#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:58:16 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265927 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/07/1560759.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_1560759
loop_
_publ_author_name
'Tóth, Balázs L.'
'Monory, Anna'
'Egyed, Orsolya'
'Domján, Attila'
'Bényei, Attila'
'Szathury, Bálint'
'Novák, Zoltán'
'Stirling, András'
_publ_section_title
;
 The ortho effect in directed C--H activation
;
_journal_issue                   14
_journal_name_full               'Chemical Science'
_journal_page_first              5152
_journal_page_last               5163
_journal_paper_doi               10.1039/D1SC00642H
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C26 H24 F6 N2 O6 Pd2'
_chemical_formula_sum            'C26 H24 F6 N2 O6 Pd2'
_chemical_formula_weight         787.27
_chemical_name_common            AR89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-11-16 deposited with the CCDC.	2021-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.2730(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.9432(6)
_cell_length_b                   15.8649(5)
_cell_length_c                   21.6563(7)
_cell_measurement_reflns_used    251
_cell_measurement_temperature    295.(2)
_cell_measurement_theta_max      20.7804
_cell_measurement_theta_min      3.0885
_cell_volume                     5619.8(3)
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    Mercury
_computing_publication_material  'WinGX, PublCIF'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and π scan'
_diffrn_radiation_monochromator  'multilayer mirror INCOATEC'
_diffrn_radiation_type           ' Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            39605
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.31
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_exptl_absorpt_coefficient_mu    1.363
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.455
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.148
_refine_diff_density_max         1.378
_refine_diff_density_min         -0.863
_refine_ls_extinction_coef       0.00011(8)
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         11018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0519
_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)+(0.0484P)²+14.3859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1337
_reflns_number_gt                7945
_reflns_number_total             11018
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc00642h5.cif
_cod_data_source_block           4_Pd
_cod_depositor_comments
'Adding full bibliography for 1560759--1560764.cif.'
_cod_database_code               1560759
_publcif_datablock.id            {3d584a90-0417-44d4-bae1-ee3beb1e9e35}
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.3364(4) 0.3168(4) 0.4369(3) 0.0562(15) Uani d . . . 1 . .
C C2 0.4983(4) 0.2934(4) 0.3896(3) 0.0630(16) Uani d . . . 1 . .
C C6 0.9973(4) 0.2849(4) 0.4071(4) 0.0689(18) Uani d . . . 1 . .
C C7 0.8295(4) 0.3257(4) 0.4449(4) 0.0648(17) Uani d . . . 1 . .
C C10 0.3435(5) 0.3666(5) 0.4984(4) 0.076(2) Uani d . . . 1 . .
C C20 0.5787(4) 0.3383(5) 0.4281(4) 0.075(2) Uani d . . . 1 . .
C C30 0.2802(4) 0.3272(4) 0.1506(3) 0.0677(17) Uani d . . . 1 . .
C C31 0.1616(5) 0.3945(6) 0.0670(4) 0.095(3) Uani d . . . 1 . .
H H31A 0.192856 0.444016 0.066149 0.114 Uiso calc U . R 1 . .
H H31B 0.161863 0.356368 0.032136 0.114 Uiso calc U . R 1 . .
C C32 0.0788(6) 0.4197(6) 0.0507(4) 0.108(3) Uani d . . . 1 . .
H H32A 0.052464 0.433321 0.002816 0.13 Uiso calc U . R 1 . .
H H32B 0.079084 0.470292 0.075937 0.13 Uiso calc U . R 1 . .
C C33 0.0311(5) 0.3538(7) 0.0661(4) 0.101(3) Uani d . . . 1 . .
H H33A 0.025929 0.304846 0.037836 0.121 Uiso calc U . R 1 . .
H H33B -0.023292 0.374656 0.056714 0.121 Uiso calc U . R 1 . .
C C33A 0.0736(4) 0.3295(5) 0.1397(4) 0.0739(19) Uani d . . . 1 . .
C C34 0.0276(5) 0.3072(5) 0.1744(5) 0.091(2) Uani d . . . 1 . .
H H34 -0.029085 0.305671 0.151665 0.109 Uiso calc U . R 1 . .
C C35 0.0635(5) 0.2872(6) 0.2422(5) 0.092(2) Uani d . . . 1 . .
H H35 0.031899 0.270624 0.264983 0.111 Uiso calc U . R 1 . .
C C36 0.1503(5) 0.2923(5) 0.2766(4) 0.081(2) Uani d . . . 1 . .
H H36 0.175575 0.280639 0.322736 0.097 Uiso calc U . R 1 . .
C C37 0.1960(4) 0.3141(4) 0.2428(3) 0.0601(15) Uani d . . . 1 . .
C C37A 0.1572(4) 0.3325(4) 0.1731(3) 0.0587(16) Uani d . . . 1 . .
C C39 0.3193(5) 0.3358(6) 0.1027(4) 0.100(3) Uani d . . . 1 . .
H H39A 0.370065 0.305519 0.11979 0.15 Uiso calc U . R 1 . .
H H39B 0.329387 0.394301 0.097809 0.15 Uiso calc U . R 1 . .
H H39C 0.283685 0.313176 0.059513 0.15 Uiso calc U . R 1 . .
C C40 0.3389(6) 0.0666(4) 0.2591(4) 0.078(2) Uani d . . . 1 . .
C C41 0.2039(7) 0.0675(7) 0.1665(4) 0.117(3) Uani d . . . 1 . .
H H41A 0.222521 0.105468 0.140629 0.141 Uiso calc U . R 1 . .
H H41B 0.208769 0.010317 0.152597 0.141 Uiso calc U . R 1 . .
C C42 0.1207(7) 0.0846(8) 0.1515(5) 0.128(4) Uani d . . . 1 . .
H H42A 0.087969 0.069131 0.104752 0.154 Uiso calc U . R 1 . .
H H42B 0.114431 0.144849 0.155532 0.154 Uiso calc U . R 1 . .
C C43 0.0879(6) 0.0406(6) 0.1950(5) 0.116(3) Uani d . . . 1 . .
H H43A 0.08781 -0.019736 0.187793 0.139 Uiso calc U . R 1 . .
H H43B 0.032047 0.058436 0.183514 0.139 Uiso calc U . R 1 . .
C C43A 0.1404(5) 0.0610(5) 0.2682(5) 0.087(2) Uani d . . . 1 . .
C C44 0.1079(6) 0.0625(6) 0.3153(6) 0.109(3) Uani d . . . 1 . .
H H44 0.053491 0.047347 0.302302 0.13 Uiso calc U . R 1 . .
C C45 0.1533(7) 0.0858(6) 0.3810(5) 0.112(3) Uani d . . . 1 . .
H H45 0.131269 0.082883 0.413075 0.135 Uiso calc U . R 1 . .
C C46 0.2332(5) 0.1141(6) 0.3991(4) 0.091(2) Uani d . . . 1 . .
H H46 0.263099 0.133725 0.442904 0.109 Uiso calc U . R 1 . .
C C47 0.2675(4) 0.1137(4) 0.3551(3) 0.0636(17) Uani d . . . 1 . .
C C47A 0.2215(4) 0.0851(4) 0.2877(4) 0.0673(18) Uani d . . . 1 . .
C C49 0.3691(7) 0.0337(6) 0.2089(5) 0.121(4) Uani d . . . 1 . .
H H49A 0.426469 0.021545 0.231439 0.182 Uiso calc U . R 1 . .
H H49B 0.360257 0.075243 0.174366 0.182 Uiso calc U . R 1 . .
H H49C 0.339987 -0.016926 0.188596 0.182 Uiso calc U . R 1 . .
C C60 1.0797(5) 0.3305(5) 0.4344(4) 0.0734(19) Uani d . . . 1 . .
C C70 0.8278(6) 0.3950(6) 0.4920(4) 0.097(3) Uani d . . . 1 . .
C C81 0.8616(7) -0.1373(5) 0.4324(6) 0.129(4) Uani d . . . 1 . .
H H81A 0.906284 -0.16435 0.425805 0.155 Uiso calc U . R 1 . .
H H81B 0.873133 -0.14106 0.480182 0.155 Uiso calc U . R 1 . .
C C82 0.7904(7) -0.1805(5) 0.3958(5) 0.116(4) Uani d . . . 1 . .
H H82A 0.79317 -0.234063 0.418283 0.139 Uiso calc U . R 1 . .
H H82B 0.789422 -0.19285 0.351657 0.139 Uiso calc U . R 1 . .
C C84 0.6459(6) -0.0036(6) 0.3850(5) 0.099(3) Uani d . . . 1 . .
H H84 0.598089 -0.03374 0.375938 0.119 Uiso calc U . R 1 . .
C C83 0.7168(5) -0.0467(5) 0.3924(4) 0.079(2) Uani d . . . 1 . .
C C83A 0.7133(6) -0.1415(5) 0.3853(6) 0.113(3) Uani d . . . 1 . .
H H83A 0.69429 -0.164881 0.417654 0.135 Uiso calc U . R 1 . .
H H83B 0.673432 -0.155927 0.340307 0.135 Uiso calc U . R 1 . .
C C85 0.6453(5) 0.0813(6) 0.3907(4) 0.090(2) Uani d . . . 1 . .
H H85 0.597543 0.109499 0.385299 0.108 Uiso calc U . R 1 . .
C C86 0.7211(6) 0.1279(5) 0.4056(4) 0.084(2) Uani d . . . 1 . .
H H86 0.721952 0.18629 0.410024 0.1 Uiso calc U . R 1 . .
C C87 0.7877(4) 0.0876(4) 0.4127(3) 0.0675(17) Uani d . . . 1 . .
C C87A 0.7860(5) -0.0024(4) 0.4052(3) 0.0636(17) Uani d . . . 1 . .
C C80 0.9214(5) -0.0169(5) 0.4030(3) 0.075(2) Uani d . . . 1 . .
C C89 0.9889(5) -0.0710(5) 0.4028(4) 0.096(3) Uani d . . . 1 . .
H H89A 1.018494 -0.041413 0.381324 0.144 Uiso calc U . R 1 . .
H H89B 0.966601 -0.122012 0.3784 0.144 Uiso calc U . R 1 . .
H H89C 1.025191 -0.084408 0.448585 0.144 Uiso calc U . R 1 . .
C C90 0.8042(5) 0.1355(5) 0.2227(4) 0.0746(19) Uani d . . . 1 . .
C C91 0.7024(6) 0.0259(5) 0.2073(5) 0.111(3) Uani d . . . 1 . .
H H91A 0.727977 -0.00003 0.18031 0.134 Uiso calc U . R 1 . .
H H91B 0.720252 -0.004976 0.249591 0.134 Uiso calc U . R 1 . .
C C92 0.6210(8) 0.0175(9) 0.1742(13) 0.318(16) Uani d . . . 1 . .
H H92A 0.61196 -0.001054 0.129051 0.382 Uiso calc U . R 1 . .
H H92B 0.606987 -0.030047 0.195528 0.382 Uiso calc U . R 1 . .
C C93 0.5636(6) 0.0741(7) 0.1652(6) 0.129(4) Uani d . . . 1 . .
H H93A 0.52364 0.050241 0.179728 0.155 Uiso calc U . R 1 . .
H H93B 0.535793 0.08645 0.117221 0.155 Uiso calc U . R 1 . .
C C94 0.5406(5) 0.2104(6) 0.2112(5) 0.098(3) Uani d . . . 1 . .
H H94 0.485027 0.197961 0.191295 0.117 Uiso calc U . R 1 . .
C C93A 0.5951(5) 0.1552(5) 0.2028(4) 0.084(2) Uani d . . . 1 . .
C C95 0.5660(5) 0.2822(6) 0.2476(4) 0.089(2) Uani d . . . 1 . .
H H95 0.528507 0.31832 0.253279 0.107 Uiso calc U . R 1 . .
C C96 0.6503(5) 0.3015(5) 0.2769(4) 0.077(2) Uani d . . . 1 . .
H H96 0.668087 0.351697 0.300544 0.093 Uiso calc U . R 1 . .
C C97 0.7054(4) 0.2475(4) 0.2709(3) 0.0634(16) Uani d . . . 1 . .
C C97A 0.6763(4) 0.1721(4) 0.2327(3) 0.0628(16) Uani d . . . 1 . .
C C99 0.8506(6) 0.0755(6) 0.1984(5) 0.114(3) Uani d . . . 1 . .
H H99A 0.89525 0.104584 0.194313 0.171 Uiso calc U . R 1 . .
H H99B 0.814851 0.053294 0.155062 0.171 Uiso calc U . R 1 . .
H H99C 0.871408 0.030131 0.230249 0.171 Uiso calc U . R 1 . .
N N30 0.2036(3) 0.3523(3) 0.1343(2) 0.0614(13) Uani d . . . 1 . .
N N40 0.2583(4) 0.0775(3) 0.2413(3) 0.0743(16) Uani d . . . 1 . .
N N70 0.8589(4) -0.0464(4) 0.4134(3) 0.0728(15) Uani d . . . 1 . .
N N90 0.7326(4) 0.1146(4) 0.2227(3) 0.0708(15) Uani d . . . 1 . .
O O1 0.3081(3) 0.3551(3) 0.3829(2) 0.0711(12) Uani d . . . 1 . .
O O3 0.4452(3) 0.3346(3) 0.3457(2) 0.0791(14) Uani d . . . 1 . .
O O2 0.3626(3) 0.2436(3) 0.4508(2) 0.0698(12) Uani d . . . 1 . .
O O4 0.4943(3) 0.2206(3) 0.4085(2) 0.0761(13) Uani d . . . 1 . .
O O5 0.9921(3) 0.2275(3) 0.4426(3) 0.0919(16) Uani d . . . 1 . .
O O6 0.9471(3) 0.3115(3) 0.3531(3) 0.0837(14) Uani d . . . 1 . .
O O7 0.8501(3) 0.2565(3) 0.4711(2) 0.0801(14) Uani d . . . 1 . .
O O8 0.8109(3) 0.3497(3) 0.3861(2) 0.0746(13) Uani d . . . 1 . .
O O30 0.3236(3) 0.2935(3) 0.2066(2) 0.0780(13) Uani d . . . 1 . .
O O40 0.3914(3) 0.0820(3) 0.3167(3) 0.0797(13) Uani d . . . 1 . .
O O80 0.9284(3) 0.0589(3) 0.3918(3) 0.0926(16) Uani d . . . 1 . .
O O90 0.8360(3) 0.2055(3) 0.2410(2) 0.0771(13) Uani d . . . 1 . .
F F11 0.3288(6) 0.3258(5) 0.5418(4) 0.194(4) Uani d . . . 1 . .
F F12 0.4114(4) 0.3956(6) 0.5301(4) 0.221(5) Uani d . . . 1 . .
F F13 0.2960(6) 0.4288(5) 0.4853(4) 0.209(4) Uani d . . . 1 . .
F F21 0.5906(3) 0.4011(4) 0.3932(3) 0.139(2) Uani d . . . 1 . .
F F22 0.6415(3) 0.2919(4) 0.4420(4) 0.162(3) Uani d . . . 1 . .
F F23 0.5805(4) 0.3714(6) 0.4816(3) 0.192(4) Uani d . . . 1 . .
F F61 1.1398(3) 0.2794(4) 0.4375(3) 0.1240(18) Uani d . . . 1 . .
F F62 1.1000(4) 0.3566(4) 0.4966(3) 0.141(2) Uani d . . . 1 . .
F F63 1.0834(3) 0.3949(3) 0.3992(3) 0.132(2) Uani d . . . 1 . .
F F71 0.8167(6) 0.3706(4) 0.5431(4) 0.194(4) Uani d . . . 1 . .
F F72 0.8968(4) 0.4350(4) 0.5152(4) 0.178(3) Uani d . . . 1 . .
F F73 0.7749(5) 0.4545(4) 0.4619(3) 0.162(3) Uani d . . . 1 . .
Pd Pd1 0.31360(3) 0.31739(3) 0.29334(2) 0.05695(15) Uani d . . . 1 . .
Pd Pd2 0.37479(3) 0.16288(3) 0.38047(2) 0.06001(16) Uani d . . . 1 . .
Pd Pd6 0.88286(3) 0.15557(3) 0.42586(3) 0.06615(17) Uani d . . . 1 . .
Pd Pd7 0.82028(3) 0.27495(3) 0.31190(2) 0.06109(16) Uani d . . . 1 . .
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'
F F 0.0171 0.0103 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 C1 O2 . . 131.3(6) ?
O1 C1 C10 . . 115.7(6) ?
O2 C1 C10 . . 113.0(6) ?
O3 C2 O4 . . 128.5(7) ?
O3 C2 C20 . . 116.0(7) ?
O4 C2 C20 . . 115.4(6) ?
O5 C6 O6 . . 130.1(7) ?
O5 C6 C60 . . 115.0(7) ?
O6 C6 C60 . . 115.0(7) ?
O7 C7 O8 . . 131.1(6) ?
O7 C7 C70 . . 115.2(7) ?
O8 C7 C70 . . 113.6(7) ?
F12 C10 F11 . . 104.1(9) ?
F12 C10 F13 . . 105.1(9) ?
F11 C10 F13 . . 104.0(9) ?
F12 C10 C1 . . 113.4(7) ?
F11 C10 C1 . . 115.0(7) ?
F13 C10 C1 . . 114.1(7) ?
F23 C20 F22 . . 109.7(8) ?
F23 C20 F21 . . 105.2(8) ?
F22 C20 F21 . . 103.6(8) ?
F23 C20 C2 . . 111.3(7) ?
F22 C20 C2 . . 114.1(7) ?
F21 C20 C2 . . 112.4(6) ?
O30 C30 N30 . . 122.9(6) ?
O30 C30 C39 . . 115.6(7) ?
N30 C30 C39 . . 121.5(7) ?
C32 C31 N30 . . 114.9(7) ?
C32 C31 H31A . . 108.5 ?
N30 C31 H31A . . 108.5 ?
C32 C31 H31B . . 108.5 ?
N30 C31 H31B . . 108.5 ?
H31A C31 H31B . . 107.5 ?
C31 C32 C33 . . 112.6(7) ?
C31 C32 H32A . . 109.1 ?
C33 C32 H32A . . 109.1 ?
C31 C32 H32B . . 109.1 ?
C33 C32 H32B . . 109.1 ?
H32A C32 H32B . . 107.8 ?
C32 C33 C33A . . 109.5(7) ?
C32 C33 H33A . . 109.8 ?
C33A C33 H33A . . 109.8 ?
C32 C33 H33B . . 109.8 ?
C33A C33 H33B . . 109.8 ?
H33A C33 H33B . . 108.2 ?
C37A C33A C34 . . 119.5(7) ?
C37A C33A C33 . . 121.2(7) ?
C34 C33A C33 . . 119.2(7) ?
C33A C34 C35 . . 121.3(7) ?
C33A C34 H34 . . 119.3 ?
C35 C34 H34 . . 119.3 ?
C34 C35 C36 . . 118.5(8) ?
C34 C35 H35 . . 120.7 ?
C36 C35 H35 . . 120.7 ?
C37 C36 C35 . . 120.4(7) ?
C37 C36 H36 . . 119.8 ?
C35 C36 H36 . . 119.8 ?
C36 C37 C37A . . 119.4(6) ?
C36 C37 Pd1 . . 117.6(5) ?
C37A C37 Pd1 . . 123.0(5) ?
C33A C37A C37 . . 120.7(7) ?
C33A C37A N30 . . 117.9(6) ?
C37 C37A N30 . . 121.4(6) ?
C30 C39 H39A . . 109.5 ?
C30 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C30 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
O40 C40 N40 . . 123.0(7) ?
O40 C40 C49 . . 116.7(9) ?
N40 C40 C49 . . 120.3(8) ?
C42 C41 N40 . . 112.2(8) ?
C42 C41 H41A . . 109.2 ?
N40 C41 H41A . . 109.2 ?
C42 C41 H41B . . 109.2 ?
N40 C41 H41B . . 109.2 ?
H41A C41 H41B . . 107.9 ?
C41 C42 C43 . . 115.0(10) ?
C41 C42 H42A . . 108.5 ?
C43 C42 H42A . . 108.5 ?
C41 C42 H42B . . 108.5 ?
C43 C42 H42B . . 108.5 ?
H42A C42 H42B . . 107.5 ?
C42 C43 C43A . . 109.3(8) ?
C42 C43 H43A . . 109.8 ?
C43A C43 H43A . . 109.8 ?
C42 C43 H43B . . 109.8 ?
C43A C43 H43B . . 109.8 ?
H43A C43 H43B . . 108.3 ?
C44 C43A C47A . . 118.9(8) ?
C44 C43A C43 . . 121.0(9) ?
C47A C43A C43 . . 120.0(8) ?
C43A C44 C45 . . 121.8(9) ?
C43A C44 H44 . . 119.1 ?
C45 C44 H44 . . 119.1 ?
C44 C45 C46 . . 118.8(8) ?
C44 C45 H45 . . 120.6 ?
C46 C45 H45 . . 120.6 ?
C47 C46 C45 . . 121.4(8) ?
C47 C46 H46 . . 119.3 ?
C45 C46 H46 . . 119.3 ?
C46 C47 C47A . . 119.5(7) ?
C46 C47 Pd2 . . 119.6(5) ?
C47A C47 Pd2 . . 120.6(5) ?
C43A C47A N40 . . 119.8(7) ?
C43A C47A C47 . . 119.4(7) ?
N40 C47A C47 . . 120.8(6) ?
C40 C49 H49A . . 109.5 ?
C40 C49 H49B . . 109.5 ?
H49A C49 H49B . . 109.5 ?
C40 C49 H49C . . 109.5 ?
H49A C49 H49C . . 109.5 ?
H49B C49 H49C . . 109.5 ?
F63 C60 F62 . . 107.4(7) ?
F63 C60 F61 . . 106.0(7) ?
F62 C60 F61 . . 105.3(7) ?
F63 C60 C6 . . 114.9(7) ?
F62 C60 C6 . . 111.2(7) ?
F61 C60 C6 . . 111.5(6) ?
F71 C70 F72 . . 106.4(8) ?
F71 C70 F73 . . 108.3(10) ?
F72 C70 F73 . . 102.8(9) ?
F71 C70 C7 . . 115.1(8) ?
F72 C70 C7 . . 109.7(8) ?
F73 C70 C7 . . 113.6(7) ?
C82 C81 N70 . . 113.8(8) ?
C82 C81 H81A . . 108.8 ?
N70 C81 H81A . . 108.8 ?
C82 C81 H81B . . 108.8 ?
N70 C81 H81B . . 108.8 ?
H81A C81 H81B . . 107.7 ?
C81 C82 C83A . . 118.6(9) ?
C81 C82 H82A . . 107.7 ?
C83A C82 H82A . . 107.7 ?
C81 C82 H82B . . 107.7 ?
C83A C82 H82B . . 107.7 ?
H82A C82 H82B . . 107.1 ?
C85 C84 C83 . . 121.3(8) ?
C85 C84 H84 . . 119.4 ?
C83 C84 H84 . . 119.4 ?
C87A C83 C84 . . 119.1(7) ?
C87A C83 C83A . . 122.2(8) ?
C84 C83 C83A . . 118.6(8) ?
C82 C83A C83 . . 114.4(8) ?
C82 C83A H83A . . 108.7 ?
C83 C83A H83A . . 108.7 ?
C82 C83A H83B . . 108.7 ?
C83 C83A H83B . . 108.7 ?
H83A C83A H83B . . 107.6 ?
C84 C85 C86 . . 118.8(8) ?
C84 C85 H85 . . 120.6 ?
C86 C85 H85 . . 120.6 ?
C87 C86 C85 . . 120.0(7) ?
C87 C86 H86 . . 120.0 ?
C85 C86 H86 . . 120.0 ?
C86 C87 C87A . . 119.9(7) ?
C86 C87 Pd6 . . 116.8(6) ?
C87A C87 Pd6 . . 123.1(6) ?
C83 C87A N70 . . 119.3(6) ?
C83 C87A C87 . . 120.9(7) ?
N70 C87A C87 . . 119.7(6) ?
O80 C80 N70 . . 122.5(7) ?
O80 C80 C89 . . 114.3(7) ?
N70 C80 C89 . . 123.2(7) ?
C80 C89 H89A . . 109.5 ?
C80 C89 H89B . . 109.5 ?
H89A C89 H89B . . 109.5 ?
C80 C89 H89C . . 109.5 ?
H89A C89 H89C . . 109.5 ?
H89B C89 H89C . . 109.5 ?
O90 C90 N90 . . 123.0(7) ?
O90 C90 C99 . . 115.7(8) ?
N90 C90 C99 . . 121.3(8) ?
C92 C91 N90 . . 115.2(9) ?
C92 C91 H91A . . 108.5 ?
N90 C91 H91A . . 108.5 ?
C92 C91 H91B . . 108.5 ?
N90 C91 H91B . . 108.5 ?
H91A C91 H91B . . 107.5 ?
C93 C92 C91 . . 128.6(10) ?
C93 C92 H92A . . 105.1 ?
C91 C92 H92A . . 105.1 ?
C93 C92 H92B . . 105.1 ?
C91 C92 H92B . . 105.1 ?
H92A C92 H92B . . 105.9 ?
C92 C93 C93A . . 113.9(9) ?
C92 C93 H93A . . 108.8 ?
C93A C93 H93A . . 108.8 ?
C92 C93 H93B . . 108.8 ?
C93A C93 H93B . . 108.8 ?
H93A C93 H93B . . 107.7 ?
C95 C94 C93A . . 121.6(8) ?
C95 C94 H94 . . 119.2 ?
C93A C94 H94 . . 119.2 ?
C97A C93A C94 . . 119.5(8) ?
C97A C93A C93 . . 121.2(8) ?
C94 C93A C93 . . 119.0(8) ?
C94 C95 C96 . . 119.1(7) ?
C94 C95 H95 . . 120.4 ?
C96 C95 H95 . . 120.4 ?
C97 C96 C95 . . 120.6(7) ?
C97 C96 H96 . . 119.7 ?
C95 C96 H96 . . 119.7 ?
C96 C97 C97A . . 118.6(7) ?
C96 C97 Pd7 . . 119.8(6) ?
C97A C97 Pd7 . . 121.5(5) ?
C93A C97A C97 . . 120.5(7) ?
C93A C97A N90 . . 119.0(6) ?
C97 C97A N90 . . 120.5(6) ?
C90 C99 H99A . . 109.5 ?
C90 C99 H99B . . 109.5 ?
H99A C99 H99B . . 109.5 ?
C90 C99 H99C . . 109.5 ?
H99A C99 H99C . . 109.5 ?
H99B C99 H99C . . 109.5 ?
C30 N30 C37A . . 124.2(5) ?
C30 N30 C31 . . 116.3(6) ?
C37A N30 C31 . . 119.0(6) ?
C40 N40 C47A . . 124.5(6) ?
C40 N40 C41 . . 115.9(7) ?
C47A N40 C41 . . 118.9(7) ?
C80 N70 C87A . . 127.3(6) ?
C80 N70 C81 . . 117.1(7) ?
C87A N70 C81 . . 115.5(6) ?
C90 N90 C97A . . 125.4(6) ?
C90 N90 C91 . . 119.8(7) ?
C97A N90 C91 . . 114.7(7) ?
C1 O1 Pd1 . . 126.0(4) ?
C2 O3 Pd1 . . 132.1(5) ?
C1 O2 Pd2 . . 123.0(4) ?
C2 O4 Pd2 . . 119.0(4) ?
C6 O5 Pd6 . . 125.9(5) ?
C6 O6 Pd7 . . 122.8(5) ?
C7 O7 Pd6 . . 124.2(5) ?
C7 O8 Pd7 . . 123.5(4) ?
C30 O30 Pd1 . . 124.5(4) ?
C40 O40 Pd2 . . 123.8(5) ?
C80 O80 Pd6 . . 125.2(5) ?
C90 O90 Pd7 . . 123.2(5) ?
C37 Pd1 O30 . . 87.8(2) ?
C37 Pd1 O1 . . 94.4(2) ?
O30 Pd1 O1 . . 173.8(2) ?
C37 Pd1 O3 . . 173.8(2) ?
O30 Pd1 O3 . . 90.9(2) ?
O1 Pd1 O3 . . 86.3(2) ?
C37 Pd1 Pd2 . . 111.36(19) ?
O30 Pd1 Pd2 . . 106.54(15) ?
O1 Pd1 Pd2 . . 78.12(12) ?
O3 Pd1 Pd2 . . 74.79(12) ?
C47 Pd2 O40 . . 87.6(2) ?
C47 Pd2 O2 . . 93.7(2) ?
O40 Pd2 O2 . . 177.0(2) ?
C47 Pd2 O4 . . 178.9(2) ?
O40 Pd2 O4 . . 93.1(2) ?
O2 Pd2 O4 . . 85.65(19) ?
C47 Pd2 Pd1 . . 94.95(18) ?
O40 Pd2 Pd1 . . 102.09(14) ?
O2 Pd2 Pd1 . . 80.53(12) ?
O4 Pd2 Pd1 . . 84.04(12) ?
C87 Pd6 O80 . . 89.3(3) ?
C87 Pd6 O7 . . 95.4(3) ?
O80 Pd6 O7 . . 172.9(2) ?
C87 Pd6 O5 . . 177.8(2) ?
O80 Pd6 O5 . . 89.3(2) ?
O7 Pd6 O5 . . 85.8(2) ?
C87 Pd6 Pd7 . . 103.02(18) ?
O80 Pd6 Pd7 . . 104.78(16) ?
O7 Pd6 Pd7 . . 79.40(13) ?
O5 Pd6 Pd7 . . 78.96(14) ?
C97 Pd7 O90 . . 89.1(2) ?
C97 Pd7 O8 . . 94.3(2) ?
O90 Pd7 O8 . . 176.5(2) ?
C97 Pd7 O6 . . 176.5(2) ?
O90 Pd7 O6 . . 90.5(2) ?
O8 Pd7 O6 . . 86.1(2) ?
C97 Pd7 Pd6 . . 101.98(18) ?
O90 Pd7 Pd6 . . 99.41(14) ?
O8 Pd7 Pd6 . . 80.90(13) ?
O6 Pd7 Pd6 . . 81.49(14) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 . 1.228(7) ?
C1 O2 . 1.241(7) ?
C1 C10 . 1.508(9) ?
C2 O3 . 1.222(7) ?
C2 O4 . 1.238(8) ?
C2 C20 . 1.513(10) ?
C6 O5 . 1.220(8) ?
C6 O6 . 1.222(8) ?
C6 C60 . 1.530(10) ?
C7 O7 . 1.222(8) ?
C7 O8 . 1.237(8) ?
C7 C70 . 1.508(10) ?
C10 F12 . 1.216(9) ?
C10 F11 . 1.255(9) ?
C10 F13 . 1.258(9) ?
C20 F23 . 1.259(9) ?
C20 F22 . 1.275(8) ?
C20 F21 . 1.321(9) ?
C30 O30 . 1.260(8) ?
C30 N30 . 1.332(8) ?
C30 C39 . 1.477(10) ?
C31 C32 . 1.434(11) ?
C31 N30 . 1.496(8) ?
C31 H31A . 0.97 ?
C31 H31B . 0.97 ?
C32 C33 . 1.475(12) ?
C32 H32A . 0.97 ?
C32 H32B . 0.97 ?
C33 C33A . 1.506(11) ?
C33 H33A . 0.97 ?
C33 H33B . 0.97 ?
C33A C37A . 1.372(9) ?
C33A C34 . 1.373(11) ?
C34 C35 . 1.376(12) ?
C34 H34 . 0.93 ?
C35 C36 . 1.426(11) ?
C35 H35 . 0.93 ?
C36 C37 . 1.351(9) ?
C36 H36 . 0.93 ?
C37 C37A . 1.407(9) ?
C37 Pd1 . 1.938(6) ?
C37A N30 . 1.439(8) ?
C39 H39A . 0.96 ?
C39 H39B . 0.96 ?
C39 H39C . 0.96 ?
C40 O40 . 1.239(9) ?
C40 N40 . 1.346(10) ?
C40 C49 . 1.494(10) ?
C41 C42 . 1.419(13) ?
C41 N40 . 1.517(10) ?
C41 H41A . 0.97 ?
C41 H41B . 0.97 ?
C42 C43 . 1.475(14) ?
C42 H42A . 0.97 ?
C42 H42B . 0.97 ?
C43 C43A . 1.510(12) ?
C43 H43A . 0.97 ?
C43 H43B . 0.97 ?
C43A C44 . 1.366(11) ?
C43A C47A . 1.393(10) ?
C44 C45 . 1.369(12) ?
C44 H44 . 0.93 ?
C45 C46 . 1.396(11) ?
C45 H45 . 0.93 ?
C46 C47 . 1.330(9) ?
C46 H46 . 0.93 ?
C47 C47A . 1.424(9) ?
C47 Pd2 . 1.936(7) ?
C47A N40 . 1.417(9) ?
C49 H49A . 0.96 ?
C49 H49B . 0.96 ?
C49 H49C . 0.96 ?
C60 F63 . 1.293(8) ?
C60 F62 . 1.309(9) ?
C60 F61 . 1.329(8) ?
C70 F71 . 1.263(10) ?
C70 F72 . 1.296(11) ?
C70 F73 . 1.308(10) ?
C81 C82 . 1.378(12) ?
C81 N70 . 1.494(10) ?
C81 H81A . 0.97 ?
C81 H81B . 0.97 ?
C82 C83A . 1.445(12) ?
C82 H82A . 0.97 ?
C82 H82B . 0.97 ?
C84 C85 . 1.352(11) ?
C84 C83 . 1.394(11) ?
C84 H84 . 0.93 ?
C83 C87A . 1.352(10) ?
C83 C83A . 1.511(11) ?
C83A H83A . 0.97 ?
C83A H83B . 0.97 ?
C85 C86 . 1.464(11) ?
C85 H85 . 0.93 ?
C86 C87 . 1.308(10) ?
C86 H86 . 0.93 ?
C87 C87A . 1.436(9) ?
C87 Pd6 . 1.939(7) ?
C87A N70 . 1.428(9) ?
C80 O80 . 1.243(8) ?
C80 N70 . 1.318(9) ?
C80 C89 . 1.485(10) ?
C89 H89A . 0.96 ?
C89 H89B . 0.96 ?
C89 H89C . 0.96 ?
C90 O90 . 1.236(9) ?
C90 N90 . 1.327(9) ?
C90 C99 . 1.496(10) ?
C91 C92 . 1.344(14) ?
C91 N90 . 1.495(10) ?
C91 H91A . 0.97 ?
C91 H91B . 0.97 ?
C92 C93 . 1.319(15) ?
C92 H92A . 0.97 ?
C92 H92B . 0.97 ?
C93 C93A . 1.503(12) ?
C93 H93A . 0.97 ?
C93 H93B . 0.97 ?
C94 C95 . 1.354(12) ?
C94 C93A . 1.378(11) ?
C94 H94 . 0.93 ?
C93A C97A . 1.357(10) ?
C95 C96 . 1.412(11) ?
C95 H95 . 0.93 ?
C96 C97 . 1.354(9) ?
C96 H96 . 0.93 ?
C97 C97A . 1.426(9) ?
C97 Pd7 . 1.930(7) ?
C97A N90 . 1.441(9) ?
C99 H99A . 0.96 ?
C99 H99B . 0.96 ?
C99 H99C . 0.96 ?
O1 Pd1 . 2.071(4) ?
O3 Pd1 . 2.176(5) ?
O2 Pd2 . 2.069(4) ?
O4 Pd2 . 2.176(5) ?
O5 Pd6 . 2.166(5) ?
O6 Pd7 . 2.154(5) ?
O7 Pd6 . 2.084(5) ?
O8 Pd7 . 2.059(5) ?
O30 Pd1 . 1.995(5) ?
O40 Pd2 . 1.996(5) ?
O80 Pd6 . 2.015(5) ?
O90 Pd7 . 2.002(5) ?
Pd1 Pd2 . 3.0119(6) ?
Pd6 Pd7 . 2.9427(7) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C41 H41B O1 2_545 0.97 2.56 3.514(11) 167.8 ?
C92 H92B O6 2_645 0.97 2.74 3.454(13) 130.6 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 C10 F12 . . . . -97.3(10) ?
O2 C1 C10 F12 . . . . 81.2(10) ?
O1 C1 C10 F11 . . . . 143.1(8) ?
O2 C1 C10 F11 . . . . -38.5(11) ?
O1 C1 C10 F13 . . . . 23.0(11) ?
O2 C1 C10 F13 . . . . -158.6(8) ?
O3 C2 C20 F23 . . . . 93.4(9) ?
O4 C2 C20 F23 . . . . -84.1(9) ?
O3 C2 C20 F22 . . . . -141.7(8) ?
O4 C2 C20 F22 . . . . 40.7(10) ?
O3 C2 C20 F21 . . . . -24.2(10) ?
O4 C2 C20 F21 . . . . 158.3(7) ?
N30 C31 C32 C33 . . . . -44.8(11) ?
C31 C32 C33 C33A . . . . 56.2(10) ?
C32 C33 C33A C37A . . . . -31.5(10) ?
C32 C33 C33A C34 . . . . 145.8(8) ?
C37A C33A C34 C35 . . . . -0.5(12) ?
C33 C33A C34 C35 . . . . -177.9(8) ?
C33A C34 C35 C36 . . . . 1.8(13) ?
C34 C35 C36 C37 . . . . -1.9(12) ?
C35 C36 C37 C37A . . . . 0.6(11) ?
C35 C36 C37 Pd1 . . . . -178.8(6) ?
C34 C33A C37A C37 . . . . -0.8(10) ?
C33 C33A C37A C37 . . . . 176.5(7) ?
C34 C33A C37A N30 . . . . 177.2(6) ?
C33 C33A C37A N30 . . . . -5.6(10) ?
C36 C37 C37A C33A . . . . 0.7(9) ?
Pd1 C37 C37A C33A . . . . -179.9(5) ?
C36 C37 C37A N30 . . . . -177.2(6) ?
Pd1 C37 C37A N30 . . . . 2.3(8) ?
N40 C41 C42 C43 . . . . -49.8(13) ?
C41 C42 C43 C43A . . . . 55.8(12) ?
C42 C43 C43A C44 . . . . 150.2(10) ?
C42 C43 C43A C47A . . . . -24.7(12) ?
C47A C43A C44 C45 . . . . -1.1(14) ?
C43 C43A C44 C45 . . . . -175.9(9) ?
C43A C44 C45 C46 . . . . 4.4(16) ?
C44 C45 C46 C47 . . . . -4.4(15) ?
C45 C46 C47 C47A . . . . 1.0(12) ?
C45 C46 C47 Pd2 . . . . 174.5(7) ?
C44 C43A C47A N40 . . . . 174.9(7) ?
C43 C43A C47A N40 . . . . -10.2(11) ?
C44 C43A C47A C47 . . . . -2.3(11) ?
C43 C43A C47A C47 . . . . 172.6(7) ?
C46 C47 C47A C43A . . . . 2.3(10) ?
Pd2 C47 C47A C43A . . . . -171.1(5) ?
C46 C47 C47A N40 . . . . -174.9(7) ?
Pd2 C47 C47A N40 . . . . 11.7(8) ?
O5 C6 C60 F63 . . . . -175.6(7) ?
O6 C6 C60 F63 . . . . 4.7(10) ?
O5 C6 C60 F62 . . . . -53.3(9) ?
O6 C6 C60 F62 . . . . 126.9(8) ?
O5 C6 C60 F61 . . . . 63.9(9) ?
O6 C6 C60 F61 . . . . -115.9(8) ?
O7 C7 C70 F71 . . . . -25.9(12) ?
O8 C7 C70 F71 . . . . 155.3(9) ?
O7 C7 C70 F72 . . . . 94.0(10) ?
O8 C7 C70 F72 . . . . -84.8(10) ?
O7 C7 C70 F73 . . . . -151.6(8) ?
O8 C7 C70 F73 . . . . 29.6(12) ?
N70 C81 C82 C83A . . . . -44.7(16) ?
C85 C84 C83 C87A . . . . -0.4(13) ?
C85 C84 C83 C83A . . . . -179.9(9) ?
C81 C82 C83A C83 . . . . 21.9(15) ?
C87A C83 C83A C82 . . . . 2.2(14) ?
C84 C83 C83A C82 . . . . -178.2(9) ?
C83 C84 C85 C86 . . . . -0.6(13) ?
C84 C85 C86 C87 . . . . 0.4(12) ?
C85 C86 C87 C87A . . . . 0.6(11) ?
C85 C86 C87 Pd6 . . . . 175.7(5) ?
C84 C83 C87A N70 . . . . 179.4(7) ?
C83A C83 C87A N70 . . . . -1.0(12) ?
C84 C83 C87A C87 . . . . 1.4(11) ?
C83A C83 C87A C87 . . . . -179.0(8) ?
C86 C87 C87A C83 . . . . -1.6(10) ?
Pd6 C87 C87A C83 . . . . -176.3(5) ?
C86 C87 C87A N70 . . . . -179.6(6) ?
Pd6 C87 C87A N70 . . . . 5.7(9) ?
N90 C91 C92 C93 . . . . -14.(3) ?
C91 C92 C93 C93A . . . . -6.(3) ?
C95 C94 C93A C97A . . . . 1.2(14) ?
C95 C94 C93A C93 . . . . 176.5(9) ?
C92 C93 C93A C97A . . . . 11.(2) ?
C92 C93 C93A C94 . . . . -164.2(16) ?
C93A C94 C95 C96 . . . . 0.9(14) ?
C94 C95 C96 C97 . . . . -2.5(12) ?
C95 C96 C97 C97A . . . . 1.9(10) ?
C95 C96 C97 Pd7 . . . . -179.6(6) ?
C94 C93A C97A C97 . . . . -1.8(11) ?
C93 C93A C97A C97 . . . . -177.0(8) ?
C94 C93A C97A N90 . . . . -178.9(7) ?
C93 C93A C97A N90 . . . . 5.8(12) ?
C96 C97 C97A C93A . . . . 0.3(10) ?
Pd7 C97 C97A C93A . . . . -178.2(5) ?
C96 C97 C97A N90 . . . . 177.4(6) ?
Pd7 C97 C97A N90 . . . . -1.1(8) ?
O30 C30 N30 C37A . . . . -10.1(10) ?
C39 C30 N30 C37A . . . . 168.5(6) ?
O30 C30 N30 C31 . . . . 177.5(7) ?
C39 C30 N30 C31 . . . . -3.9(10) ?
C33A C37A N30 C30 . . . . -153.0(6) ?
C37 C37A N30 C30 . . . . 24.9(9) ?
C33A C37A N30 C31 . . . . 19.2(9) ?
C37 C37A N30 C31 . . . . -162.9(6) ?
C32 C31 N30 C30 . . . . 179.2(7) ?
C32 C31 N30 C37A . . . . 6.4(10) ?
O40 C40 N40 C47A . . . . -17.8(11) ?
C49 C40 N40 C47A . . . . 161.5(7) ?
O40 C40 N40 C41 . . . . 171.6(7) ?
C49 C40 N40 C41 . . . . -9.0(10) ?
C43A C47A N40 C40 . . . . -152.9(7) ?
C47 C47A N40 C40 . . . . 24.3(10) ?
C43A C47A N40 C41 . . . . 17.4(10) ?
C47 C47A N40 C41 . . . . -165.4(7) ?
C42 C41 N40 C40 . . . . -176.7(9) ?
C42 C41 N40 C47A . . . . 12.2(12) ?
O80 C80 N70 C87A . . . . 8.8(12) ?
C89 C80 N70 C87A . . . . -170.4(7) ?
O80 C80 N70 C81 . . . . -174.7(8) ?
C89 C80 N70 C81 . . . . 6.1(11) ?
C83 C87A N70 C80 . . . . 154.8(7) ?
C87 C87A N70 C80 . . . . -27.2(10) ?
C83 C87A N70 C81 . . . . -21.7(10) ?
C87 C87A N70 C81 . . . . 156.3(8) ?
C82 C81 N70 C80 . . . . -132.3(10) ?
C82 C81 N70 C87A . . . . 44.5(13) ?
O90 C90 N90 C97A . . . . 10.5(11) ?
C99 C90 N90 C97A . . . . -167.7(7) ?
O90 C90 N90 C91 . . . . -173.2(7) ?
C99 C90 N90 C91 . . . . 8.6(11) ?
C93A C97A N90 C90 . . . . 150.4(7) ?
C97 C97A N90 C90 . . . . -26.8(9) ?
C93A C97A N90 C91 . . . . -26.1(9) ?
C97 C97A N90 C91 . . . . 156.8(6) ?
C92 C91 N90 C90 . . . . -146.5(15) ?
C92 C91 N90 C97A . . . . 30.2(16) ?
O2 C1 O1 Pd1 . . . . -12.9(11) ?
C10 C1 O1 Pd1 . . . . 165.1(5) ?
O4 C2 O3 Pd1 . . . . 14.8(12) ?
C20 C2 O3 Pd1 . . . . -162.3(5) ?
O1 C1 O2 Pd2 . . . . 5.6(10) ?
C10 C1 O2 Pd2 . . . . -172.5(5) ?
O3 C2 O4 Pd2 . . . . -15.6(10) ?
C20 C2 O4 Pd2 . . . . 161.6(5) ?
O6 C6 O5 Pd6 . . . . -5.9(12) ?
C60 C6 O5 Pd6 . . . . 174.4(5) ?
O5 C6 O6 Pd7 . . . . 11.6(11) ?
C60 C6 O6 Pd7 . . . . -168.7(5) ?
O8 C7 O7 Pd6 . . . . 12.5(11) ?
C70 C7 O7 Pd6 . . . . -166.0(5) ?
O7 C7 O8 Pd7 . . . . -6.0(11) ?
C70 C7 O8 Pd7 . . . . 172.5(5) ?
N30 C30 O30 Pd1 . . . . -30.1(10) ?
C39 C30 O30 Pd1 . . . . 151.2(6) ?
N40 C40 O40 Pd2 . . . . -24.2(10) ?
C49 C40 O40 Pd2 . . . . 156.4(5) ?
N70 C80 O80 Pd6 . . . . 28.8(10) ?
C89 C80 O80 Pd6 . . . . -151.9(5) ?
N90 C90 O90 Pd7 . . . . 31.0(10) ?
C99 C90 O90 Pd7 . . . . -150.7(6) ?
