#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:23:24 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261517 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/95/1559574.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_1559574
loop_
_publ_author_name
'Zheng, Handou'
'Zhong, Liu'
'Du, Cheng'
'Du, Wenbo'
'Cheung, Chi Shing'
'Ruan, Jingjing'
'Gao, Haiyang'
_publ_section_title
;
 Combining hydrogen bonding interactions with steric and electronic
 modifications for thermally robust α-diimine palladium catalysts toward
 ethylene (co)polymerization
;
_journal_issue                   1
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              124
_journal_page_last               135
_journal_paper_doi               10.1039/D0CY01617A
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety
'C45 H54 N3 O2 Pd, C32 H12 B F24, 0.25(C H2 Cl2)'
_chemical_formula_sum            'C77.25 H66.5 B Cl0.5 F24 N3 O2 Pd'
_chemical_formula_weight         1659.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-03-17
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2020-08-04 deposited with the CCDC.	2020-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                109.704(4)
_cell_angle_beta                 107.844(4)
_cell_angle_gamma                95.369(3)
_cell_formula_units_Z            2
_cell_length_a                   14.4315(6)
_cell_length_b                   16.2211(6)
_cell_length_c                   18.6665(8)
_cell_measurement_reflns_used    6893
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.5040
_cell_measurement_theta_min      3.8630
_cell_volume                     3820.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -13.00   1.00    6.00    --  -41.14 -57.00-180.00  101
  2  ω   -116.00  -9.00   1.00    6.00    --  -41.14 -77.00 -60.00  107
  3  ω    -92.00  -2.00   1.00    6.00    --  -41.14 125.00  30.00   90
  4  ω     47.00 158.00   1.00   12.00    --  108.42 -15.00 120.00  111
  5  ω     35.00  94.00   1.00   12.00    --  108.42-125.00  30.00   59
  6  ω     52.00 117.00   1.00   12.00    --  108.42-125.00  90.00   65
  7  ω     92.00 174.00   1.00   12.00    --  108.42  30.00 -30.00   82
  8  ω     48.00 117.00   1.00   12.00    --  108.42-125.00-150.00   69
  9  ω     55.00 115.00   1.00   12.00    --  108.42-125.00 -30.00   60
 10  ω     32.00 113.00   1.00   12.00    --  108.42 -30.00 -60.00   81
 11  ω     38.00 122.00   1.00   12.00    --  108.42 -45.00  30.00   84
 12  ω     47.00 138.00   1.00   12.00    --  108.42 -61.00 150.00   91
 13  ω    -92.00  -9.00   1.00    6.00    --  -41.14 -77.00  30.00   83
 14  ω    -90.00 -73.00   1.00    6.00    --  -41.14 -77.00 120.00   17
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0111778000
_diffrn_orient_matrix_UB_12      -0.1023885000
_diffrn_orient_matrix_UB_13      -0.0271925000
_diffrn_orient_matrix_UB_21      0.0781857000
_diffrn_orient_matrix_UB_22      0.0038727000
_diffrn_orient_matrix_UB_23      -0.0400972000
_diffrn_orient_matrix_UB_31      0.0835265000
_diffrn_orient_matrix_UB_32      0.0139400000
_diffrn_orient_matrix_UB_33      0.0805375000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0889
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25386
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.612
_diffrn_reflns_theta_min         3.922
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.059
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       block
_exptl_crystal_F_000             1685
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.013
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1083
_refine_ls_number_reflns         14830
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0767
_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)+(0.0946P)²+5.9151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2011
_refine_ls_wR_factor_ref         0.2201
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11527
_reflns_number_total             14830
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cy01617a2.cif
_cod_data_source_block           19032703
_cod_depositor_comments
'Adding full bibliography for 1559569--1559575.cif.'
_cod_original_formula_sum        'C77.25 H66.50 B Cl0.50 F24 N3 O2 Pd'
_cod_database_code               1559574
_chemical_oxdiff_formula         'C H O N Pb B F'
_chemical_oxdiff_usercomment     Pd_OMe
_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.
;
_reflns_odcompleteness_completeness 99.01
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 F26, F17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C67, C60, C32, C17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F23, F28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C67 \\sim C64 \\sim C60 \\sim C65: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
F23 \\sim F28: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(Cl2) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(Cl1) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C67) \\sim Ueq, Uanis(C65) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(F26) = Uanis(F17)
4. Others
 Sof(F13)=1-FVAR(1)
 Sof(F25)=FVAR(1)
 Sof(F18)=1-FVAR(2)
 Sof(F27)=FVAR(2)
 Sof(F23)=1-FVAR(3)
 Sof(F28)=FVAR(3)
 Fixed Sof: O1(0.65) H37(0.35) H40(0.65) O2(0.65) H60(0.65) F17(0.75)
 H64(0.35) O2A(0.35) O1A(0.35) Cl2(0.25) C74(0.65) H74A(0.65) H74B(0.65)
 H74C(0.65) C77(0.65) H77A(0.65) H77B(0.65) H77C(0.65) C78(0.35) H78A(0.35)
 H78B(0.35) H78C(0.35) C79(0.35) H79A(0.35) H79B(0.35) H79C(0.35) Cl1(0.25)
 C80(0.25) H80A(0.25) H80B(0.25) F26(0.25)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C20(H20), C21(H21), C62(H62), C71(H71)
5.b Secondary CH2 refined with riding coordinates:
 C80(H80A,H80B)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C9(H9), C18(H18), C19(H19), C25(H25), C26(H26), C27(H27),
 C29(H29), C30(H30), C33(H33), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40),
  C41(H41), C42(H42), C46(H46), C52(H52), C54(H54), C57(H57), C60(H60),
 C64(H64), C65(H65), C67(H67)
5.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C44(H44A,H44B,H44C), C51(H51A,H51B,H51C), C55(H55A,H55B,
 H55C), C58(H58A,H58B,H58C), C61(H61A,H61B,H61C), C69(H69A,H69B,H69C), C70(H70A,
 H70B,H70C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C),
 C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.312
_oxdiff_exptl_absorpt_empirical_full_min 0.737
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.31958(3) 0.50455(3) 0.39401(2) 0.03625(13) Uani 1 1 d . . . . .
F1 F 0.1882(4) 0.2976(3) 0.6729(3) 0.0746(13) Uani 1 1 d . . . . .
F2 F 0.0842(3) 0.3517(3) 0.7260(3) 0.0663(11) Uani 1 1 d . . . . .
N2 N 0.1889(3) 0.4148(3) 0.2965(3) 0.0323(9) Uani 1 1 d . . . . .
F3 F 0.3202(4) -0.2950(3) 0.7221(3) 0.0769(13) Uani 1 1 d . . . . .
N1 N 0.3241(3) 0.5409(3) 0.2994(3) 0.0323(9) Uani 1 1 d . . . . .
F4 F 0.4351(4) 0.2047(3) 1.1226(3) 0.0857(15) Uani 1 1 d . . . . .
F5 F 0.5426(3) 0.1328(4) 1.0946(3) 0.0905(16) Uani 1 1 d . . . . .
F6 F 0.2378(3) 0.3724(3) 0.8006(3) 0.0770(13) Uani 1 1 d . . . . .
C1 C 0.1745(4) 0.4272(3) 0.2307(3) 0.0349(11) Uani 1 1 d . . . . .
N3 N 0.2992(4) 0.4604(3) 0.4773(3) 0.0448(11) Uani 1 1 d . . . . .
F7 F 0.4610(4) 0.0983(4) 1.1614(3) 0.0877(15) Uani 1 1 d . . . . .
F8 F 0.2561(5) -0.3642(3) 0.5941(3) 0.1013(19) Uani 1 1 d . . . . .
F9 F 0.3982(4) -0.2709(4) 0.6497(4) 0.0934(17) Uani 1 1 d . . . . .
C2 C 0.2007(4) 0.1017(3) 0.7783(3) 0.0349(11) Uani 1 1 d . . . . .
C3 C 0.2484(4) 0.4988(3) 0.2320(3) 0.0316(10) Uani 1 1 d . . . . .
C4 C 0.3664(4) 0.0745(4) 0.9500(3) 0.0370(11) Uani 1 1 d . . . . .
H4 H 0.4114 0.1221 0.9537 0.044 Uiso 1 1 calc R . . . .
C5 C 0.2146(4) 0.1798(4) 0.7635(3) 0.0374(11) Uani 1 1 d . . . . .
H5 H 0.2761 0.2015 0.7628 0.045 Uiso 1 1 calc R . . . .
C6 C 0.1246(4) 0.3470(4) 0.3034(3) 0.0393(11) Uani 1 1 d . . . . .
C7 C 0.0945(4) 0.3783(4) 0.1468(3) 0.0416(12) Uani 1 1 d . . . . .
H7 H 0.0462 0.3296 0.1440 0.050 Uiso 1 1 calc R . . . .
C8 C 0.3930(4) 0.0892(4) 0.7990(3) 0.0390(12) Uani 1 1 d . . . . .
C9 C 0.2830(4) -0.1304(4) 0.7142(3) 0.0356(11) Uani 1 1 d . . . . .
H9 H 0.3280 -0.1270 0.7636 0.043 Uiso 1 1 calc R . . . .
C10 C 0.2230(4) 0.5078(4) 0.1509(3) 0.0352(11) Uani 1 1 d . . . . .
H10 H 0.2699 0.5559 0.1512 0.042 Uiso 1 1 calc R . . . .
C11 C 0.4462(4) 0.5935(4) 0.4801(3) 0.0433(12) Uani 1 1 d . . . . .
H11A H 0.4879 0.6108 0.4539 0.065 Uiso 1 1 calc GR . . . .
H11B H 0.4815 0.5659 0.5151 0.065 Uiso 1 1 calc GR . . . .
H11C H 0.4290 0.6456 0.5119 0.065 Uiso 1 1 calc GR . . . .
C12 C 0.1150(4) 0.5213(4) 0.1302(3) 0.0357(11) Uani 1 1 d . . . . .
C13 C 0.0480(4) 0.4531(4) 0.1280(3) 0.0365(11) Uani 1 1 d . . . . .
C14 C 0.2942(4) 0.0207(3) 0.8741(3) 0.0343(10) Uani 1 1 d . . . . .
C15 C 0.3733(4) 0.0595(4) 1.0202(3) 0.0430(12) Uani 1 1 d . . . . .
C16 C 0.4021(4) 0.6064(3) 0.3044(3) 0.0342(10) Uani 1 1 d . . . . .
C17 C 0.1512(5) 0.3470(4) 0.0893(3) 0.0467(13) Uani 1 1 d . U . . .
C18 C 0.1049(4) 0.0720(4) 0.7755(4) 0.0461(13) Uani 1 1 d . . . . .
H18 H 0.0915 0.0199 0.7844 0.055 Uiso 1 1 calc R . . . .
F10 F 0.5632(5) -0.0543(5) 0.6822(6) 0.149(3) Uani 1 1 d . . . . .
C19 C 0.2300(4) -0.0505(4) 0.8730(4) 0.0399(11) Uani 1 1 d . . . . .
H19 H 0.1809 -0.0889 0.8239 0.048 Uiso 1 1 calc R . . . .
C20 C 0.4738(4) 0.4778(4) 0.2334(3) 0.0427(12) Uani 1 1 d . . . . .
H20 H 0.4044 0.4473 0.1990 0.051 Uiso 1 1 calc R . . . .
C21 C 0.3291(5) 0.7262(4) 0.3838(4) 0.0449(13) Uani 1 1 d . . . . .
H21 H 0.3062 0.6784 0.3995 0.054 Uiso 1 1 calc R . . . .
C22 C 0.2561(4) -0.2096(4) 0.6457(4) 0.0439(13) Uani 1 1 d . . . . .
O1 O 0.1444(5) 0.6543(4) 0.1134(4) 0.0473(15) Uani 0.65 1 d . . P A 1
C23 C 0.1385(4) 0.2265(4) 0.7495(3) 0.0386(11) Uani 1 1 d . . . . .
C24 C 0.4757(4) 0.5774(4) 0.2724(3) 0.0399(12) Uani 1 1 d . . . . .
C25 C 0.5529(4) 0.6440(5) 0.2820(4) 0.0509(14) Uani 1 1 d . . . . .
H25 H 0.6023 0.6278 0.2612 0.061 Uiso 1 1 calc R . . . .
F11 F -0.0761(5) 0.0428(6) 0.8014(7) 0.153(4) Uani 1 1 d . . . . .
C26 C -0.0188(5) 0.2991(5) 0.3307(5) 0.0580(17) Uani 1 1 d . . . . .
H26 H -0.0781 0.3079 0.3389 0.070 Uiso 1 1 calc R . . . .
C27 C 0.0462(4) 0.1962(4) 0.7474(4) 0.0450(13) Uani 1 1 d . . . . .
H27 H -0.0041 0.2274 0.7379 0.054 Uiso 1 1 calc R . . . .
C28 C 0.2435(4) -0.0555(4) 0.7104(3) 0.0353(11) Uani 1 1 d . . . . .
C29 C 0.4875(5) 0.7611(4) 0.3542(4) 0.0512(14) Uani 1 1 d . . . . .
H29 H 0.4928 0.8222 0.3809 0.061 Uiso 1 1 calc R . . . .
C30 C 0.4404(5) 0.1784(4) 0.8528(4) 0.0478(14) Uani 1 1 d . . . . .
H30 H 0.4061 0.2124 0.8823 0.057 Uiso 1 1 calc R . . . .
C31 C 0.4079(4) 0.6978(4) 0.3474(3) 0.0390(11) Uani 1 1 d . . . . .
C32 C 0.2178(4) 0.4160(4) 0.0908(3) 0.0426(13) Uani 1 1 d . U . . .
C33 C 0.4501(4) 0.0435(4) 0.7559(4) 0.0452(13) Uani 1 1 d . . . . .
H33 H 0.4228 -0.0153 0.7183 0.054 Uiso 1 1 calc R . . . .
C34 C 0.0294(4) 0.1175(5) 0.7598(5) 0.0531(16) Uani 1 1 d . . . . .
C35 C 0.5561(5) 0.7321(5) 0.3215(5) 0.0595(17) Uani 1 1 d . . . . .
H35 H 0.6080 0.7746 0.3264 0.071 Uiso 1 1 calc R . . . .
C36 C 0.0135(6) 0.2229(5) 0.3323(5) 0.0618(18) Uani 1 1 d . . . . .
H36 H -0.0234 0.1811 0.3427 0.074 Uiso 1 1 calc R . . . .
C37 C 0.0819(5) 0.5912(4) 0.1096(3) 0.0464(14) Uani 1 1 d . . . . .
H37 H 0.1259 0.6365 0.1091 0.056 Uiso 0.35 1 calc R . P A 2
F12 F 0.0590(7) -0.2232(6) 0.4280(3) 0.155(4) Uani 1 1 d . U . . .
C38 C 0.2382(5) -0.0649(4) 0.9440(4) 0.0487(14) Uani 1 1 d . . . . .
C39 C 0.1758(4) -0.0655(4) 0.6357(4) 0.0435(13) Uani 1 1 d . . . . .
H39 H 0.1482 -0.0173 0.6308 0.052 Uiso 1 1 calc R . . . .
C40 C -0.0529(5) 0.4532(6) 0.1076(4) 0.0581(18) Uani 1 1 d . . . . .
H40 H -0.0976 0.4076 0.1071 0.070 Uiso 0.65 1 calc R . P B 1
C41 C 0.3102(5) -0.0109(4) 1.0186(4) 0.0489(14) Uani 1 1 d . . . . .
H41 H 0.3159 -0.0215 1.0655 0.059 Uiso 1 1 calc R . . . .
C42 C 0.1881(5) -0.2183(4) 0.5716(4) 0.0521(15) Uani 1 1 d . . . . .
H42 H 0.1701 -0.2714 0.5259 0.063 Uiso 1 1 calc R . . . .
C43 C 0.2697(5) 0.4239(5) 0.5099(4) 0.0510(14) Uani 1 1 d . . . . .
C44 C 0.5073(5) 0.4369(5) 0.2976(4) 0.0584(17) Uani 1 1 d . . . . .
H44A H 0.5731 0.4691 0.3355 0.088 Uiso 1 1 calc GR . . . .
H44B H 0.5080 0.3750 0.2712 0.088 Uiso 1 1 calc GR . . . .
H44C H 0.4618 0.4410 0.3263 0.088 Uiso 1 1 calc GR . . . .
C45 C 0.1476(5) -0.1454(5) 0.5676(4) 0.0514(15) Uani 1 1 d . . . . .
F13 F -0.1403(6) 0.1195(8) 0.7277(12) 0.108(7) Uani 0.68(2) 1 d . . P C 2
C46 C -0.0196(6) 0.5909(5) 0.0898(4) 0.060(2) Uani 1 1 d . . . . .
H46 H -0.0430 0.6378 0.0775 0.072 Uiso 1 1 calc R . . . .
C47 C 0.0361(5) 0.3637(4) 0.3170(4) 0.0479(14) Uani 1 1 d . . . . .
O2 O 0.0841(5) 0.1967(5) 0.0363(5) 0.0569(17) Uani 0.65 1 d . . P D 1
F14 F 0.5911(7) 0.3228(5) 0.9971(4) 0.142(3) Uani 1 1 d . . . . .
C48 C 0.1614(5) 0.3111(5) 0.7369(4) 0.0514(15) Uani 1 1 d . . . . .
C49 C 0.3067(5) -0.2852(4) 0.6525(4) 0.0533(15) Uani 1 1 d . . . . .
C50 C 0.5347(6) 0.2175(5) 0.8635(5) 0.0621(18) Uani 1 1 d . . . . .
C51 C 0.2299(8) 0.3760(7) 0.5520(5) 0.085(3) Uani 1 1 d . . . . .
H51A H 0.1669 0.3363 0.5153 0.127 Uiso 1 1 calc GR . . . .
H51B H 0.2209 0.4186 0.5982 0.127 Uiso 1 1 calc GR . . . .
H51C H 0.2759 0.3418 0.5702 0.127 Uiso 1 1 calc GR . . . .
C52 C 0.5890(6) 0.1711(5) 0.8204(5) 0.0657(19) Uani 1 1 d . . . . .
H52 H 0.6523 0.1981 0.8268 0.079 Uiso 1 1 calc R . . . .
C53 C 0.4527(5) 0.1233(5) 1.0989(4) 0.0560(16) Uani 1 1 d . . . . .
C54 C 0.0991(6) 0.2077(5) 0.3188(6) 0.069(2) Uani 1 1 d . . . . .
H54 H 0.1184 0.1544 0.3181 0.083 Uiso 1 1 calc R . . . .
F15 F 0.6896(6) 0.0261(7) 0.7714(6) 0.175(4) Uani 1 1 d . . . . .
C55 C 0.5360(5) 0.4581(5) 0.1779(5) 0.0643(19) Uani 1 1 d . . . . .
H55A H 0.5144 0.4836 0.1377 0.096 Uiso 1 1 calc GR . . . .
H55B H 0.5270 0.3944 0.1512 0.096 Uiso 1 1 calc GR . . . .
H55C H 0.6053 0.4841 0.2103 0.096 Uiso 1 1 calc GR . . . .
C56 C 0.5456(5) 0.0837(5) 0.7678(5) 0.0573(17) Uani 1 1 d . . . . .
C57 C -0.0851(5) 0.5233(6) 0.0880(4) 0.064(2) Uani 1 1 d . . . . .
H57 H -0.1526 0.5243 0.0733 0.077 Uiso 1 1 calc R . . . .
C58 C 0.2399(6) 0.7357(6) 0.3209(5) 0.068(2) Uani 1 1 d . . . . .
H58A H 0.2601 0.7829 0.3051 0.102 Uiso 1 1 calc GR . . . .
H58B H 0.1895 0.7499 0.3437 0.102 Uiso 1 1 calc GR . . . .
H58C H 0.2137 0.6803 0.2739 0.102 Uiso 1 1 calc GR . . . .
C59 C 0.1585(6) 0.2703(5) 0.3059(5) 0.0642(19) Uani 1 1 d . . . . .
F16 F 0.0775(6) -0.1534(7) 0.8922(6) 0.184(5) Uani 1 1 d . . . . .
C60 C 0.2720(6) 0.3966(8) 0.0399(4) 0.072(3) Uani 1 1 d . U . . .
H60 H 0.3169 0.4423 0.0408 0.087 Uiso 0.65 1 calc R . P E 1
C61 C 0.3716(6) 0.8132(5) 0.4610(5) 0.0612(17) Uani 1 1 d . . . . .
H61A H 0.4273 0.8054 0.5003 0.092 Uiso 1 1 calc GR . . . .
H61B H 0.3209 0.8270 0.4836 0.092 Uiso 1 1 calc GR . . . .
H61C H 0.3932 0.8615 0.4470 0.092 Uiso 1 1 calc GR . . . .
F17 F -0.1126(6) -0.0044(7) 0.6746(9) 0.155(5) Uani 0.75 1 d . U P C 2
F18 F -0.0190(19) -0.200(6) 0.482(2) 0.16(3) Uani 0.43(6) 1 d . . P F 2
F19 F 0.6597(8) 0.3488(5) 0.9189(6) 0.194(5) Uani 1 1 d . . . . .
C62 C 0.0024(5) 0.4515(5) 0.3179(5) 0.0582(17) Uani 1 1 d . . . . .
H62 H 0.0214 0.4678 0.2775 0.070 Uiso 1 1 calc R . . . .
B1 B 0.2837(4) 0.0396(4) 0.7900(4) 0.0346(12) Uani 1 1 d . . . . .
F20 F 0.1620(7) -0.1395(6) 1.0057(4) 0.184(5) Uani 1 1 d . . . . .
C63 C 0.6026(6) 0.0308(6) 0.7207(7) 0.077(3) Uani 1 1 d . . . . .
C64 C 0.1409(7) 0.2590(5) 0.0373(5) 0.077(3) Uani 1 1 d . U . . .
H64 H 0.0978 0.2120 0.0365 0.092 Uiso 0.35 1 calc R . P D 2
F21 F 0.6265(8) 0.0613(6) 0.6758(7) 0.193(5) Uani 1 1 d . . . . .
C65 C 0.2593(8) 0.3105(9) -0.0114(5) 0.104(4) Uani 1 1 d . U . . .
H65 H 0.2952 0.2983 -0.0461 0.125 Uiso 1 1 calc R . . . .
C66 C 0.0702(8) -0.1511(8) 0.4888(5) 0.086(3) Uani 1 1 d . . . . .
C67 C 0.1964(10) 0.2425(8) -0.0136(5) 0.111(5) Uani 1 1 d . U . . .
H67 H 0.1897 0.1842 -0.0491 0.133 Uiso 1 1 calc R . . . .
F22 F 0.5196(8) 0.3668(4) 0.9103(6) 0.176(4) Uani 1 1 d . . . . .
C68 C 0.1670(8) -0.1423(6) 0.9394(5) 0.079(3) Uani 1 1 d . . . . .
C69 C -0.1102(6) 0.4410(7) 0.2937(8) 0.092(3) Uani 1 1 d . . . . .
H69A H -0.1431 0.3868 0.2462 0.138 Uiso 1 1 calc GR . . . .
H69B H -0.1291 0.4915 0.2817 0.138 Uiso 1 1 calc GR . . . .
H69C H -0.1295 0.4381 0.3378 0.138 Uiso 1 1 calc GR . . . .
C70 C 0.0566(7) 0.5262(5) 0.3995(6) 0.080(2) Uani 1 1 d . . . . .
H70A H 0.0421 0.5109 0.4409 0.119 Uiso 1 1 calc GR . . . .
H70B H 0.0354 0.5804 0.3991 0.119 Uiso 1 1 calc GR . . . .
H70C H 0.1272 0.5350 0.4108 0.119 Uiso 1 1 calc GR . . . .
F23 F 0.063(5) -0.0809(13) 0.478(2) 0.18(2) Uani 0.49(5) 1 d . U P F 2
C71 C 0.2544(8) 0.2523(6) 0.2923(10) 0.119(5) Uani 1 1 d . . . . .
H71 H 0.2896 0.3070 0.2925 0.143 Uiso 1 1 calc R . . . .
O2A O 0.3245(12) 0.4418(10) 0.0378(8) 0.055(3) Uani 0.35 1 d . . P G 2
O1A O -0.1118(8) 0.4098(9) 0.1231(8) 0.051(3) Uani 0.35 1 d . . P H 2
C72 C 0.5813(8) 0.3111(6) 0.9238(7) 0.090(3) Uani 1 1 d . . . . .
C73 C -0.0724(7) 0.0786(8) 0.7530(11) 0.130(6) Uani 1 1 d . . . . .
F24 F 0.1841(11) -0.2167(5) 0.9054(10) 0.240(7) Uani 1 1 d . . . . .
Cl2 Cl 0.3424(10) 1.0322(6) 0.5631(6) 0.101(3) Uani 0.25 1 d . U P . .
C74 C 0.1083(9) 0.7246(7) 0.0905(8) 0.073(4) Uani 0.65 1 d . . P . .
H74A H 0.0827 0.7045 0.0321 0.109 Uiso 0.65 1 calc GR . P A .
H74B H 0.1619 0.7764 0.1132 0.109 Uiso 0.65 1 calc GR . P A .
H74C H 0.0561 0.7400 0.1109 0.109 Uiso 0.65 1 calc GR . P A .
C75 C 0.3246(8) 0.2292(8) 0.3614(8) 0.141(6) Uani 1 1 d . . . . .
H75A H 0.3265 0.2696 0.4133 0.211 Uiso 1 1 calc GR . . . .
H75B H 0.3906 0.2352 0.3596 0.211 Uiso 1 1 calc GR . . . .
H75C H 0.3000 0.1686 0.3537 0.211 Uiso 1 1 calc GR . . . .
C76 C 0.2341(11) 0.1797(12) 0.2129(8) 0.153(7) Uani 1 1 d . . . . .
H76A H 0.2004 0.1249 0.2114 0.230 Uiso 1 1 calc GR . . . .
H76B H 0.2960 0.1717 0.2051 0.230 Uiso 1 1 calc GR . . . .
H76C H 0.1928 0.1949 0.1702 0.230 Uiso 1 1 calc GR . . . .
C77 C 0.0847(12) 0.1061(8) -0.0115(10) 0.092(5) Uani 0.65 1 d . . P D 1
H77A H 0.0565 0.0952 -0.0685 0.138 Uiso 0.65 1 calc GR . P D 1
H77B H 0.0459 0.0647 0.0004 0.138 Uiso 0.65 1 calc GR . P D 1
H77C H 0.1521 0.0981 0.0017 0.138 Uiso 0.65 1 calc GR . P D 1
C78 C 0.3817(16) 0.4175(16) -0.0156(13) 0.064(5) Uani 0.35 1 d . . P G 2
H78A H 0.3369 0.3917 -0.0714 0.096 Uiso 0.35 1 calc GR . P G 2
H78B H 0.4188 0.3747 -0.0035 0.096 Uiso 0.35 1 calc GR . P G 2
H78C H 0.4270 0.4702 -0.0070 0.096 Uiso 0.35 1 calc GR . P G 2
C79 C -0.2143(14) 0.4172(18) 0.1006(17) 0.075(7) Uani 0.35 1 d . . P H 2
H79A H -0.2431 0.3997 0.0426 0.112 Uiso 0.35 1 calc GR . P H 2
H79B H -0.2177 0.4782 0.1273 0.112 Uiso 0.35 1 calc GR . P H 2
H79C H -0.2505 0.3787 0.1169 0.112 Uiso 0.35 1 calc GR . P H 2
Cl1 Cl 0.2096(11) 1.1227(10) 0.4978(12) 0.145(6) Uani 0.25 1 d . U P . .
C80 C 0.287(5) 1.066(6) 0.474(4) 0.25(6) Uani 0.25 1 d . . P . .
H80A H 0.3385 1.1024 0.4674 0.299 Uiso 0.25 1 calc R . P . .
H80B H 0.2540 1.0138 0.4243 0.299 Uiso 0.25 1 calc R . P . .
F25 F -0.103(2) 0.1622(13) 0.814(3) 0.111(13) Uani 0.32(2) 1 d . . P C 1
F26 F -0.139(2) 0.074(3) 0.710(3) 0.155(5) Uani 0.25 1 d . U P C 1
F27 F -0.004(2) -0.123(3) 0.4966(8) 0.123(14) Uani 0.57(6) 1 d . . P F 1
F28 F 0.1162(16) -0.108(3) 0.4532(13) 0.125(10) Uani 0.51(5) 1 d . U P F 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 Pd1 N2 78.83(17) . . ?
N3 Pd1 N2 94.52(19) . . ?
N3 Pd1 N1 173.3(2) . . ?
N3 Pd1 C11 90.1(2) . . ?
C11 Pd1 N2 175.4(2) . . ?
C11 Pd1 N1 96.6(2) . . ?
C1 N2 Pd1 112.4(4) . . ?
C1 N2 C6 123.1(5) . . ?
C6 N2 Pd1 124.5(3) . . ?
C3 N1 Pd1 114.1(3) . . ?
C3 N1 C16 120.9(4) . . ?
C16 N1 Pd1 124.9(3) . . ?
N2 C1 C3 117.3(5) . . ?
N2 C1 C7 130.7(5) . . ?
C3 C1 C7 112.0(4) . . ?
C43 N3 Pd1 164.8(5) . . ?
C5 C2 C18 115.3(5) . . ?
C5 C2 B1 125.1(5) . . ?
C18 C2 B1 119.3(5) . . ?
N1 C3 C1 117.2(4) . . ?
N1 C3 C10 130.3(5) . . ?
C1 C3 C10 112.4(4) . . ?
C14 C4 H4 118.9 . . ?
C15 C4 H4 118.9 . . ?
C15 C4 C14 122.2(5) . . ?
C2 C5 H5 119.0 . . ?
C2 C5 C23 121.9(5) . . ?
C23 C5 H5 119.0 . . ?
C47 C6 N2 120.1(5) . . ?
C59 C6 N2 117.7(5) . . ?
C59 C6 C47 121.7(5) . . ?
C1 C7 H7 113.6 . . ?
C1 C7 C13 103.5(4) . . ?
C1 C7 C17 105.1(5) . . ?
C13 C7 H7 113.6 . . ?
C17 C7 H7 113.6 . . ?
C17 C7 C13 106.6(4) . . ?
C30 C8 C33 114.4(5) . . ?
C30 C8 B1 123.5(5) . . ?
C33 C8 B1 122.0(5) . . ?
C22 C9 H9 119.4 . . ?
C22 C9 C28 121.2(5) . . ?
C28 C9 H9 119.4 . . ?
C3 C10 H10 113.5 . . ?
C3 C10 C12 104.4(4) . . ?
C3 C10 C32 105.1(4) . . ?
C12 C10 H10 113.5 . . ?
C32 C10 H10 113.5 . . ?
C32 C10 C12 106.1(4) . . ?
Pd1 C11 H11A 109.5 . . ?
Pd1 C11 H11B 109.5 . . ?
Pd1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C10 114.0(4) . . ?
C13 C12 C37 120.3(5) . . ?
C37 C12 C10 125.6(5) . . ?
C12 C13 C7 114.2(4) . . ?
C12 C13 C40 121.3(5) . . ?
C40 C13 C7 124.4(6) . . ?
C4 C14 C19 115.7(5) . . ?
C4 C14 B1 122.6(5) . . ?
C19 C14 B1 121.8(5) . . ?
C4 C15 C53 117.3(6) . . ?
C41 C15 C4 121.7(6) . . ?
C41 C15 C53 120.9(5) . . ?
C24 C16 N1 119.3(5) . . ?
C31 C16 N1 118.7(4) . . ?
C31 C16 C24 121.9(5) . . ?
C32 C17 C7 114.1(5) . . ?
C64 C17 C7 126.4(7) . . ?
C64 C17 C32 119.6(7) . . ?
C2 C18 H18 118.8 . . ?
C34 C18 C2 122.4(5) . . ?
C34 C18 H18 118.8 . . ?
C14 C19 H19 119.3 . . ?
C38 C19 C14 121.4(6) . . ?
C38 C19 H19 119.3 . . ?
C24 C20 H20 107.2 . . ?
C24 C20 C44 111.7(5) . . ?
C24 C20 C55 113.3(5) . . ?
C44 C20 H20 107.2 . . ?
C44 C20 C55 109.8(5) . . ?
C55 C20 H20 107.2 . . ?
C31 C21 H21 107.7 . . ?
C31 C21 C61 112.1(5) . . ?
C58 C21 H21 107.7 . . ?
C58 C21 C31 110.6(5) . . ?
C58 C21 C61 110.8(5) . . ?
C61 C21 H21 107.7 . . ?
C9 C22 C49 118.5(5) . . ?
C42 C22 C9 121.4(6) . . ?
C42 C22 C49 120.1(6) . . ?
C37 O1 C74 118.6(7) . . ?
C5 C23 C48 118.0(5) . . ?
C27 C23 C5 121.4(5) . . ?
C27 C23 C48 120.6(5) . . ?
C16 C24 C20 121.2(5) . . ?
C25 C24 C16 117.1(5) . . ?
C25 C24 C20 121.7(5) . . ?
C24 C25 H25 119.7 . . ?
C35 C25 C24 120.5(6) . . ?
C35 C25 H25 119.7 . . ?
C36 C26 H26 119.6 . . ?
C36 C26 C47 120.8(6) . . ?
C47 C26 H26 119.6 . . ?
C23 C27 H27 121.0 . . ?
C23 C27 C34 118.0(5) . . ?
C34 C27 H27 121.0 . . ?
C9 C28 B1 120.0(5) . . ?
C39 C28 C9 116.4(5) . . ?
C39 C28 B1 123.4(5) . . ?
C31 C29 H29 120.3 . . ?
C35 C29 H29 120.3 . . ?
C35 C29 C31 119.4(6) . . ?
C8 C30 H30 118.5 . . ?
C50 C30 C8 122.9(6) . . ?
C50 C30 H30 118.5 . . ?
C16 C31 C21 120.3(5) . . ?
C16 C31 C29 117.8(5) . . ?
C29 C31 C21 121.8(5) . . ?
C17 C32 C10 114.2(5) . . ?
C60 C32 C10 126.2(7) . . ?
C60 C32 C17 119.7(7) . . ?
C8 C33 H33 119.0 . . ?
C56 C33 C8 121.9(6) . . ?
C56 C33 H33 119.0 . . ?
C18 C34 C27 121.0(6) . . ?
C18 C34 C73 119.1(6) . . ?
C27 C34 C73 119.9(5) . . ?
C25 C35 C29 123.3(6) . . ?
C25 C35 H35 118.3 . . ?
C29 C35 H35 118.3 . . ?
C26 C36 H36 119.7 . . ?
C54 C36 C26 120.7(6) . . ?
C54 C36 H36 119.7 . . ?
C12 C37 H37 121.1 . . ?
C12 C37 C46 117.8(6) . . ?
O1 C37 C12 119.6(6) . . ?
O1 C37 C46 122.5(6) . . ?
C46 C37 H37 121.1 . . ?
C19 C38 C68 119.2(6) . . ?
C41 C38 C19 122.0(6) . . ?
C41 C38 C68 118.8(6) . . ?
C28 C39 H39 118.9 . . ?
C28 C39 C45 122.2(5) . . ?
C45 C39 H39 118.9 . . ?
C13 C40 H40 121.0 . . ?
C57 C40 C13 118.0(7) . . ?
C57 C40 H40 121.0 . . ?
O1A C40 C13 125.0(8) . . ?
O1A C40 C57 114.8(8) . . ?
C15 C41 C38 117.0(5) . . ?
C15 C41 H41 121.5 . . ?
C38 C41 H41 121.5 . . ?
C22 C42 H42 121.1 . . ?
C45 C42 C22 117.8(6) . . ?
C45 C42 H42 121.1 . . ?
N3 C43 C51 179.3(8) . . ?
C20 C44 H44A 109.5 . . ?
C20 C44 H44B 109.5 . . ?
C20 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39 C45 C66 118.5(6) . . ?
C42 C45 C39 120.9(6) . . ?
C42 C45 C66 120.6(7) . . ?
C37 C46 H46 119.3 . . ?
C57 C46 C37 121.5(6) . . ?
C57 C46 H46 119.3 . . ?
C6 C47 C62 120.8(5) . . ?
C26 C47 C6 117.7(6) . . ?
C26 C47 C62 121.4(6) . . ?
C64 O2 C77 118.4(10) . . ?
F1 C48 F2 106.8(5) . . ?
F1 C48 F6 105.5(6) . . ?
F1 C48 C23 112.3(5) . . ?
F2 C48 F6 106.1(5) . . ?
F2 C48 C23 113.2(5) . . ?
F6 C48 C23 112.4(5) . . ?
F3 C49 F8 106.1(6) . . ?
F3 C49 F9 105.1(6) . . ?
F3 C49 C22 113.1(5) . . ?
F8 C49 F9 107.6(6) . . ?
F8 C49 C22 113.0(6) . . ?
F9 C49 C22 111.4(6) . . ?
C30 C50 C52 121.4(7) . . ?
C30 C50 C72 119.8(8) . . ?
C52 C50 C72 118.8(7) . . ?
C43 C51 H51A 109.5 . . ?
C43 C51 H51B 109.5 . . ?
C43 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52 121.3 . . ?
C56 C52 C50 117.4(7) . . ?
C56 C52 H52 121.3 . . ?
F4 C53 F5 106.2(7) . . ?
F4 C53 F7 105.1(6) . . ?
F4 C53 C15 112.5(5) . . ?
F5 C53 F7 105.9(6) . . ?
F5 C53 C15 113.2(6) . . ?
F7 C53 C15 113.2(6) . . ?
C36 C54 H54 119.3 . . ?
C36 C54 C59 121.5(6) . . ?
C59 C54 H54 119.3 . . ?
C20 C55 H55A 109.5 . . ?
C20 C55 H55B 109.5 . . ?
C20 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C33 C56 C63 119.1(7) . . ?
C52 C56 C33 121.9(6) . . ?
C52 C56 C63 119.0(7) . . ?
C40 C57 H57 119.5 . . ?
C46 C57 C40 121.1(6) . . ?
C46 C57 H57 119.5 . . ?
C21 C58 H58A 109.5 . . ?
C21 C58 H58B 109.5 . . ?
C21 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C6 C59 C54 117.5(6) . . ?
C6 C59 C71 122.1(6) . . ?
C54 C59 C71 120.4(6) . . ?
C32 C60 H60 120.1 . . ?
C65 C60 C32 119.7(11) . . ?
C65 C60 H60 120.1 . . ?
O2A C60 C32 125.8(12) . . ?
O2A C60 C65 114.5(11) . . ?
C21 C61 H61A 109.5 . . ?
C21 C61 H61B 109.5 . . ?
C21 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C66 F18 F12 47.4(14) . . ?
C47 C62 H62 107.4 . . ?
C69 C62 C47 112.7(6) . . ?
C69 C62 H62 107.4 . . ?
C70 C62 C47 110.4(6) . . ?
C70 C62 H62 107.4 . . ?
C70 C62 C69 111.3(7) . . ?
C2 B1 C14 108.2(4) . . ?
C8 B1 C2 111.9(4) . . ?
C8 B1 C14 109.0(4) . . ?
C8 B1 C28 109.6(4) . . ?
C28 B1 C2 108.2(4) . . ?
C28 B1 C14 110.0(4) . . ?
F10 C63 F15 98.8(8) . . ?
F10 C63 C56 115.0(6) . . ?
F15 C63 C56 111.0(9) . . ?
F21 C63 F10 110.2(11) . . ?
F21 C63 F15 104.4(8) . . ?
F21 C63 C56 115.7(7) . . ?
C17 C64 H64 120.6 . . ?
C17 C64 C67 118.8(10) . . ?
O2 C64 C17 120.6(9) . . ?
O2 C64 C67 120.5(9) . . ?
C67 C64 H64 120.6 . . ?
C60 C65 H65 119.0 . . ?
C67 C65 C60 121.9(10) . . ?
C67 C65 H65 119.0 . . ?
F12 C66 C45 113.0(8) . . ?
F12 C66 F18 80(3) . . ?
F12 C66 F28 86.0(18) . . ?
F18 C66 C45 106.4(14) . . ?
F23 C66 F12 119(2) . . ?
F23 C66 C45 117.6(12) . . ?
F23 C66 F18 114(5) . . ?
F27 C66 F12 119.2(17) . . ?
F27 C66 C45 114.6(9) . . ?
F27 C66 F28 112(3) . . ?
F28 C66 C45 108.2(11) . . ?
C64 C67 H67 119.9 . . ?
C65 C67 C64 120.3(8) . . ?
C65 C67 H67 119.9 . . ?
F16 C68 C38 113.6(7) . . ?
F20 C68 C38 115.9(7) . . ?
F20 C68 F16 106.0(10) . . ?
F24 C68 C38 113.0(9) . . ?
F24 C68 F16 99.6(11) . . ?
F24 C68 F20 107.2(10) . . ?
C62 C69 H69A 109.5 . . ?
C62 C69 H69B 109.5 . . ?
C62 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C62 C70 H70A 109.5 . . ?
C62 C70 H70B 109.5 . . ?
C62 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C59 C71 H71 107.9 . . ?
C59 C71 C75 112.1(10) . . ?
C75 C71 H71 107.9 . . ?
C76 C71 C59 111.5(11) . . ?
C76 C71 H71 107.9 . . ?
C76 C71 C75 109.5(7) . . ?
C60 O2A C78 123.7(16) . . ?
C40 O1A C79 119.9(14) . . ?
F14 C72 C50 114.4(8) . . ?
F14 C72 F19 112.5(10) . . ?
F14 C72 F22 100.4(10) . . ?
F19 C72 C50 115.9(9) . . ?
F19 C72 F22 101.1(10) . . ?
F22 C72 C50 110.4(9) . . ?
F11 C73 C34 116.2(9) . . ?
F11 C73 F13 121.7(11) . . ?
F11 C73 F17 98.8(9) . . ?
F11 C73 F25 84.7(15) . . ?
C34 C73 F17 105.8(11) . . ?
C34 C73 F25 104.2(11) . . ?
F13 C73 C34 114.3(7) . . ?
F13 C73 F17 93.9(14) . . ?
F26 C73 F11 116(2) . . ?
F26 C73 C34 127(3) . . ?
F26 C73 F25 85(3) . . ?
O1 C74 H74A 109.5 . . ?
O1 C74 H74B 109.5 . . ?
O1 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C71 C75 H75A 109.5 . . ?
C71 C75 H75B 109.5 . . ?
C71 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O2 C77 H77A 109.5 . . ?
O2 C77 H77B 109.5 . . ?
O2 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O2A C78 H78A 109.5 . . ?
O2A C78 H78B 109.5 . . ?
O2A C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O1A C79 H79A 109.5 . . ?
O1A C79 H79B 109.5 . . ?
O1A C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
Cl2 C80 H80A 110.8 . . ?
Cl2 C80 H80B 110.8 . . ?
Cl1 C80 Cl2 105(4) . . ?
Cl1 C80 H80A 110.8 . . ?
Cl1 C80 H80B 110.8 . . ?
H80A C80 H80B 108.8 . . ?
C66 F28 F12 45.1(11) . . ?
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 N2 2.141(4) . ?
Pd1 N1 2.058(4) . ?
Pd1 N3 2.002(5) . ?
Pd1 C11 2.037(6) . ?
F1 C48 1.322(8) . ?
F2 C48 1.344(7) . ?
N2 C1 1.271(7) . ?
N2 C6 1.436(6) . ?
F3 C49 1.318(8) . ?
N1 C3 1.297(7) . ?
N1 C16 1.431(7) . ?
F4 C53 1.319(8) . ?
F5 C53 1.321(8) . ?
F6 C48 1.346(8) . ?
C1 C3 1.491(7) . ?
C1 C7 1.515(8) . ?
N3 C43 1.121(8) . ?
F7 C53 1.336(8) . ?
F8 C49 1.326(8) . ?
F9 C49 1.339(8) . ?
C2 C5 1.395(7) . ?
C2 C18 1.400(8) . ?
C2 B1 1.647(7) . ?
C3 C10 1.506(7) . ?
C4 H4 0.9300 . ?
C4 C14 1.395(8) . ?
C4 C15 1.389(8) . ?
C5 H5 0.9300 . ?
C5 C23 1.400(7) . ?
C6 C47 1.410(8) . ?
C6 C59 1.389(8) . ?
C7 H7 0.9800 . ?
C7 C13 1.530(7) . ?
C7 C17 1.525(9) . ?
C8 C30 1.409(9) . ?
C8 C33 1.413(8) . ?
C8 B1 1.634(8) . ?
C9 H9 0.9300 . ?
C9 C22 1.390(8) . ?
C9 C28 1.405(7) . ?
C10 H10 0.9800 . ?
C10 C12 1.542(7) . ?
C10 C32 1.510(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.381(8) . ?
C12 C37 1.394(7) . ?
C13 C40 1.389(8) . ?
C14 C19 1.402(8) . ?
C14 B1 1.663(8) . ?
C15 C41 1.376(9) . ?
C15 C53 1.504(9) . ?
C16 C24 1.414(7) . ?
C16 C31 1.409(7) . ?
C17 C32 1.393(9) . ?
C17 C64 1.393(9) . ?
C18 H18 0.9300 . ?
C18 C34 1.385(7) . ?
F10 C63 1.296(11) . ?
C19 H19 0.9300 . ?
C19 C38 1.394(8) . ?
C20 H20 0.9800 . ?
C20 C24 1.525(8) . ?
C20 C44 1.534(8) . ?
C20 C55 1.543(8) . ?
C21 H21 0.9800 . ?
C21 C31 1.525(8) . ?
C21 C58 1.515(9) . ?
C21 C61 1.539(9) . ?
C22 C42 1.381(9) . ?
C22 C49 1.507(8) . ?
O1 C37 1.268(9) . ?
O1 C74 1.435(10) . ?
C23 C27 1.359(8) . ?
C23 C48 1.494(8) . ?
C24 C25 1.401(8) . ?
C25 H25 0.9300 . ?
C25 C35 1.357(10) . ?
F11 C73 1.239(13) . ?
C26 H26 0.9300 . ?
C26 C36 1.367(10) . ?
C26 C47 1.394(8) . ?
C27 H27 0.9300 . ?
C27 C34 1.385(8) . ?
C28 C39 1.379(8) . ?
C28 B1 1.638(8) . ?
C29 H29 0.9300 . ?
C29 C31 1.412(8) . ?
C29 C35 1.357(10) . ?
C30 H30 0.9300 . ?
C30 C50 1.371(10) . ?
C32 C60 1.384(9) . ?
C33 H33 0.9300 . ?
C33 C56 1.386(9) . ?
C34 C73 1.494(11) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C36 C54 1.363(11) . ?
C37 H37 0.9300 . ?
C37 C46 1.395(10) . ?
F12 C66 1.281(11) . ?
C38 C41 1.380(9) . ?
C38 C68 1.506(10) . ?
C39 H39 0.9300 . ?
C39 C45 1.391(9) . ?
C40 H40 0.9300 . ?
C40 C57 1.385(10) . ?
C40 O1A 1.216(14) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C42 C45 1.380(9) . ?
C43 C51 1.468(9) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C66 1.517(10) . ?
F13 C73 1.292(10) . ?
C46 H46 0.9300 . ?
C46 C57 1.363(11) . ?
C47 C62 1.543(9) . ?
O2 C64 1.231(12) . ?
O2 C77 1.442(13) . ?
F14 C72 1.277(12) . ?
C50 C52 1.383(11) . ?
C50 C72 1.489(11) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52 0.9300 . ?
C52 C56 1.373(11) . ?
C54 H54 0.9300 . ?
C54 C59 1.397(10) . ?
F15 C63 1.347(12) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 C63 1.500(10) . ?
C57 H57 0.9300 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 C71 1.519(12) . ?
F16 C68 1.277(12) . ?
C60 H60 0.9300 . ?
C60 C65 1.358(14) . ?
C60 O2A 1.024(17) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
F17 C73 1.52(2) . ?
F18 C66 1.39(3) . ?
F19 C72 1.278(11) . ?
C62 H62 0.9800 . ?
C62 C69 1.524(10) . ?
C62 C70 1.500(11) . ?
F20 C68 1.248(10) . ?
C63 F21 1.221(10) . ?
C64 H64 0.9300 . ?
C64 C67 1.397(16) . ?
C65 H65 0.9300 . ?
C65 C67 1.343(18) . ?
C66 F23 1.23(2) . ?
C66 F27 1.239(18) . ?
C66 F28 1.36(2) . ?
C67 H67 0.9300 . ?
F22 C72 1.356(14) . ?
C68 F24 1.247(13) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71 0.9800 . ?
C71 C75 1.557(18) . ?
C71 C76 1.471(18) . ?
O2A C78 1.46(2) . ?
O1A C79 1.44(2) . ?
C73 F25 1.64(3) . ?
C73 F26 1.03(4) . ?
Cl2 C80 1.89(10) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
Cl1 C80 1.58(6) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
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
Pd1 N2 C1 C3 0.4(5) . . . . ?
Pd1 N2 C1 C7 177.9(4) . . . . ?
Pd1 N2 C6 C47 97.9(6) . . . . ?
Pd1 N2 C6 C59 -74.7(7) . . . . ?
Pd1 N1 C3 C1 -4.3(5) . . . . ?
Pd1 N1 C3 C10 178.2(4) . . . . ?
Pd1 N1 C16 C24 101.2(5) . . . . ?
Pd1 N1 C16 C31 -73.4(5) . . . . ?
N2 C1 C3 N1 2.6(7) . . . . ?
N2 C1 C3 C10 -179.5(4) . . . . ?
N2 C1 C7 C13 124.3(6) . . . . ?
N2 C1 C7 C17 -124.0(6) . . . . ?
N2 C6 C47 C26 -174.1(6) . . . . ?
N2 C6 C47 C62 4.9(9) . . . . ?
N2 C6 C59 C54 175.2(7) . . . . ?
N2 C6 C59 C71 -6.9(13) . . . . ?
N1 C3 C10 C12 -128.2(5) . . . . ?
N1 C3 C10 C32 120.3(6) . . . . ?
N1 C16 C24 C20 -0.6(7) . . . . ?
N1 C16 C24 C25 -177.2(5) . . . . ?
N1 C16 C31 C21 -3.2(7) . . . . ?
N1 C16 C31 C29 177.7(5) . . . . ?
C1 N2 C6 C47 -83.0(7) . . . . ?
C1 N2 C6 C59 104.5(7) . . . . ?
C1 C3 C10 C12 54.2(5) . . . . ?
C1 C3 C10 C32 -57.3(5) . . . . ?
C1 C7 C13 C12 57.6(6) . . . . ?
C1 C7 C13 C40 -124.5(6) . . . . ?
C1 C7 C17 C32 -57.3(6) . . . . ?
C1 C7 C17 C64 123.5(6) . . . . ?
C2 C5 C23 C27 -2.0(9) . . . . ?
C2 C5 C23 C48 178.1(5) . . . . ?
C2 C18 C34 C27 -1.1(11) . . . . ?
C2 C18 C34 C73 176.5(10) . . . . ?
C3 N1 C16 C24 -78.8(6) . . . . ?
C3 N1 C16 C31 106.5(6) . . . . ?
C3 C1 C7 C13 -58.2(5) . . . . ?
C3 C1 C7 C17 53.5(5) . . . . ?
C3 C10 C12 C13 -57.1(6) . . . . ?
C3 C10 C12 C37 127.0(5) . . . . ?
C3 C10 C32 C17 55.8(6) . . . . ?
C3 C10 C32 C60 -124.0(6) . . . . ?
C4 C14 C19 C38 0.7(8) . . . . ?
C4 C14 B1 C2 -93.7(6) . . . . ?
C4 C14 B1 C8 28.1(6) . . . . ?
C4 C14 B1 C28 148.3(5) . . . . ?
C4 C15 C41 C38 -1.3(9) . . . . ?
C4 C15 C53 F4 67.8(8) . . . . ?
C4 C15 C53 F5 -52.6(8) . . . . ?
C4 C15 C53 F7 -173.2(6) . . . . ?
C5 C2 C18 C34 -0.6(9) . . . . ?
C5 C2 B1 C8 10.5(7) . . . . ?
C5 C2 B1 C14 130.5(5) . . . . ?
C5 C2 B1 C28 -110.3(6) . . . . ?
C5 C23 C27 C34 0.3(9) . . . . ?
C5 C23 C48 F1 60.4(7) . . . . ?
C5 C23 C48 F2 -178.5(5) . . . . ?
C5 C23 C48 F6 -58.3(7) . . . . ?
C6 N2 C1 C3 -178.8(4) . . . . ?
C6 N2 C1 C7 -1.3(8) . . . . ?
C6 C47 C62 C69 153.1(7) . . . . ?
C6 C47 C62 C70 -81.7(8) . . . . ?
C6 C59 C71 C75 128.8(9) . . . . ?
C6 C59 C71 C76 -108.0(10) . . . . ?
C7 C1 C3 N1 -175.3(4) . . . . ?
C7 C1 C3 C10 2.6(6) . . . . ?
C7 C13 C40 C57 -176.7(6) . . . . ?
C7 C13 C40 O1A 21.2(13) . . . . ?
C7 C17 C32 C10 1.8(7) . . . . ?
C7 C17 C32 C60 -178.4(5) . . . . ?
C7 C17 C64 O2 -2.4(10) . . . . ?
C7 C17 C64 C67 177.7(6) . . . . ?
C8 C30 C50 C52 1.1(11) . . . . ?
C8 C30 C50 C72 -177.7(7) . . . . ?
C8 C33 C56 C52 -2.1(10) . . . . ?
C8 C33 C56 C63 179.1(6) . . . . ?
C9 C22 C42 C45 0.1(10) . . . . ?
C9 C22 C49 F3 40.0(8) . . . . ?
C9 C22 C49 F8 160.5(6) . . . . ?
C9 C22 C49 F9 -78.2(8) . . . . ?
C9 C28 C39 C45 0.1(9) . . . . ?
C9 C28 B1 C2 -161.3(5) . . . . ?
C9 C28 B1 C8 76.4(6) . . . . ?
C9 C28 B1 C14 -43.4(6) . . . . ?
C10 C12 C13 C7 0.2(7) . . . . ?
C10 C12 C13 C40 -177.8(5) . . . . ?
C10 C12 C37 O1 -5.7(9) . . . . ?
C10 C12 C37 C46 177.7(5) . . . . ?
C10 C32 C60 C65 -179.8(6) . . . . ?
C10 C32 C60 O2A 2.3(16) . . . . ?
C12 C10 C32 C17 -54.5(6) . . . . ?
C12 C10 C32 C60 125.7(6) . . . . ?
C12 C13 C40 C57 1.1(9) . . . . ?
C12 C13 C40 O1A -161.0(10) . . . . ?
C12 C37 C46 C57 -2.0(9) . . . . ?
C13 C7 C17 C32 52.1(6) . . . . ?
C13 C7 C17 C64 -127.0(6) . . . . ?
C13 C12 C37 O1 178.7(6) . . . . ?
C13 C12 C37 C46 2.1(8) . . . . ?
C13 C40 C57 C46 -0.9(10) . . . . ?
C13 C40 O1A C79 178.4(15) . . . . ?
C14 C4 C15 C41 1.3(8) . . . . ?
C14 C4 C15 C53 -178.6(5) . . . . ?
C14 C19 C38 C41 -0.8(9) . . . . ?
C14 C19 C38 C68 179.9(7) . . . . ?
C15 C4 C14 C19 -0.9(7) . . . . ?
C15 C4 C14 B1 178.5(5) . . . . ?
C16 N1 C3 C1 175.8(4) . . . . ?
C16 N1 C3 C10 -1.7(8) . . . . ?
C16 C24 C25 C35 0.8(9) . . . . ?
C17 C7 C13 C12 -53.0(6) . . . . ?
C17 C7 C13 C40 124.9(6) . . . . ?
C17 C32 C60 C65 0.4(9) . . . . ?
C17 C32 C60 O2A -177.5(12) . . . . ?
C17 C64 C67 C65 0.8(12) . . . . ?
C18 C2 C5 C23 2.1(8) . . . . ?
C18 C2 B1 C8 -175.5(5) . . . . ?
C18 C2 B1 C14 -55.4(7) . . . . ?
C18 C2 B1 C28 63.7(6) . . . . ?
C18 C34 C73 F11 39.0(18) . . . . ?
C18 C34 C73 F13 -171.2(14) . . . . ?
C18 C34 C73 F17 -69.4(11) . . . . ?
C18 C34 C73 F25 130.1(15) . . . . ?
C18 C34 C73 F26 -136(4) . . . . ?
C19 C14 B1 C2 85.7(6) . . . . ?
C19 C14 B1 C8 -152.5(5) . . . . ?
C19 C14 B1 C28 -32.3(6) . . . . ?
C19 C38 C41 C15 1.1(9) . . . . ?
C19 C38 C68 F16 -40.5(13) . . . . ?
C19 C38 C68 F20 -163.7(10) . . . . ?
C19 C38 C68 F24 72.1(13) . . . . ?
C20 C24 C25 C35 -175.8(6) . . . . ?
C22 C9 C28 C39 1.1(8) . . . . ?
C22 C9 C28 B1 -174.8(5) . . . . ?
C22 C42 C45 C39 1.1(10) . . . . ?
C22 C42 C45 C66 -178.2(8) . . . . ?
O1 C37 C46 C57 -178.5(7) . . . . ?
C23 C27 C34 C18 1.2(11) . . . . ?
C23 C27 C34 C73 -176.3(10) . . . . ?
C24 C16 C31 C21 -177.7(5) . . . . ?
C24 C16 C31 C29 3.2(8) . . . . ?
C24 C25 C35 C29 0.6(11) . . . . ?
C26 C36 C54 C59 2.4(14) . . . . ?
C26 C47 C62 C69 -27.9(11) . . . . ?
C26 C47 C62 C70 97.3(8) . . . . ?
C27 C23 C48 F1 -119.5(6) . . . . ?
C27 C23 C48 F2 1.5(9) . . . . ?
C27 C23 C48 F6 121.7(6) . . . . ?
C27 C34 C73 F11 -143.5(11) . . . . ?
C27 C34 C73 F13 6(2) . . . . ?
C27 C34 C73 F17 108.1(8) . . . . ?
C27 C34 C73 F25 -52.4(19) . . . . ?
C27 C34 C73 F26 42(4) . . . . ?
C28 C9 C22 C42 -1.2(9) . . . . ?
C28 C9 C22 C49 175.7(5) . . . . ?
C28 C39 C45 C42 -1.2(10) . . . . ?
C28 C39 C45 C66 178.0(7) . . . . ?
C30 C8 C33 C56 1.5(8) . . . . ?
C30 C8 B1 C2 49.1(7) . . . . ?
C30 C8 B1 C14 -70.5(6) . . . . ?
C30 C8 B1 C28 169.1(5) . . . . ?
C30 C50 C52 C56 -1.5(11) . . . . ?
C30 C50 C72 F14 60.0(13) . . . . ?
C30 C50 C72 F19 -166.5(10) . . . . ?
C30 C50 C72 F22 -52.3(12) . . . . ?
C31 C16 C24 C20 173.9(5) . . . . ?
C31 C16 C24 C25 -2.8(8) . . . . ?
C31 C29 C35 C25 -0.1(11) . . . . ?
C32 C10 C12 C13 53.6(6) . . . . ?
C32 C10 C12 C37 -122.3(6) . . . . ?
C32 C17 C64 O2 178.5(7) . . . . ?
C32 C17 C64 C67 -1.4(9) . . . . ?
C32 C60 C65 C67 -1.1(13) . . . . ?
C32 C60 O2A C78 178.2(13) . . . . ?
C33 C8 C30 C50 -1.1(9) . . . . ?
C33 C8 B1 C2 -134.3(5) . . . . ?
C33 C8 B1 C14 106.1(6) . . . . ?
C33 C8 B1 C28 -14.4(7) . . . . ?
C33 C56 C63 F10 -11.2(12) . . . . ?
C33 C56 C63 F15 -122.3(9) . . . . ?
C33 C56 C63 F21 119.0(11) . . . . ?
C35 C29 C31 C16 -1.7(9) . . . . ?
C35 C29 C31 C21 179.2(6) . . . . ?
C36 C26 C47 C6 1.1(11) . . . . ?
C36 C26 C47 C62 -177.9(7) . . . . ?
C36 C54 C59 C6 -3.1(13) . . . . ?
C36 C54 C59 C71 179.0(10) . . . . ?
C37 C12 C13 C7 176.3(5) . . . . ?
C37 C12 C13 C40 -1.7(8) . . . . ?
C37 C46 C57 C40 1.4(10) . . . . ?
F12 F18 C66 C45 -111.1(11) . . . . ?
F12 F18 C66 F23 117(3) . . . . ?
C39 C28 B1 C2 23.1(7) . . . . ?
C39 C28 B1 C8 -99.1(6) . . . . ?
C39 C28 B1 C14 141.1(5) . . . . ?
C39 C45 C66 F12 171.9(10) . . . . ?
C39 C45 C66 F18 -103(4) . . . . ?
C39 C45 C66 F23 27(5) . . . . ?
C39 C45 C66 F27 -47(3) . . . . ?
C39 C45 C66 F28 78(2) . . . . ?
C41 C15 C53 F4 -112.1(7) . . . . ?
C41 C15 C53 F5 127.5(7) . . . . ?
C41 C15 C53 F7 6.9(9) . . . . ?
C41 C38 C68 F16 140.2(9) . . . . ?
C41 C38 C68 F20 17.0(14) . . . . ?
C41 C38 C68 F24 -107.2(12) . . . . ?
C42 C22 C49 F3 -143.1(6) . . . . ?
C42 C22 C49 F8 -22.5(9) . . . . ?
C42 C22 C49 F9 98.8(8) . . . . ?
C42 C45 C66 F12 -8.8(15) . . . . ?
C42 C45 C66 F18 77(4) . . . . ?
C42 C45 C66 F23 -154(5) . . . . ?
C42 C45 C66 F27 132(3) . . . . ?
C42 C45 C66 F28 -102(2) . . . . ?
C44 C20 C24 C16 -74.4(7) . . . . ?
C44 C20 C24 C25 102.2(7) . . . . ?
C45 C66 F28 F12 112.9(10) . . . . ?
C47 C6 C59 C54 2.8(12) . . . . ?
C47 C6 C59 C71 -179.3(9) . . . . ?
C47 C26 C36 C54 -1.4(13) . . . . ?
O2 C64 C67 C65 -179.1(9) . . . . ?
C48 C23 C27 C34 -179.8(6) . . . . ?
C49 C22 C42 C45 -176.7(6) . . . . ?
C50 C52 C56 C33 2.0(11) . . . . ?
C50 C52 C56 C63 -179.2(7) . . . . ?
C52 C50 C72 F14 -118.9(10) . . . . ?
C52 C50 C72 F19 14.6(15) . . . . ?
C52 C50 C72 F22 128.8(9) . . . . ?
C52 C56 C63 F10 170.0(9) . . . . ?
C52 C56 C63 F15 59.0(10) . . . . ?
C52 C56 C63 F21 -59.8(13) . . . . ?
C53 C15 C41 C38 178.6(6) . . . . ?
C54 C59 C71 C75 -53.4(14) . . . . ?
C54 C59 C71 C76 69.8(14) . . . . ?
C55 C20 C24 C16 160.9(5) . . . . ?
C55 C20 C24 C25 -22.6(8) . . . . ?
C57 C40 O1A C79 16(2) . . . . ?
C58 C21 C31 C16 -85.6(7) . . . . ?
C58 C21 C31 C29 93.4(7) . . . . ?
C59 C6 C47 C26 -1.9(10) . . . . ?
C59 C6 C47 C62 177.1(7) . . . . ?
C60 C65 C67 C64 0.5(14) . . . . ?
C61 C21 C31 C16 150.2(5) . . . . ?
C61 C21 C31 C29 -30.8(8) . . . . ?
B1 C2 C5 C23 176.3(5) . . . . ?
B1 C2 C18 C34 -175.2(6) . . . . ?
B1 C8 C30 C50 175.8(6) . . . . ?
B1 C8 C33 C56 -175.4(5) . . . . ?
B1 C14 C19 C38 -178.8(5) . . . . ?
B1 C28 C39 C45 175.8(6) . . . . ?
C64 C17 C32 C10 -179.0(5) . . . . ?
C64 C17 C32 C60 0.8(8) . . . . ?
C65 C60 O2A C78 0(2) . . . . ?
C68 C38 C41 C15 -179.6(7) . . . . ?
O2A C60 C65 C67 177.0(12) . . . . ?
O1A C40 C57 C46 162.9(9) . . . . ?
C72 C50 C52 C56 177.3(8) . . . . ?
C74 O1 C37 C12 178.9(8) . . . . ?
C74 O1 C37 C46 -4.7(11) . . . . ?
C77 O2 C64 C17 -172.9(9) . . . . ?
C77 O2 C64 C67 7.0(13) . . . . ?
F27 C66 F28 F12 -119.9(16) . . . . ?
