) . . ?
F8A' B2A' F6A' 110.7(10) . . ?
F5A' B2A' F7A' 109.8(10) . . ?
F8A' B2A' F7A' 109.0(10) . . ?
F6A' B2A' F7A' 105.4(10) . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S Cl1S 117.7(6) . . ?
C6S C1S Cl1S 122.2(6) . . ?
C3S C2S C1S 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S Cl2S 119.3(6) . . ?
C1S C6S Cl2S 120.7(6) . . ?
C2L C1L C6L 120.0 . . ?
C2L C1L Cl1L 118.0(6) . . ?
C6L C1L Cl1L 121.9(6) . . ?
C3L C2L C1L 120.0 . . ?
C2L C3L C4L 120.0 . . ?
C5L C4L C3L 120.0 . . ?
C4L C5L C6L 120.0 . . ?
C5L C6L C1L 120.0 . . ?
C5L C6L Cl2L 119.0(6) . . ?
C1L C6L Cl2L 121.0(6) . . ?
C2M C1M C6M 120.0 . . ?
C2M C1M Cl1M 118.2(6) . . ?
C6M C1M Cl1M 121.8(6) . . ?
C3M C2M C1M 120.0 . . ?
C2M C3M C4M 120.0 . . ?
C5M C4M C3M 120.0 . . ?
C6M C5M C4M 120.0 . . ?
C5M C6M C1M 120.0 . . ?
C5M C6M Cl2M 119.4(6) . . ?
C1M C6M Cl2M 120.6(6) . . ?
C6T C1T C2T 119.6(6) . . ?
C6T C1T Cl1T 123.3(6) . . ?
C2T C1T Cl1T 116.7(6) . . ?
C3T C2T C1T 120.8(6) . . ?
C2T C3T C4T 118.8(6) . . ?
C5T C4T C3T 120.8(7) . . ?
C4T C5T C6T 119.5(6) . . ?
C1T C6T C5T 119.6(6) . . ?
C1T C6T Cl2T 120.8(6) . . ?
C5T C6T Cl2T 119.6(6) . . ?
C2U C1U C6U 119.4(6) . . ?
C2U C1U Cl1U 118.5(7) . . ?
C6U C1U Cl1U 122.0(7) . . ?
C1U C2U C3U 119.4(8) . . ?
C2U C3U C4U 118.9(8) . . ?
C5U C4U C3U 119.0(7) . . ?
C4U C5U C6U 119.8(7) . . ?
C1U C6U C5U 120.0(6) . . ?
C1U C6U Cl2U 120.4(7) . . ?
C5U C6U Cl2U 119.4(8) . . ?
C2Z C1Z C6Z 120.0 . . ?
C2Z C1Z Cl1Z 118.4(5) . . ?
C6Z C1Z Cl1Z 121.0(5) . . ?
C1Z C2Z C3Z 120.0 . . ?
C2Z C3Z C4Z 120.0 . . ?
C5Z C4Z C3Z 120.0 . . ?
C4Z C5Z C6Z 120.0 . . ?
C5Z C6Z C1Z 120.0 . . ?
C5Z C6Z Cl2Z 119.7(6) . . ?
C1Z C6Z Cl2Z 120.3(6) . . ?
C6N C1N C2N 119.1(6) . . ?
C6N C1N Cl1N 122.4(7) . . ?
C2N C1N Cl1N 118.4(7) . . ?
C3N C2N C1N 120.5(7) . . ?
C2N C3N C4N 120.2(7) . . ?
C5N C4N C3N 119.6(7) . . ?
C4N C5N C6N 119.9(7) . . ?
C1N C6N C5N 120.6(6) . . ?
C1N C6N Cl2N 120.3(7) . . ?
C5N C6N Cl2N 119.1(7) . . ?
C2W C1W C6W 118.4(9) . . ?
C2W C1W Cl1W 118.7(9) . . ?
C6W C1W Cl1W 119.2(8) . . ?
C3W C2W C1W 119.9(7) . . ?
C2W C3W C4W 120.3(7) . . ?
C3W C4W C5W 119.7(7) . . ?
C6W C5W C4W 119.3(8) . . ?
C5W C6W C1W 120.1(6) . . ?
C5W C6W Cl2W 120.9(9) . . ?
C1W C6W Cl2W 118.6(8) . . ?
C2Y C1Y C6Y 120.0 . . ?
C2Y C1Y Cl1Y 118.5(7) . . ?
C6Y C1Y Cl1Y 120.3(7) . . ?
C3Y C2Y C1Y 120.0 . . ?
C2Y C3Y C4Y 120.0 . . ?
C5Y C4Y C3Y 120.0 . . ?
C4Y C5Y C6Y 120.0 . . ?
C5Y C6Y C1Y 120.0 . . ?
C5Y C6Y Cl2Y 120.1(6) . . ?
C1Y C6Y Cl2Y 119.7(6) . . ?
C6F C1F C2F 119.4(5) . . ?
C6F C1F Cl1F 121.7(5) . . ?
C2F C1F Cl1F 118.8(6) . . ?
C3F C2F C1F 119.9(6) . . ?
C2F C3F C4F 119.6(7) . . ?
C5F C4F C3F 119.2(7) . . ?
C4F C5F C6F 119.2(7) . . ?
C1F C6F C5F 120.4(5) . . ?
C1F C6F Cl2F 120.6(6) . . ?
C5F C6F Cl2F 118.8(6) . . ?
C2Q C1Q C6Q 119.1(8) . . ?
C2Q C1Q Cl1Q 118.0(10) . . ?
C6Q C1Q Cl1Q 120.8(10) . . ?
C3Q C2Q C1Q 119.8(10) . . ?
C2Q C3Q C4Q 119.4(9) . . ?
C5Q C4Q C3Q 119.4(8) . . ?
C4Q C5Q C6Q 119.3(10) . . ?
C1Q C6Q C5Q 119.5(9) . . ?
C1Q C6Q Cl2Q 119.6(9) . . ?
C5Q C6Q Cl2Q 119.2(10) . . ?
C6R C1R C2R 119.7(6) . . ?
C6R C1R Cl1R 122.4(7) . . ?
C2R C1R Cl1R 117.6(7) . . ?
C3R C2R C1R 120.5(7) . . ?
C2R C3R C4R 119.7(7) . . ?
C3R C4R C5R 119.9(7) . . ?
C4R C5R C6R 120.3(7) . . ?
C1R C6R C5R 119.7(6) . . ?
C1R C6R Cl2R 121.3(7) . . ?
C5R C6R Cl2R 118.9(7) . . ?
C2O C1O C6O 120.0 . . ?
C2O C1O Cl1O 118.6(6) . . ?
C6O C1O Cl1O 121.4(6) . . ?
C3O C2O C1O 120.0 . . ?
C2O C3O C4O 120.0 . . ?
C3O C4O C5O 120.0 . . ?
C4O C5O C6O 120.0 . . ?
C5O C6O C1O 120.0 . . ?
C5O C6O Cl2O 120.1(7) . . ?
C1O C6O Cl2O 119.9(7) . . ?
C2K C1K C6K 120.0 . . ?
C2K C1K Cl1K 117(3) . . ?
C6K C1K Cl1K 122(3) . . ?
C3K C2K C1K 120.0 . . ?
C2K C3K C4K 120.0 . . ?
C5K C4K C3K 120.0 . . ?
C4K C5K C6K 120.0 . . ?
C5K C6K C1K 120.0 . . ?
C5K C6K Cl2K 122(3) . . ?
C1K C6K Cl2K 118(3) . . ?
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 N7 2.018(5) . ?
Pd1 N6 2.031(5) . ?
Pd1 N8 2.032(5) . ?
Pd1 N5 2.034(5) . ?
N1 C4 1.364(9) . ?
N1 C1 1.375(9) . ?
C1 C2 1.373(11) . ?
C1 C83 1.494(11) . ?
O1 C17 1.377(8) . ?
O1 C20 1.436(9) . ?
C2 C3 1.388(12) . ?
N2 C27 1.363(9) . ?
N2 C30 1.369(9) . ?
O2 C43 1.390(9) . ?
O2 C46 1.415(10) . ?
C3 C4 1.354(11) . ?
N3 C53 1.356(10) . ?
N3 C56 1.397(9) . ?
C4 C5 1.519(10) . ?
N4 C79 1.372(9) . ?
N4 C82 1.391(9) . ?
N5 C24 1.338(8) . ?
N5 C25 1.347(8) . ?
C5 C26 1.520(11) . ?
C5 C27 1.543(10) . ?
C5 C6 1.545(11) . ?
N6 C50 1.317(8) . ?
N6 C51 1.340(8) . ?
C6 C11 1.390(11) . ?
C6 C7 1.408(11) . ?
C7 C8 1.376(12) . ?
N7 C77 1.339(9) . ?
N7 C76 1.355(8) . ?
C8 C9 1.392(12) . ?
N8 C1A3 1.22(3) . ?
N8 C102 1.318(19) . ?
N8 C1A2 1.40(3) . ?
N8 C103 1.405(16) . ?
C9 C10 1.387(12) . ?
C9 C12 1.433(12) . ?
C10 C11 1.395(12) . ?
C12 C13 1.181(13) . ?
C13 C14 1.449(13) . ?
C14 C19' 1.24(2) . ?
C14 C15 1.345(11) . ?
C14 C19 1.519(16) . ?
C15 C16 1.387(10) . ?
C16 C17 1.368(10) . ?
C17 C18 1.302(14) . ?
C17 C18' 1.53(2) . ?
C20 C21 1.489(10) . ?
C21 C25 1.390(9) . ?
C21 C22 1.395(9) . ?
C22 C23 1.356(10) . ?
C23 C24 1.390(9) . ?
C27 C28 1.352(10) . ?
C28 C29 1.436(11) . ?
C29 C30 1.358(11) . ?
C30 C31 1.540(11) . ?
C31 C53 1.515(11) . ?
C31 C32 1.520(11) . ?
C31 C52 1.531(11) . ?
C32 C37 1.390(12) . ?
C32 C33 1.407(11) . ?
C33 C34 1.384(12) . ?
C34 C35 1.376(12) . ?
C35 C36 1.404(12) . ?
C35 C38 1.450(12) . ?
C36 C37 1.388(12) . ?
C38 C39 1.191(11) . ?
C39 C40 1.442(11) . ?
C40 C41 1.379(11) . ?
C40 C45 1.397(13) . ?
C41 C42 1.395(10) . ?
C42 C43 1.357(10) . ?
C43 C44 1.377(13) . ?
C44 C45 1.349(14) . ?
C46 C47 1.515(10) . ?
C47 C48 1.365(9) . ?
C47 C51 1.393(10) . ?
C48 C49 1.373(10) . ?
C49 C50 1.400(10) . ?
C53 C54 1.365(10) . ?
C54 C55 1.416(13) . ?
C55 C56 1.358(12) . ?
C56 C57 1.495(13) . ?
C57 C58' 1.488(10) . ?
C57 C79 1.523(11) . ?
C57 C78 1.557(9) . ?
C57 C58 1.653(13) . ?
C72 O3' 1.412(12) . ?
C72 C73 1.482(10) . ?
C72 O3 1.507(12) . ?
C73 C77 1.378(9) . ?
C73 C74 1.384(9) . ?
C74 C75 1.394(10) . ?
C75 C76 1.363(10) . ?
C79 C80 1.378(10) . ?
C80 C81 1.399(11) . ?
C81 C82 1.356(10) . ?
C82 C83 1.523(11) . ?
C83 C84 1.542(12) . ?
C83 C104 1.558(10) . ?
C84 C85 1.376(11) . ?
C84 C89 1.398(11) . ?
C85 C86 1.384(12) . ?
C86 C87 1.400(12) . ?
C87 C88 1.368(12) . ?
C87 C90 1.443(12) . ?
C88 C89 1.395(12) . ?
C90 C91 1.115(11) . ?
C90 C91' 1.265(12) . ?
O3 C69 1.369(14) . ?
C18 C19 1.371(17) . ?
C58 C63 1.388(7) . ?
C58 C59 1.388(6) . ?
C59 C60 1.390(6) . ?
C60 C61 1.390(6) . ?
C61 C62 1.390(6) . ?
C61 C64 1.449(12) . ?
C62 C63 1.391(6) . ?
C64 C65 1.220(14) . ?
C65 C66 1.425(14) . ?
C66 C71 1.345(15) . ?
C66 C67 1.406(15) . ?
C67 C68 1.354(14) . ?
C68 C69 1.430(14) . ?
C69 C70 1.318(14) . ?
C70 C71 1.399(12) . ?
O4 C95 1.365(15) . ?
O4 C98 1.430(16) . ?
C91 C92 1.450(12) . ?
C92 C97 1.343(19) . ?
C92 C93 1.41(2) . ?
C93 C94 1.34(2) . ?
C94 C95 1.398(19) . ?
C95 C96 1.364(19) . ?
C96 C97 1.357(18) . ?
C98 C99 1.499(19) . ?
C99 C100 1.375(18) . ?
C99 C103 1.389(19) . ?
C100 C101 1.35(2) . ?
C101 C102 1.43(2) . ?
O3' C69' 1.360(14) . ?
C18' C19' 1.45(3) . ?
C58' C59' 1.3900 . ?
C58' C63' 1.3900 . ?
C59' C60' 1.3900 . ?
C60' C61' 1.3900 . ?
C61' C62' 1.3900 . ?
C61' C64' 1.450(11) . ?
C62' C63' 1.3900 . ?
C64' C65' 1.220(14) . ?
C65' C66' 1.424(14) . ?
C66' C71' 1.346(15) . ?
C66' C67' 1.406(15) . ?
C67' C68' 1.351(15) . ?
C68' C69' 1.430(15) . ?
C69' C70' 1.318(14) . ?
C70' C71' 1.398(12) . ?
O4' C95' 1.402(19) . ?
O4' C98' 1.42(3) . ?
C91' C92' 1.567(11) . ?
C92' C93' 1.3900 . ?
C92' C97' 1.3900 . ?
C93' C94' 1.3900 . ?
C94' C95' 1.3900 . ?
C95' C96' 1.3900 . ?
C96' C97' 1.3900 . ?
C98' C99' 1.54(2) . ?
C99' C1A0 1.30(3) . ?
C99' C1A3 1.41(3) . ?
C1A0 C1A1 1.37(3) . ?
C1A1 C1A2 1.46(3) . ?
O1A C1A' 1.230(11) . ?
O1A C1A 1.263(12) . ?
O2A C7A 1.227(11) . ?
O2A C7A' 1.232(12) . ?
C1A N1A 1.339(10) . ?
N1A C2A 1.544(10) . ?
C2A C3A 1.533(7) . ?
C3A C4A 1.543(7) . ?
C4A C5A 1.534(7) . ?
C5A C6A 1.535(7) . ?
C6A N2A 1.465(13) . ?
N2A C7A 1.337(15) . ?
C1A' N1A' 1.343(10) . ?
N1A' C2A' 1.577(10) . ?
C2A' C3A' 1.513(14) . ?
C3A' C4A' 1.533(13) . ?
C4A' C5A' 1.529(14) . ?
C5A' C6A' 1.534(13) . ?
C6A' N2A' 1.473(15) . ?
N2A' C7A' 1.322(17) . ?
B1A F4A 1.360(9) . ?
B1A F1A 1.366(8) . ?
B1A F2A 1.372(9) . ?
B1A F3A 1.404(9) . ?
B2A F5A 1.362(10) . ?
B2A F8A 1.362(10) . ?
B2A F6A 1.366(10) . ?
B2A F7A 1.397(11) . ?
B2A' F5A' 1.362(10) . ?
B2A' F8A' 1.364(10) . ?
B2A' F6A' 1.369(10) . ?
B2A' F7A' 1.396(10) . ?
Cl1S C1S 1.715(7) . ?
Cl2S C6S 1.711(7) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
Cl1L C1L 1.716(7) . ?
Cl2L C6L 1.705(7) . ?
C1L C2L 1.3900 . ?
C1L C6L 1.3900 . ?
C2L C3L 1.3900 . ?
C3L C4L 1.3900 . ?
C4L C5L 1.3900 . ?
C5L C6L 1.3900 . ?
Cl1M C1M 1.717(7) . ?
Cl2M C6M 1.705(7) . ?
C1M C2M 1.3900 . ?
C1M C6M 1.3900 . ?
C2M C3M 1.3900 . ?
C3M C4M 1.3900 . ?
C4M C5M 1.3900 . ?
C5M C6M 1.3900 . ?
Cl1T C1T 1.716(7) . ?
Cl2T C6T 1.707(7) . ?
C1T C6T 1.386(5) . ?
C1T C2T 1.393(5) . ?
C2T C3T 1.379(5) . ?
C3T C4T 1.394(5) . ?
C4T C5T 1.385(5) . ?
C5T C6T 1.394(5) . ?
Cl1U C1U 1.714(7) . ?
Cl2U C6U 1.706(7) . ?
C1U C2U 1.388(5) . ?
C1U C6U 1.389(5) . ?
C2U C3U 1.389(5) . ?
C3U C4U 1.390(5) . ?
C4U C5U 1.388(5) . ?
C5U C6U 1.394(5) . ?
Cl1Z C1Z 1.717(6) . ?
Cl2Z C6Z 1.706(7) . ?
C1Z C2Z 1.3900 . ?
C1Z C6Z 1.3900 . ?
C2Z C3Z 1.3900 . ?
C3Z C4Z 1.3900 . ?
C4Z C5Z 1.3900 . ?
C5Z C6Z 1.3900 . ?
Cl1N C1N 1.717(7) . ?
Cl2N C6N 1.704(7) . ?
C1N C6N 1.388(5) . ?
C1N C2N 1.390(5) . ?
C2N C3N 1.386(5) . ?
C3N C4N 1.390(5) . ?
C4N C5N 1.388(5) . ?
C5N C6N 1.392(5) . ?
Cl1W C1W 1.721(7) . ?
Cl2W C6W 1.705(7) . ?
C1W C2W 1.390(5) . ?
C1W C6W 1.395(5) . ?
C2W C3W 1.389(5) . ?
C3W C4W 1.390(5) . ?
C4W C5W 1.391(5) . ?
C5W C6W 1.389(5) . ?
Cl1Y C1Y 1.716(7) . ?
Cl2Y C6Y 1.708(7) . ?
C1Y C2Y 1.3900 . ?
C1Y C6Y 1.3900 . ?
C2Y C3Y 1.3900 . ?
C3Y C4Y 1.3900 . ?
C4Y C5Y 1.3900 . ?
C5Y C6Y 1.3900 . ?
Cl1F C1F 1.717(7) . ?
Cl2F C6F 1.702(7) . ?
C1F C6F 1.391(5) . ?
C1F C2F 1.391(5) . ?
C2F C3F 1.389(5) . ?
C3F C4F 1.391(5) . ?
C4F C5F 1.390(5) . ?
C5F C6F 1.392(5) . ?
Cl1Q C1Q 1.718(7) . ?
Cl2Q C6Q 1.707(8) . ?
C1Q C2Q 1.391(5) . ?
C1Q C6Q 1.393(5) . ?
C2Q C3Q 1.389(5) . ?
C3Q C4Q 1.392(5) . ?
C4Q C5Q 1.390(6) . ?
C5Q C6Q 1.393(6) . ?
Cl1R C1R 1.718(7) . ?
Cl2R C6R 1.708(7) . ?
C1R C6R 1.389(5) . ?
C1R C2R 1.390(5) . ?
C2R C3R 1.387(5) . ?
C3R C4R 1.388(5) . ?
C4R C5R 1.390(5) . ?
C5R C6R 1.393(5) . ?
Cl1O C1O 1.716(7) . ?
Cl2O C6O 1.707(7) . ?
C1O C2O 1.3900 . ?
C1O C6O 1.3900 . ?
C2O C3O 1.3900 . ?
C3O C4O 1.3900 . ?
C4O C5O 1.3900 . ?
C5O C6O 1.3900 . ?
Cl1K C1K 1.78(5) . ?
Cl2K C6K 1.67(4) . ?
C1K C2K 1.3900 . ?
C1K C6K 1.3900 . ?
C2K C3K 1.3900 . ?
C3K C4K 1.3900 . ?
C4K C5K 1.3900 . ?
C5K C6K 1.3900 . ?
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
C4 N1 C1 C2 -1.5(9) . . . . ?
C4 N1 C1 C83 169.6(7) . . . . ?
N1 C1 C2 C3 1.7(9) . . . . ?
C83 C1 C2 C3 -168.1(8) . . . . ?
C1 C2 C3 C4 -1.3(10) . . . . ?
C2 C3 C4 N1 0.4(9) . . . . ?
C2 C3 C4 C5 179.7(8) . . . . ?
C1 N1 C4 C3 0.7(8) . . . . ?
C1 N1 C4 C5 -178.7(6) . . . . ?
C3 C4 C5 C26 3.9(11) . . . . ?
N1 C4 C5 C26 -176.9(7) . . . . ?
C3 C4 C5 C27 122.8(8) . . . . ?
N1 C4 C5 C27 -57.9(9) . . . . ?
C3 C4 C5 C6 -116.4(9) . . . . ?
N1 C4 C5 C6 62.8(8) . . . . ?
C4 C5 C6 C11 -165.7(7) . . . . ?
C26 C5 C6 C11 74.4(9) . . . . ?
C27 C5 C6 C11 -43.9(9) . . . . ?
C4 C5 C6 C7 19.5(10) . . . . ?
C26 C5 C6 C7 -100.4(8) . . . . ?
C27 C5 C6 C7 141.2(7) . . . . ?
C11 C6 C7 C8 1.6(12) . . . . ?
C5 C6 C7 C8 176.4(7) . . . . ?
C6 C7 C8 C9 1.0(13) . . . . ?
C7 C8 C9 C10 -3.1(13) . . . . ?
C7 C8 C9 C12 -178.1(8) . . . . ?
C8 C9 C10 C11 2.7(14) . . . . ?
C12 C9 C10 C11 177.7(9) . . . . ?
C7 C6 C11 C10 -2.0(12) . . . . ?
C5 C6 C11 C10 -177.0(7) . . . . ?
C9 C10 C11 C6 -0.1(13) . . . . ?
C19' C14 C15 C16 32.8(18) . . . . ?
C13 C14 C15 C16 177.2(9) . . . . ?
C19 C14 C15 C16 -14.8(13) . . . . ?
C14 C15 C16 C17 -0.6(12) . . . . ?
C15 C16 C17 C18 19.4(13) . . . . ?
C15 C16 C17 O1 178.2(6) . . . . ?
C15 C16 C17 C18' -20.4(13) . . . . ?
C20 O1 C17 C18 -46.0(11) . . . . ?
C20 O1 C17 C16 154.3(7) . . . . ?
C20 O1 C17 C18' -3.8(14) . . . . ?
C17 O1 C20 C21 133.4(7) . . . . ?
O1 C20 C21 C25 -40.8(10) . . . . ?
O1 C20 C21 C22 144.8(7) . . . . ?
C25 C21 C22 C23 3.0(10) . . . . ?
C20 C21 C22 C23 177.6(7) . . . . ?
C21 C22 C23 C24 -2.1(10) . . . . ?
C25 N5 C24 C23 -0.5(10) . . . . ?
Pd1 N5 C24 C23 -175.4(5) . . . . ?
C22 C23 C24 N5 0.8(10) . . . . ?
C24 N5 C25 C21 1.4(9) . . . . ?
Pd1 N5 C25 C21 176.4(5) . . . . ?
C22 C21 C25 N5 -2.7(10) . . . . ?
C20 C21 C25 N5 -177.4(7) . . . . ?
C30 N2 C27 C28 -2.9(7) . . . . ?
C30 N2 C27 C5 174.8(6) . . . . ?
C4 C5 C27 C28 -104.4(8) . . . . ?
C26 C5 C27 C28 14.4(10) . . . . ?
C6 C5 C27 C28 133.1(8) . . . . ?
C4 C5 C27 N2 78.5(8) . . . . ?
C26 C5 C27 N2 -162.7(6) . . . . ?
C6 C5 C27 N2 -44.0(8) . . . . ?
N2 C27 C28 C29 2.5(8) . . . . ?
C5 C27 C28 C29 -174.9(7) . . . . ?
C27 C28 C29 C30 -1.2(8) . . . . ?
C28 C29 C30 N2 -0.5(8) . . . . ?
C28 C29 C30 C31 176.3(7) . . . . ?
C27 N2 C30 C29 2.0(7) . . . . ?
C27 N2 C30 C31 -175.1(6) . . . . ?
C29 C30 C31 C53 107.1(9) . . . . ?
N2 C30 C31 C53 -76.5(8) . . . . ?
C29 C30 C31 C32 -129.3(8) . . . . ?
N2 C30 C31 C32 47.1(9) . . . . ?
C29 C30 C31 C52 -12.1(10) . . . . ?
N2 C30 C31 C52 164.3(6) . . . . ?
C53 C31 C32 C37 -33.0(10) . . . . ?
C52 C31 C32 C37 86.0(10) . . . . ?
C30 C31 C32 C37 -155.7(8) . . . . ?
C53 C31 C32 C33 155.8(7) . . . . ?
C52 C31 C32 C33 -85.2(9) . . . . ?
C30 C31 C32 C33 33.1(10) . . . . ?
C37 C32 C33 C34 1.1(13) . . . . ?
C31 C32 C33 C34 172.6(8) . . . . ?
C32 C33 C34 C35 -0.8(14) . . . . ?
C33 C34 C35 C36 -0.4(14) . . . . ?
C33 C34 C35 C38 -177.3(9) . . . . ?
C34 C35 C36 C37 1.4(14) . . . . ?
C38 C35 C36 C37 178.4(9) . . . . ?
C35 C36 C37 C32 -1.1(15) . . . . ?
C33 C32 C37 C36 -0.1(13) . . . . ?
C31 C32 C37 C36 -171.7(8) . . . . ?
C45 C40 C41 C42 1.4(13) . . . . ?
C39 C40 C41 C42 -177.8(8) . . . . ?
C40 C41 C42 C43 0.4(11) . . . . ?
C41 C42 C43 C44 0.4(13) . . . . ?
C41 C42 C43 O2 173.9(7) . . . . ?
C46 O2 C43 C42 14.4(12) . . . . ?
C46 O2 C43 C44 -171.9(9) . . . . ?
C42 C43 C44 C45 -3(2) . . . . ?
O2 C43 C44 C45 -177.3(13) . . . . ?
C43 C44 C45 C40 5(2) . . . . ?
C41 C40 C45 C44 -4(2) . . . . ?
C39 C40 C45 C44 175.1(13) . . . . ?
C43 O2 C46 C47 -144.1(7) . . . . ?
O2 C46 C47 C48 -136.4(6) . . . . ?
O2 C46 C47 C51 45.9(8) . . . . ?
C51 C47 C48 C49 2.0(9) . . . . ?
C46 C47 C48 C49 -175.8(6) . . . . ?
C47 C48 C49 C50 -1.4(10) . . . . ?
C51 N6 C50 C49 -0.9(9) . . . . ?
Pd1 N6 C50 C49 172.3(5) . . . . ?
C48 C49 C50 N6 0.8(10) . . . . ?
C50 N6 C51 C47 1.6(9) . . . . ?
Pd1 N6 C51 C47 -172.0(5) . . . . ?
C48 C47 C51 N6 -2.1(9) . . . . ?
C46 C47 C51 N6 175.7(6) . . . . ?
C56 N3 C53 C54 -1.8(9) . . . . ?
C56 N3 C53 C31 174.9(6) . . . . ?
C32 C31 C53 N3 -55.4(9) . . . . ?
C52 C31 C53 N3 -173.1(7) . . . . ?
C30 C31 C53 N3 68.1(9) . . . . ?
C32 C31 C53 C54 120.5(9) . . . . ?
C52 C31 C53 C54 2.8(12) . . . . ?
C30 C31 C53 C54 -116.0(9) . . . . ?
N3 C53 C54 C55 2.0(9) . . . . ?
C31 C53 C54 C55 -174.4(8) . . . . ?
C53 C54 C55 C56 -1.4(10) . . . . ?
C54 C55 C56 N3 0.3(9) . . . . ?
C54 C55 C56 C57 178.3(8) . . . . ?
C53 N3 C56 C55 0.9(8) . . . . ?
C53 N3 C56 C57 -177.3(6) . . . . ?
C55 C56 C57 C58' -119.7(11) . . . . ?
N3 C56 C57 C58' 58.0(11) . . . . ?
C55 C56 C57 C79 113.8(9) . . . . ?
N3 C56 C57 C79 -68.5(8) . . . . ?
C55 C56 C57 C78 -5.8(11) . . . . ?
N3 C56 C57 C78 171.9(6) . . . . ?
C55 C56 C57 C58 -127.2(12) . . . . ?
N3 C56 C57 C58 50.5(12) . . . . ?
O3' C72 C73 C77 -27.6(11) . . . . ?
O3 C72 C73 C77 37.7(11) . . . . ?
O3' C72 C73 C74 150.8(8) . . . . ?
O3 C72 C73 C74 -143.9(8) . . . . ?
C77 C73 C74 C75 -0.3(11) . . . . ?
C72 C73 C74 C75 -178.7(8) . . . . ?
C73 C74 C75 C76 -0.9(12) . . . . ?
C77 N7 C76 C75 1.7(11) . . . . ?
Pd1 N7 C76 C75 -176.2(6) . . . . ?
C74 C75 C76 N7 0.2(12) . . . . ?
C76 N7 C77 C73 -3.0(10) . . . . ?
Pd1 N7 C77 C73 175.0(5) . . . . ?
C74 C73 C77 N7 2.3(11) . . . . ?
C72 C73 C77 N7 -179.3(7) . . . . ?
C82 N4 C79 C80 -2.7(9) . . . . ?
C82 N4 C79 C57 178.4(7) . . . . ?
C58' C57 C79 N4 -47.5(12) . . . . ?
C56 C57 C79 N4 71.4(9) . . . . ?
C78 C57 C79 N4 -168.4(7) . . . . ?
C58 C57 C79 N4 -54.4(11) . . . . ?
C58' C57 C79 C80 133.9(11) . . . . ?
C56 C57 C79 C80 -107.2(9) . . . . ?
C78 C57 C79 C80 13.0(12) . . . . ?
C58 C57 C79 C80 127.0(11) . . . . ?
N4 C79 C80 C81 2.9(9) . . . . ?
C57 C79 C80 C81 -178.3(8) . . . . ?
C79 C80 C81 C82 -2.2(10) . . . . ?
C80 C81 C82 N4 0.5(10) . . . . ?
C80 C81 C82 C83 174.6(8) . . . . ?
C79 N4 C82 C81 1.4(9) . . . . ?
C79 N4 C82 C83 -173.4(7) . . . . ?
C2 C1 C83 C82 -129.8(9) . . . . ?
N1 C1 C83 C82 61.7(9) . . . . ?
C2 C1 C83 C84 106.6(10) . . . . ?
N1 C1 C83 C84 -62.0(9) . . . . ?
C2 C1 C83 C104 -10.5(13) . . . . ?
N1 C1 C83 C104 -179.0(7) . . . . ?
C81 C82 C83 C1 114.0(10) . . . . ?
N4 C82 C83 C1 -72.6(10) . . . . ?
C81 C82 C83 C84 -123.4(9) . . . . ?
N4 C82 C83 C84 49.9(10) . . . . ?
C81 C82 C83 C104 -6.0(13) . . . . ?
N4 C82 C83 C104 167.4(8) . . . . ?
C1 C83 C84 C85 150.9(7) . . . . ?
C82 C83 C84 C85 24.9(10) . . . . ?
C104 C83 C84 C85 -91.9(9) . . . . ?
C1 C83 C84 C89 -27.7(9) . . . . ?
C82 C83 C84 C89 -153.7(7) . . . . ?
C104 C83 C84 C89 89.5(8) . . . . ?
C89 C84 C85 C86 4.0(11) . . . . ?
C83 C84 C85 C86 -174.6(7) . . . . ?
C84 C85 C86 C87 -0.7(12) . . . . ?
C85 C86 C87 C88 -2.0(12) . . . . ?
C85 C86 C87 C90 172.2(8) . . . . ?
C86 C87 C88 C89 1.3(12) . . . . ?
C90 C87 C88 C89 -172.9(7) . . . . ?
C87 C88 C89 C84 2.1(11) . . . . ?
C85 C84 C89 C88 -4.6(11) . . . . ?
C83 C84 C89 C88 174.0(7) . . . . ?
C88 C87 C90 C91' 43(5) . . . . ?
C86 C87 C90 C91' -131(5) . . . . ?
C73 C72 O3 C69 -168.7(9) . . . . ?
C16 C17 C18 C19 -18.6(17) . . . . ?
O1 C17 C18 C19 -177.3(10) . . . . ?
C17 C18 C19 C14 1.2(19) . . . . ?
C15 C14 C19 C18 15.3(16) . . . . ?
C13 C14 C19 C18 -177.2(11) . . . . ?
C56 C57 C58 C63 -160.1(14) . . . . ?
C79 C57 C58 C63 -37.7(19) . . . . ?
C78 C57 C58 C63 77.2(18) . . . . ?
C56 C57 C58 C59 25.2(18) . . . . ?
C79 C57 C58 C59 147.5(14) . . . . ?
C78 C57 C58 C59 -97.5(15) . . . . ?
C63 C58 C59 C60 5(2) . . . . ?
C57 C58 C59 C60 179.6(16) . . . . ?
C58 C59 C60 C61 1(2) . . . . ?
C59 C60 C61 C62 -5(3) . . . . ?
C59 C60 C61 C64 175.7(15) . . . . ?
C60 C61 C62 C63 3(2) . . . . ?
C64 C61 C62 C63 -177.3(15) . . . . ?
C59 C58 C63 C62 -6(2) . . . . ?
C57 C58 C63 C62 179.1(16) . . . . ?
C61 C62 C63 C58 2(2) . . . . ?
C71 C66 C67 C68 -7(2) . . . . ?
C65 C66 C67 C68 170.9(15) . . . . ?
C66 C67 C68 C69 1(2) . . . . ?
C72 O3 C69 C70 -7(2) . . . . ?
C72 O3 C69 C68 176.5(11) . . . . ?
C67 C68 C69 C70 7(2) . . . . ?
C67 C68 C69 O3 -175.5(13) . . . . ?
O3 C69 C70 C71 174.0(15) . . . . ?
C68 C69 C70 C71 -9(2) . . . . ?
C67 C66 C71 C70 5(2) . . . . ?
C65 C66 C71 C70 -172.7(16) . . . . ?
C69 C70 C71 C66 3(3) . . . . ?
C90 C91 C92 C97 -18(7) . . . . ?
C90 C91 C92 C93 162(6) . . . . ?
C97 C92 C93 C94 1(2) . . . . ?
C91 C92 C93 C94 -178.2(17) . . . . ?
C92 C93 C94 C95 1(2) . . . . ?
C98 O4 C95 C96 4.1(19) . . . . ?
C98 O4 C95 C94 -171.6(12) . . . . ?
C93 C94 C95 C96 -2(2) . . . . ?
C93 C94 C95 O4 174.4(14) . . . . ?
O4 C95 C96 C97 -176.5(12) . . . . ?
C94 C95 C96 C97 -1(2) . . . . ?
C93 C92 C97 C96 -4(2) . . . . ?
C91 C92 C97 C96 175.7(16) . . . . ?
C95 C96 C97 C92 4(2) . . . . ?
C95 O4 C98 C99 171.1(10) . . . . ?
O4 C98 C99 C100 65.5(16) . . . . ?
O4 C98 C99 C103 -118.3(13) . . . . ?
C103 C99 C100 C101 0(2) . . . . ?
C98 C99 C100 C101 176.6(13) . . . . ?
C99 C100 C101 C102 -4(2) . . . . ?
C103 N8 C102 C101 -7(2) . . . . ?
Pd1 N8 C102 C101 -179.4(10) . . . . ?
C100 C101 C102 N8 8(2) . . . . ?
C100 C99 C103 N8 0(2) . . . . ?
C98 C99 C103 N8 -176.2(12) . . . . ?
C102 N8 C103 C99 3(2) . . . . ?
Pd1 N8 C103 C99 176.7(11) . . . . ?
C73 C72 O3' C69' 175.2(11) . . . . ?
C16 C17 C18' C19' 15(2) . . . . ?
O1 C17 C18' C19' 173.5(13) . . . . ?
C15 C14 C19' C18' -38(2) . . . . ?
C13 C14 C19' C18' 174.5(16) . . . . ?
C17 C18' C19' C14 14(3) . . . . ?
C56 C57 C58' C59' 29.3(12) . . . . ?
C79 C57 C58' C59' 151.8(8) . . . . ?
C78 C57 C58' C59' -86.5(11) . . . . ?
C56 C57 C58' C63' -150.2(8) . . . . ?
C79 C57 C58' C63' -27.7(13) . . . . ?
C78 C57 C58' C63' 94.0(11) . . . . ?
C63' C58' C59' C60' 0.0 . . . . ?
C57 C58' C59' C60' -179.5(15) . . . . ?
C58' C59' C60' C61' 0.0 . . . . ?
C59' C60' C61' C62' 0.0 . . . . ?
C59' C60' C61' C64' 175.5(14) . . . . ?
C60' C61' C62' C63' 0.0 . . . . ?
C64' C61' C62' C63' -175.5(14) . . . . ?
C61' C62' C63' C58' 0.0 . . . . ?
C59' C58' C63' C62' 0.0 . . . . ?
C57 C58' C63' C62' 179.5(14) . . . . ?
C71' C66' C67' C68' 7(3) . . . . ?
C65' C66' C67' C68' -176.3(19) . . . . ?
C66' C67' C68' C69' -2(3) . . . . ?
C72 O3' C69' C70' 10(3) . . . . ?
C72 O3' C69' C68' -175.5(13) . . . . ?
C67' C68' C69' C70' -6(3) . . . . ?
C67' C68' C69' O3' 178.3(16) . . . . ?
O3' C69' C70' C71' -177.4(19) . . . . ?
C68' C69' C70' C71' 8(3) . . . . ?
C67' C66' C71' C70' -6(3) . . . . ?
C65' C66' C71' C70' 178(2) . . . . ?
C69' C70' C71' C66' -2(3) . . . . ?
C97' C92' C93' C94' 0.0 . . . . ?
C91' C92' C93' C94' -176.7(15) . . . . ?
C92' C93' C94' C95' 0.0 . . . . ?
C93' C94' C95' C96' 0.0 . . . . ?
C93' C94' C95' O4' -178.2(16) . . . . ?
C98' O4' C95' C94' 3(2) . . . . ?
C98' O4' C95' C96' -175.7(13) . . . . ?
C94' C95' C96' C97' 0.0 . . . . ?
O4' C95' C96' C97' 178.4(14) . . . . ?
C95' C96' C97' C92' 0.0 . . . . ?
C93' C92' C97' C96' 0.0 . . . . ?
C91' C92' C97' C96' 176.7(15) . . . . ?
C95' O4' C98' C99' -175.3(15) . . . . ?
O4' C98' C99' C1A0 -148(2) . . . . ?
O4' C98' C99' C1A3 36(2) . . . . ?
C1A3 C99' C1A0 C1A1 -1(3) . . . . ?
C98' C99' C1A0 C1A1 -176.7(19) . . . . ?
C99' C1A0 C1A1 C1A2 6(3) . . . . ?
C1A3 N8 C1A2 C1A1 13(3) . . . . ?
Pd1 N8 C1A2 C1A1 177.8(16) . . . . ?
C1A0 C1A1 C1A2 N8 -12(3) . . . . ?
C1A2 N8 C1A3 C99' -9(3) . . . . ?
Pd1 N8 C1A3 C99' -170.7(14) . . . . ?
C1A0 C99' C1A3 N8 2(3) . . . . ?
C98' C99' C1A3 N8 177.7(18) . . . . ?
O1A C1A N1A C2A -150(3) . . . . ?
C1A N1A C2A C3A 160(2) . . . . ?
N1A C2A C3A C4A 156.5(16) . . . . ?
C2A C3A C4A C5A 177.8(15) . . . . ?
C3A C4A C5A C6A 179.8(13) . . . . ?
C4A C5A C6A N2A 61.8(17) . . . . ?
C5A C6A N2A C7A -161.7(15) . . . . ?
C6A N2A C7A O2A -1(3) . . . . ?
O1A C1A' N1A' C2A' 177.3(19) . . . . ?
C1A' N1A' C2A' C3A' 163.8(17) . . . . ?
N1A' C2A' C3A' C4A' -172.9(17) . . . . ?
C2A' C3A' C4A' C5A' -175.3(17) . . . . ?
C3A' C4A' C5A' C6A' -179.8(16) . . . . ?
C4A' C5A' C6A' N2A' -179.5(15) . . . . ?
C5A' C6A' N2A' C7A' 134(2) . . . . ?
C6A' N2A' C7A' O2A 18(3) . . . . ?
C6S C1S C2S C3S 0.0 . . . . ?
Cl1S C1S C2S C3S 177.1(19) . . . . ?
C1S C2S C3S C4S 0.0 . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C3S C4S C5S C6S 0.0 . . . . ?
C4S C5S C6S C1S 0.0 . . . . ?
C4S C5S C6S Cl2S -178.6(15) . . . . ?
C2S C1S C6S C5S 0.0 . . . . ?
Cl1S C1S C6S C5S -177(2) . . . . ?
C2S C1S C6S Cl2S 178.6(15) . . . . ?
Cl1S C1S C6S Cl2S 2(2) . . . . ?
C6L C1L C2L C3L 0.0 . . . . ?
Cl1L C1L C2L C3L -176(2) . . . . ?
C1L C2L C3L C4L 0.0 . . . . ?
C2L C3L C4L C5L 0.0 . . . . ?
C3L C4L C5L C6L 0.0 . . . . ?
C4L C5L C6L C1L 0.0 . . . . ?
C4L C5L C6L Cl2L -179.9(17) . . . . ?
C2L C1L C6L C5L 0.0 . . . . ?
Cl1L C1L C6L C5L 176(2) . . . . ?
C2L C1L C6L Cl2L 179.9(18) . . . . ?
Cl1L C1L C6L Cl2L -4(2) . . . . ?
C6M C1M C2M C3M 0.0 . . . . ?
Cl1M C1M C2M C3M -177(3) . . . . ?
C1M C2M C3M C4M 0.0 . . . . ?
C2M C3M C4M C5M 0.0 . . . . ?
C3M C4M C5M C6M 0.0 . . . . ?
C4M C5M C6M C1M 0.0 . . . . ?
C4M C5M C6M Cl2M 180(3) . . . . ?
C2M C1M C6M C5M 0.0 . . . . ?
Cl1M C1M C6M C5M 177(3) . . . . ?
C2M C1M C6M Cl2M -180(3) . . . . ?
Cl1M C1M C6M Cl2M -3(3) . . . . ?
C6T C1T C2T C3T -8(3) . . . . ?
Cl1T C1T C2T C3T 179.3(15) . . . . ?
C1T C2T C3T C4T 6(3) . . . . ?
C2T C3T C4T C5T -6(3) . . . . ?
C3T C4T C5T C6T 7(3) . . . . ?
C2T C1T C6T C5T 9(4) . . . . ?
Cl1T C1T C6T C5T -178.3(18) . . . . ?
C2T C1T C6T Cl2T -172.9(18) . . . . ?
Cl1T C1T C6T Cl2T 0(3) . . . . ?
C4T C5T C6T C1T -9(3) . . . . ?
C4T C5T C6T Cl2T 172.9(17) . . . . ?
C6U C1U C2U C3U -12(5) . . . . ?
Cl1U C1U C2U C3U 171(3) . . . . ?
C1U C2U C3U C4U 21(4) . . . . ?
C2U C3U C4U C5U -21(4) . . . . ?
C3U C4U C5U C6U 11(5) . . . . ?
C2U C1U C6U C5U 3(6) . . . . ?
Cl1U C1U C6U C5U 179(3) . . . . ?
C2U C1U C6U Cl2U -173(3) . . . . ?
Cl1U C1U C6U Cl2U 4(6) . . . . ?
C4U C5U C6U C1U -2(6) . . . . ?
C4U C5U C6U Cl2U 173(3) . . . . ?
C6Z C1Z C2Z C3Z 0.0 . . . . ?
Cl1Z C1Z C2Z C3Z -171.5(17) . . . . ?
C1Z C2Z C3Z C4Z 0.0 . . . . ?
C2Z C3Z C4Z C5Z 0.0 . . . . ?
C3Z C4Z C5Z C6Z 0.0 . . . . ?
C4Z C5Z C6Z C1Z 0.0 . . . . ?
C4Z C5Z C6Z Cl2Z -179.1(19) . . . . ?
C2Z C1Z C6Z C5Z 0.0 . . . . ?
Cl1Z C1Z C6Z C5Z 171.2(18) . . . . ?
C2Z C1Z C6Z Cl2Z 179.1(19) . . . . ?
Cl1Z C1Z C6Z Cl2Z -9.7(16) . . . . ?
C6N C1N C2N C3N 0.00(19) . . . . ?
Cl1N C1N C2N C3N 180.00(11) . . . . ?
C1N C2N C3N C4N 0.0(2) . . . . ?
C2N C3N C4N C5N 0.0(2) . . . . ?
C3N C4N C5N C6N 0.0(2) . . . . ?
C2N C1N C6N C5N 0.00(19) . . . . ?
Cl1N C1N C6N C5N 180.00(11) . . . . ?
C2N C1N C6N Cl2N 180.00(10) . . . . ?
Cl1N C1N C6N Cl2N 0.00(14) . . . . ?
C4N C5N C6N C1N 0.0(2) . . . . ?
C4N C5N C6N Cl2N 180.00(12) . . . . ?
C6W C1W C2W C3W 14(6) . . . . ?
Cl1W C1W C2W C3W 172(5) . . . . ?
C1W C2W C3W C4W -3(9) . . . . ?
C2W C3W C4W C5W -3(10) . . . . ?
C3W C4W C5W C6W -2(10) . . . . ?
C4W C5W C6W C1W 13(7) . . . . ?
C4W C5W C6W Cl2W -159(6) . . . . ?
C2W C1W C6W C5W -19(5) . . . . ?
Cl1W C1W C6W C5W -177(4) . . . . ?
C2W C1W C6W Cl2W 153(4) . . . . ?
Cl1W C1W C6W Cl2W -5(4) . . . . ?
C6Y C1Y C2Y C3Y 0.0 . . . . ?
Cl1Y C1Y C2Y C3Y -167(3) . . . . ?
C1Y C2Y C3Y C4Y 0.0 . . . . ?
C2Y C3Y C4Y C5Y 0.0 . . . . ?
C3Y C4Y C5Y C6Y 0.0 . . . . ?
C4Y C5Y C6Y C1Y 0.0 . . . . ?
C4Y C5Y C6Y Cl2Y 175(3) . . . . ?
C2Y C1Y C6Y C5Y 0.0 . . . . ?
Cl1Y C1Y C6Y C5Y 167(3) . . . . ?
C2Y C1Y C6Y Cl2Y -175(3) . . . . ?
Cl1Y C1Y C6Y Cl2Y -8(3) . . . . ?
C6F C1F C2F C3F -4(3) . . . . ?
Cl1F C1F C2F C3F 174.1(17) . . . . ?
C1F C2F C3F C4F 12(3) . . . . ?
C2F C3F C4F C5F -18(4) . . . . ?
C3F C4F C5F C6F 16(3) . . . . ?
C2F C1F C6F C5F 1(3) . . . . ?
Cl1F C1F C6F C5F -176.2(15) . . . . ?
C2F C1F C6F Cl2F 178.1(14) . . . . ?
Cl1F C1F C6F Cl2F 0(2) . . . . ?
C4F C5F C6F C1F -8(3) . . . . ?
C4F C5F C6F Cl2F 175.8(17) . . . . ?
C6Q C1Q C2Q C3Q -13(8) . . . . ?
Cl1Q C1Q C2Q C3Q -177(6) . . . . ?
C1Q C2Q C3Q C4Q 16(10) . . . . ?
C2Q C3Q C4Q C5Q -1(12) . . . . ?
C3Q C4Q C5Q C6Q -15(10) . . . . ?
C2Q C1Q C6Q C5Q -3(7) . . . . ?
Cl1Q C1Q C6Q C5Q 160(6) . . . . ?
C2Q C1Q C6Q Cl2Q -169(6) . . . . ?
Cl1Q C1Q C6Q Cl2Q -5(6) . . . . ?
C4Q C5Q C6Q C1Q 17(7) . . . . ?
C4Q C5Q C6Q Cl2Q -177(6) . . . . ?
C6R C1R C2R C3R -5(5) . . . . ?
Cl1R C1R C2R C3R -179(2) . . . . ?
C1R C2R C3R C4R 4(5) . . . . ?
C2R C3R C4R C5R -2(5) . . . . ?
C3R C4R C5R C6R 1(5) . . . . ?
C2R C1R C6R C5R 5(5) . . . . ?
Cl1R C1R C6R C5R 178(2) . . . . ?
C2R C1R C6R Cl2R -173(2) . . . . ?
Cl1R C1R C6R Cl2R 1(4) . . . . ?
C4R C5R C6R C1R -3(5) . . . . ?
C4R C5R C6R Cl2R 175(2) . . . . ?
C6O C1O C2O C3O 0.0 . . . . ?
Cl1O C1O C2O C3O -180(4) . . . . ?
C1O C2O C3O C4O 0.0 . . . . ?
C2O C3O C4O C5O 0.0 . . . . ?
C3O C4O C5O C6O 0.0 . . . . ?
C4O C5O C6O C1O 0.0 . . . . ?
C4O C5O C6O Cl2O 179(4) . . . . ?
C2O C1O C6O C5O 0.0 . . . . ?
Cl1O C1O C6O C5O 180(4) . . . . ?
C2O C1O C6O Cl2O -179(4) . . . . ?
Cl1O C1O C6O Cl2O 1(4) . . . . ?
C6K C1K C2K C3K 0.0 . . . . ?
Cl1K C1K C2K C3K 171(5) . . . . ?
C1K C2K C3K C4K 0.0 . . . . ?
C2K C3K C4K C5K 0.0 . . . . ?
C3K C4K C5K C6K 0.0 . . . . ?
C4K C5K C6K C1K 0.0 . . . . ?
C4K C5K C6K Cl2K -179(6) . . . . ?
C2K C1K C6K C5K 0.0 . . . . ?
Cl1K C1K C6K C5K -170(5) . . . . ?
C2K C1K C6K Cl2K 179(6) . . . . ?
Cl1K C1K C6K Cl2K 9(6) . . . . ?
