#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:23:24 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261517 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/95/1559573.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_1559573
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
'C43 H48 I2 N3 Pd, C32 H12 B F24, 0.5(C6 H14)'
_chemical_formula_sum            'C78 H67 B F24 I2 N3 Pd'
_chemical_formula_weight         1873.35
_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     dual
_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                98.154(2)
_cell_angle_beta                 96.070(2)
_cell_angle_gamma                99.498(2)
_cell_formula_units_Z            2
_cell_length_a                   13.0060(4)
_cell_length_b                   16.8630(5)
_cell_length_c                   19.2164(6)
_cell_measurement_reflns_used    11767
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.8920
_cell_measurement_theta_min      3.8000
_cell_volume                     4078.6(2)
_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    'ShelXT (Sheldrick, 2015)'
_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 0.986
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  29.00   1.00    1.90    --  -41.14  38.00 120.00   95
  2  ω    -74.00  24.00   1.00    1.90    --  -41.14  77.00-150.00   98
  3  ω   -115.00 -17.00   1.00    1.90    --  -41.14 -38.00 -60.00   98
  4  ω     49.00 118.00   1.00    7.65    --  107.79-125.00-120.00   69
  5  ω     39.00 131.00   1.00    7.65    --  107.79 -30.00 -60.00   92
  6  ω     82.00 178.00   1.00    7.65    --  107.79  45.00 -30.00   96
  7  ω    102.00 160.00   1.00    7.65    --  107.79 125.00-120.00   58
  8  ω     32.00 139.00   1.00    7.65    --  107.79 -77.00-120.00  107
  9  ω     39.00 118.00   1.00    7.65    --  107.79-125.00 120.00   79
 10  ω    103.00 165.00   1.00    7.65    --  107.79 125.00 -90.00   62
 11  ω     32.00 135.00   1.00    7.65    --  107.79 -15.00 150.00  103
;
_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      -0.0561516000
_diffrn_orient_matrix_UB_12      0.0738191000
_diffrn_orient_matrix_UB_13      0.0043169000
_diffrn_orient_matrix_UB_21      0.0187509000
_diffrn_orient_matrix_UB_22      0.0090358000
_diffrn_orient_matrix_UB_23      -0.0765424000
_diffrn_orient_matrix_UB_31      -0.1057138000
_diffrn_orient_matrix_UB_32      -0.0572828000
_diffrn_orient_matrix_UB_33      -0.0282575000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24442
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.319
_diffrn_reflns_theta_min         3.847
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.639
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44311
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       plate
_exptl_crystal_F_000             1858
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.488
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1028
_refine_ls_number_reflns         15742
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1097P)²+4.8869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1706
_refine_ls_wR_factor_ref         0.1843
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13387
_reflns_number_total             15742
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cy01617a2.cif
_cod_data_source_block           18121202
_cod_depositor_comments
'Adding full bibliography for 1559569--1559575.cif.'
_cod_database_code               1559573
_chemical_oxdiff_formula         'C H O N I Pd Cl B F'
_chemical_oxdiff_usercomment     C3b
_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 98.64
_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. Restrained distances
 F25-F23
 2.2 with sigma of 0.02
 C62-F25
 1.4 with sigma of 0.02
3. Rigid bond restraints
 F22, F25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(F25) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(F20) \\sim Ueq, Uanis(F26) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F22) = Uanis(F25)
Uanis(F20) = Uanis(F26)
5. Others
 Sof(F20)=1-FVAR(1)
 Sof(F26)=FVAR(1)
 Fixed Sof: C76(0.5) H76A(0.5) H76B(0.5) H76C(0.5) C77(0.5) H77A(0.5)
 H77B(0.5) C78(0.5) H78A(0.5) H78B(0.5) C79(0.5) H79A(0.5) H79B(0.5) C80(0.5)
 H80A(0.5) H80B(0.5) C81(0.5) H81A(0.5) H81B(0.5) H81C(0.5) F22(0.8) F25(0.2)
6.a Ternary CH refined with riding coordinates:
 C12(H12), C20(H20), C46(H46), C51(H51), C63(H63), C69(H69)
6.b Secondary CH2 refined with riding coordinates:
 C77(H77A,H77B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C10(H10), C11(H11), C13(H13), C14(H14), C18(H18), C21(H21), C25(H25),
 C28(H28), C31(H31), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40),
  C41(H41), C43(H43), C44(H44), C47(H47), C48(H48), C49(H49), C53(H53), C54(H54)
6.d Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,
 H59C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C71(H71A,H71B,H71C), C72(H72A,
 H72B,H72C), C73(H73A,H73B,H73C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C),
 C81(H81A,H81B,H81C)
;
_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 2.118
_oxdiff_exptl_absorpt_empirical_full_min 0.650
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
I1 I 0.20905(3) 1.19515(2) 0.44244(2) 0.03922(11) Uani 1 1 d . . . . .
Pd1 Pd -0.01487(3) 0.83124(2) 0.22393(2) 0.02935(11) Uani 1 1 d . . . . .
I2 I 0.54418(3) 0.86712(3) 0.25822(2) 0.05040(13) Uani 1 1 d . . . . .
N2 N 0.1421(3) 0.8185(2) 0.2652(2) 0.0262(8) Uani 1 1 d . . . . .
F1 F 0.6045(4) 0.7470(3) 1.0608(3) 0.0800(16) Uani 1 1 d . . . . .
F2 F 0.6706(4) 0.6318(3) 0.6318(3) 0.0698(12) Uani 1 1 d . . . . .
N1 N 0.0538(3) 0.9510(2) 0.2604(2) 0.0244(7) Uani 1 1 d . . . . .
C1 C 0.3173(3) 0.9649(3) 0.3917(3) 0.0264(9) Uani 1 1 d . . . . .
C2 C 0.3381(4) 0.5775(3) 0.8470(3) 0.0266(9) Uani 1 1 d . . . . .
F3 F 0.7385(3) 0.7125(3) 0.7263(3) 0.0741(14) Uani 1 1 d . . . . .
C3 C 0.2722(3) 1.0341(3) 0.3855(3) 0.0255(9) Uani 1 1 d . . . . .
C4 C 0.3617(4) 0.9501(3) 0.4562(3) 0.0311(10) Uani 1 1 d . . . . .
H4 H 0.3902 0.9034 0.4593 0.037 Uiso 1 1 calc R . . . .
C5 C 0.0132(4) 1.0609(3) 0.1979(3) 0.0285(9) Uani 1 1 d . . . . .
F4 F 0.3765(5) 0.8927(3) 0.6614(3) 0.0804(16) Uani 1 1 d . . . . .
F5 F 0.4777(4) 0.8597(5) 0.5904(4) 0.112(3) Uani 1 1 d . . . . .
N3 N -0.0647(4) 0.7118(3) 0.1907(3) 0.0446(12) Uani 1 1 d . . . . .
F6 F 0.3195(5) 0.7987(3) 0.5777(3) 0.097(2) Uani 1 1 d . . . . .
C6 C 0.3687(4) 0.9658(3) 0.2730(2) 0.0260(9) Uani 1 1 d . . . . .
C7 C 0.3201(4) 1.0332(3) 0.2652(2) 0.0243(9) Uani 1 1 d . . . . .
C8 C 0.2018(4) 0.8878(3) 0.2874(2) 0.0243(9) Uani 1 1 d . . . . .
F7 F 0.6635(4) 0.5919(3) 0.7329(4) 0.0885(19) Uani 1 1 d . . . . .
C9 C 0.0051(3) 1.0215(3) 0.2570(2) 0.0247(9) Uani 1 1 d . . . . .
F8 F -0.0361(5) 0.5949(4) 0.9323(4) 0.0918(19) Uani 1 1 d . . . . .
F9 F 0.6344(5) 0.8732(3) 1.0808(3) 0.0864(18) Uani 1 1 d . . . . .
C10 C 0.4635(4) 0.7454(3) 0.9302(3) 0.0306(10) Uani 1 1 d . . . . .
H10 H 0.5017 0.7039 0.9210 0.037 Uiso 1 1 calc R . . . .
C11 C 0.1497(4) 0.6361(3) 0.7281(3) 0.0313(10) Uani 1 1 d . . . . .
H11 H 0.1923 0.6311 0.6923 0.038 Uiso 1 1 calc R . . . .
C12 C 0.3172(4) 0.9102(3) 0.3199(3) 0.0264(9) Uani 1 1 d . . . . .
H12 H 0.3506 0.8628 0.3243 0.032 Uiso 1 1 calc R . . . .
C13 C 0.3556(4) 1.0888(3) 0.2224(3) 0.0297(10) Uani 1 1 d . . . . .
H13 H 0.3223 1.1327 0.2170 0.036 Uiso 1 1 calc R . . . .
C14 C 0.3347(4) 0.5632(3) 0.9170(3) 0.0318(10) Uani 1 1 d . . . . .
H14 H 0.3301 0.6060 0.9521 0.038 Uiso 1 1 calc R . . . .
C15 C 0.2733(4) 1.0891(3) 0.4466(3) 0.0285(9) Uani 1 1 d . . . . .
C16 C 0.1752(4) 0.7415(3) 0.2669(3) 0.0254(9) Uani 1 1 d . . . . .
C17 C 0.4350(4) 0.7680(3) 0.6683(3) 0.0295(9) Uani 1 1 d . . . . .
C18 C 0.5269(4) 0.7379(3) 0.6606(3) 0.0323(10) Uani 1 1 d . . . . .
H18 H 0.5696 0.7536 0.6272 0.039 Uiso 1 1 calc R . . . .
F10 F -0.0221(5) 0.7200(4) 0.9358(3) 0.0876(17) Uani 1 1 d . . . . .
C19 C 0.3669(4) 0.7399(3) 0.8894(3) 0.0279(9) Uani 1 1 d . . . . .
C20 C 0.2306(4) 1.0397(3) 0.3095(3) 0.0253(9) Uani 1 1 d . . . . .
H20 H 0.1999 1.0885 0.3056 0.030 Uiso 1 1 calc R . . . .
C21 C 0.3713(4) 0.7436(3) 0.7181(3) 0.0263(9) Uani 1 1 d . . . . .
H21 H 0.3110 0.7658 0.7228 0.032 Uiso 1 1 calc R . . . .
C22 C 0.3944(4) 0.6873(3) 0.7612(3) 0.0263(9) Uani 1 1 d . . . . .
C23 C 0.2260(4) 0.7085(3) 0.2119(3) 0.0330(10) Uani 1 1 d . . . . .
F11 F 0.6847(4) 0.8125(6) 0.9916(3) 0.117(3) Uani 1 1 d . . . . .
C24 C 0.1413(4) 0.6978(3) 0.3190(3) 0.0323(10) Uani 1 1 d . . . . .
C25 C -0.0411(5) 1.1253(3) 0.1936(3) 0.0383(12) Uani 1 1 d . . . . .
H25 H -0.0383 1.1523 0.1547 0.046 Uiso 1 1 calc R . . . .
C26 C 0.1958(4) 0.6545(3) 0.7989(3) 0.0261(9) Uani 1 1 d . . . . .
C27 C 0.1521(4) 0.9609(3) 0.2836(2) 0.0243(9) Uani 1 1 d . . . . .
C28 C 0.3149(4) 0.8054(3) 0.9058(3) 0.0321(10) Uani 1 1 d . . . . .
H28 H 0.2507 0.8054 0.8793 0.039 Uiso 1 1 calc R . . . .
C29 C 0.4571(4) 0.9581(3) 0.2398(3) 0.0311(10) Uani 1 1 d . . . . .
C30 C 0.3556(5) 0.8706(3) 0.9600(4) 0.0411(13) Uani 1 1 d . . . . .
C31 C 0.4887(4) 0.6586(3) 0.7537(3) 0.0300(10) Uani 1 1 d . . . . .
H31 H 0.5087 0.6221 0.7822 0.036 Uiso 1 1 calc R . . . .
C32 C 0.0186(4) 0.6454(3) 0.8318(3) 0.0361(11) Uani 1 1 d . . . . .
C33 C 0.5530(4) 0.6836(3) 0.7044(3) 0.0339(10) Uani 1 1 d . . . . .
C34 C -0.1032(5) 1.1112(4) 0.3050(3) 0.0428(13) Uani 1 1 d . . . . .
H34 H -0.1415 1.1291 0.3404 0.051 Uiso 1 1 calc R . . . .
C35 C -0.0258(4) 0.6302(3) 0.7615(3) 0.0382(12) Uani 1 1 d . . . . .
H35 H -0.0982 0.6235 0.7492 0.046 Uiso 1 1 calc R . . . .
F12 F -0.1476(4) 0.6419(6) 0.8693(4) 0.126(3) Uani 1 1 d . . . . .
C36 C 0.5052(4) 0.8103(3) 0.9842(3) 0.0339(11) Uani 1 1 d . . . . .
C37 C 0.1278(4) 0.6578(3) 0.8500(3) 0.0302(10) Uani 1 1 d . . . . .
H37 H 0.1558 0.6685 0.8976 0.036 Uiso 1 1 calc R . . . .
C38 C 0.4414(5) 1.0776(3) 0.1877(3) 0.0365(11) Uani 1 1 d . . . . .
H38 H 0.4646 1.1137 0.1579 0.044 Uiso 1 1 calc R . . . .
C39 C 0.1634(5) 0.6190(3) 0.3170(3) 0.0421(13) Uani 1 1 d . . . . .
H39 H 0.1429 0.5888 0.3517 0.050 Uiso 1 1 calc R . . . .
C40 C 0.3626(4) 1.0076(4) 0.5168(3) 0.0362(11) Uani 1 1 d . . . . .
H40 H 0.3921 0.9992 0.5607 0.043 Uiso 1 1 calc R . . . .
C41 C 0.4517(5) 0.8732(3) 1.0003(3) 0.0391(12) Uani 1 1 d . . . . .
H41 H 0.4790 0.9161 1.0370 0.047 Uiso 1 1 calc R . . . .
C42 C -0.0506(4) 1.0459(3) 0.3124(3) 0.0324(10) Uani 1 1 d . . . . .
C43 C 0.3201(4) 1.0767(3) 0.5116(3) 0.0336(10) Uani 1 1 d . . . . .
H43 H 0.3227 1.1151 0.5519 0.040 Uiso 1 1 calc R . . . .
C44 C -0.0987(5) 1.1489(3) 0.2462(4) 0.0435(13) Uani 1 1 d . . . . .
H44 H -0.1353 1.1913 0.2420 0.052 Uiso 1 1 calc R . . . .
C45 C 0.0400(4) 0.6251(3) 0.7100(3) 0.0385(12) Uani 1 1 d . . . . .
C46 C 0.2534(5) 0.7539(3) 0.1516(3) 0.0413(12) Uani 1 1 d . . . . .
H46 H 0.2800 0.8112 0.1721 0.050 Uiso 1 1 calc R . . . .
F13 F 0.4036(6) 0.5325(5) 1.0579(3) 0.102(2) Uani 1 1 d . . . . .
C47 C 0.3427(4) 0.5099(3) 0.7964(3) 0.0332(10) Uani 1 1 d . . . . .
H47 H 0.3420 0.5161 0.7490 0.040 Uiso 1 1 calc R . . . .
F14 F 0.3580(9) 0.2972(3) 0.7809(4) 0.146(4) Uani 1 1 d . . . . .
C48 C 0.4935(4) 1.0135(4) 0.1969(3) 0.0393(12) Uani 1 1 d . . . . .
H48 H 0.5524 1.0076 0.1744 0.047 Uiso 1 1 calc R . . . .
C49 C 0.2152(5) 0.5858(3) 0.2644(4) 0.0468(14) Uani 1 1 d . . . . .
H49 H 0.2296 0.5336 0.2639 0.056 Uiso 1 1 calc R . . . .
C50 C 0.4033(4) 0.8270(3) 0.6226(3) 0.0349(11) Uani 1 1 d . . . . .
C51 C 0.0764(5) 1.0341(3) 0.1395(3) 0.0352(11) Uani 1 1 d . . . . .
H51 H 0.1357 1.0134 0.1618 0.042 Uiso 1 1 calc R . . . .
C52 C 0.3483(5) 0.4340(3) 0.8151(4) 0.0405(12) Uani 1 1 d . . . . .
C53 C 0.2455(5) 0.6294(3) 0.2128(3) 0.0434(13) Uani 1 1 d . . . . .
H53 H 0.2799 0.6059 0.1774 0.052 Uiso 1 1 calc R . . . .
C54 C 0.3449(5) 0.4208(3) 0.8837(4) 0.0453(14) Uani 1 1 d . . . . .
H54 H 0.3472 0.3695 0.8957 0.054 Uiso 1 1 calc R . . . .
F15 F 0.0293(9) 0.6647(5) 0.6000(4) 0.175(6) Uani 1 1 d . . . . .
C55 C 0.0111(5) 0.9640(4) 0.0852(3) 0.0438(13) Uani 1 1 d . . . . .
H55A H -0.0097 0.9181 0.1083 0.066 Uiso 1 1 calc GR . . . .
H55B H 0.0523 0.9488 0.0487 0.066 Uiso 1 1 calc GR . . . .
H55C H -0.0505 0.9811 0.0646 0.066 Uiso 1 1 calc GR . . . .
C56 C 0.3380(5) 0.4868(3) 0.9353(3) 0.0431(13) Uani 1 1 d . . . . .
C57 C -0.1569(5) 0.8518(4) 0.1851(4) 0.0519(16) Uani 1 1 d . . . . .
H57A H -0.1591 0.9087 0.1967 0.078 Uiso 1 1 calc GR . . . .
H57B H -0.2109 0.8205 0.2057 0.078 Uiso 1 1 calc GR . . . .
H57C H -0.1681 0.8358 0.1345 0.078 Uiso 1 1 calc GR . . . .
B1 B 0.3235(4) 0.6649(3) 0.8233(3) 0.0249(10) Uani 1 1 d . . . . .
F16 F 0.0163(8) 0.5447(5) 0.5982(4) 0.137(4) Uani 1 1 d . . . . .
F17 F -0.1050(5) 0.5998(9) 0.6232(4) 0.178(6) Uani 1 1 d . . . . .
C58 C 0.1215(5) 1.1030(4) 0.1034(3) 0.0473(14) Uani 1 1 d . . . . .
H58A H 0.0660 1.1183 0.0741 0.071 Uiso 1 1 calc GR . . . .
H58B H 0.1722 1.0858 0.0745 0.071 Uiso 1 1 calc GR . . . .
H58C H 0.1550 1.1488 0.1385 0.071 Uiso 1 1 calc GR . . . .
C59 C -0.1258(6) 0.9252(5) 0.3678(5) 0.0593(18) Uani 1 1 d . . . . .
H59A H -0.1941 0.9319 0.3481 0.089 Uiso 1 1 calc GR . . . .
H59B H -0.1303 0.9062 0.4124 0.089 Uiso 1 1 calc GR . . . .
H59C H -0.1003 0.8862 0.3357 0.089 Uiso 1 1 calc GR . . . .
C60 C -0.0489(5) 0.6489(4) 0.8895(4) 0.0519(16) Uani 1 1 d . . . . .
F18 F 0.2455(6) 0.4952(5) 1.0341(3) 0.111(2) Uani 1 1 d . . . . .
C61 C 0.6084(5) 0.8093(4) 1.0273(4) 0.0473(15) Uani 1 1 d . . . . .
C62 C 0.2912(7) 0.9349(4) 0.9755(5) 0.068(2) Uani 1 1 d D . . . .
C63 C -0.0502(5) 1.0069(4) 0.3794(3) 0.0425(13) Uani 1 1 d . . . . .
H63 H 0.0209 0.9967 0.3919 0.051 Uiso 1 1 calc R . . . .
C64 C 0.6540(5) 0.6533(4) 0.6988(4) 0.0491(15) Uani 1 1 d . . . . .
C65 C -0.0693(5) 0.6437(4) 0.1759(4) 0.0527(17) Uani 1 1 d . . . . .
F19 F 0.2909(10) 0.3539(6) 0.7061(5) 0.190(6) Uani 1 1 d . . . . .
C66 C -0.0773(5) 1.0629(5) 0.4432(3) 0.0526(16) Uani 1 1 d . . . . .
H66A H -0.0294 1.1142 0.4512 0.079 Uiso 1 1 calc GR . . . .
H66B H -0.0713 1.0375 0.4847 0.079 Uiso 1 1 calc GR . . . .
H66C H -0.1480 1.0719 0.4331 0.079 Uiso 1 1 calc GR . . . .
C67 C -0.0688(6) 0.5573(4) 0.1596(7) 0.080(3) Uani 1 1 d . . . . .
H67A H -0.0999 0.5373 0.1115 0.120 Uiso 1 1 calc GR . . . .
H67B H -0.1085 0.5291 0.1910 0.120 Uiso 1 1 calc GR . . . .
H67C H 0.0023 0.5482 0.1656 0.120 Uiso 1 1 calc GR . . . .
C68 C -0.0051(5) 0.6106(4) 0.6330(4) 0.0499(15) Uani 1 1 d . . . . .
F20 F 0.283(2) 0.3953(11) 1.0121(9) 0.101(3) Uani 0.357(13) 1 d . U P A 2
C69 C 0.0816(6) 0.7332(4) 0.3771(4) 0.0482(14) Uani 1 1 d . . . . .
H69 H 0.0648 0.7847 0.3653 0.058 Uiso 1 1 calc R . . . .
C70 C 0.3583(7) 0.3653(4) 0.7590(4) 0.0554(17) Uani 1 1 d . . . . .
C71 C 0.1546(8) 0.7506(6) 0.0987(4) 0.068(2) Uani 1 1 d . . . . .
H71A H 0.1218 0.6949 0.0820 0.102 Uiso 1 1 calc GR . . . .
H71B H 0.1742 0.7761 0.0592 0.102 Uiso 1 1 calc GR . . . .
H71C H 0.1061 0.7790 0.1218 0.102 Uiso 1 1 calc GR . . . .
C72 C 0.1508(8) 0.7519(8) 0.4472(5) 0.089(3) Uani 1 1 d . . . . .
H72A H 0.1705 0.7026 0.4593 0.134 Uiso 1 1 calc GR . . . .
H72B H 0.1133 0.7748 0.4832 0.134 Uiso 1 1 calc GR . . . .
H72C H 0.2129 0.7902 0.4441 0.134 Uiso 1 1 calc GR . . . .
C73 C 0.3389(7) 0.7230(5) 0.1124(4) 0.063(2) Uani 1 1 d . . . . .
H73A H 0.3966 0.7183 0.1461 0.095 Uiso 1 1 calc GR . . . .
H73B H 0.3631 0.7606 0.0820 0.095 Uiso 1 1 calc GR . . . .
H73C H 0.3106 0.6706 0.0844 0.095 Uiso 1 1 calc GR . . . .
F21 F 0.4442(9) 0.3770(6) 0.7344(7) 0.207(7) Uani 1 1 d . . . . .
C74 C 0.3302(8) 0.4744(5) 1.0104(5) 0.070(2) Uani 1 1 d . . . . .
C75 C -0.0196(8) 0.6790(8) 0.3824(6) 0.097(4) Uani 1 1 d . . . . .
H75A H -0.0625 0.6669 0.3371 0.145 Uiso 1 1 calc GR . . . .
H75B H -0.0561 0.7061 0.4168 0.145 Uiso 1 1 calc GR . . . .
H75C H -0.0052 0.6293 0.3968 0.145 Uiso 1 1 calc GR . . . .
C76 C 0.5182(17) 0.2712(9) 0.5934(10) 0.077(6) Uani 0.5 1 d . . P . .
H76A H 0.5089 0.2305 0.5518 0.116 Uiso 0.5 1 calc GR . P . .
H76B H 0.4565 0.2642 0.6169 0.116 Uiso 0.5 1 calc GR . P . .
H76C H 0.5781 0.2658 0.6250 0.116 Uiso 0.5 1 calc GR . P . .
C77 C 0.647(3) 0.4507(13) 0.4966(13) 0.109(9) Uani 0.5 1 d . . P . .
H77A H 0.5875 0.4756 0.4832 0.131 Uiso 0.5 1 calc R . P . .
H77B H 0.6868 0.4864 0.5382 0.131 Uiso 0.5 1 calc R . P . .
C78 C 0.706(2) 0.4580(18) 0.4467(15) 0.124(11) Uani 0.5 1 d . . P . .
H78A H 0.6645 0.4301 0.4024 0.149 Uiso 0.5 1 calc R . P . .
H78B H 0.7633 0.4291 0.4558 0.149 Uiso 0.5 1 calc R . P . .
C79 C 0.6018(16) 0.3754(10) 0.5226(10) 0.074(5) Uani 0.5 1 d . . P . .
H79A H 0.5674 0.3398 0.4794 0.089 Uiso 0.5 1 calc R . P . .
H79B H 0.6634 0.3531 0.5368 0.089 Uiso 0.5 1 calc R . P . .
C80 C 0.536(2) 0.3553(12) 0.5722(13) 0.098(8) Uani 0.5 1 d . . P . .
H80A H 0.4671 0.3656 0.5550 0.118 Uiso 0.5 1 calc R . P . .
H80B H 0.5612 0.3940 0.6153 0.118 Uiso 0.5 1 calc R . P . .
C81 C 0.753(2) 0.543(2) 0.4357(15) 0.128(12) Uani 0.5 1 d . . P . .
H81A H 0.7508 0.5450 0.3858 0.191 Uiso 0.5 1 calc GR . P . .
H81B H 0.8250 0.5571 0.4578 0.191 Uiso 0.5 1 calc GR . P . .
H81C H 0.7138 0.5817 0.4564 0.191 Uiso 0.5 1 calc GR . P . .
F22 F 0.1948(5) 0.9085(3) 0.9773(4) 0.0776(19) Uani 0.8 1 d . U P B 1
F23 F 0.3424(5) 0.9985(3) 1.0204(3) 0.0790(15) Uani 1 1 d D . . C 1
F24 F 0.2718(6) 0.9698(3) 0.9142(4) 0.105(2) Uani 1 1 d . . . D 1
F25 F 0.2344(17) 0.9073(11) 1.0364(14) 0.0776(19) Uani 0.2 1 d D U P B 2
F26 F 0.3715(13) 0.4134(6) 1.0292(5) 0.101(3) Uani 0.643(13) 1 d . U P A 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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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'
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 78.85(15) . . ?
N3 Pd1 N2 94.51(17) . . ?
N3 Pd1 N1 173.29(18) . . ?
N3 Pd1 C57 89.4(2) . . ?
C57 Pd1 N2 175.8(2) . . ?
C57 Pd1 N1 97.2(2) . . ?
C8 N2 Pd1 111.8(3) . . ?
C8 N2 C16 124.2(4) . . ?
C16 N2 Pd1 124.0(3) . . ?
C9 N1 Pd1 126.8(3) . . ?
C27 N1 Pd1 113.6(3) . . ?
C27 N1 C9 119.4(4) . . ?
C3 C1 C12 113.8(4) . . ?
C4 C1 C3 122.2(5) . . ?
C4 C1 C12 123.9(4) . . ?
C14 C2 B1 122.4(4) . . ?
C47 C2 C14 116.2(4) . . ?
C47 C2 B1 121.0(4) . . ?
C1 C3 C20 113.6(4) . . ?
C15 C3 C1 118.1(4) . . ?
C15 C3 C20 128.2(4) . . ?
C1 C4 H4 121.0 . . ?
C1 C4 C40 118.1(5) . . ?
C40 C4 H4 121.0 . . ?
C9 C5 C51 121.8(4) . . ?
C25 C5 C9 117.3(5) . . ?
C25 C5 C51 120.8(5) . . ?
C65 N3 Pd1 164.2(5) . . ?
C7 C6 C12 114.0(4) . . ?
C29 C6 C7 118.5(4) . . ?
C29 C6 C12 127.5(4) . . ?
C6 C7 C20 113.8(4) . . ?
C13 C7 C6 121.3(5) . . ?
C13 C7 C20 124.9(4) . . ?
N2 C8 C12 131.3(4) . . ?
N2 C8 C27 116.3(4) . . ?
C27 C8 C12 112.4(4) . . ?
C5 C9 N1 118.7(4) . . ?
C42 C9 N1 118.1(4) . . ?
C42 C9 C5 123.2(4) . . ?
C19 C10 H10 118.7 . . ?
C36 C10 H10 118.7 . . ?
C36 C10 C19 122.7(5) . . ?
C26 C11 H11 119.5 . . ?
C26 C11 C45 121.1(5) . . ?
C45 C11 H11 119.5 . . ?
C1 C12 H12 113.5 . . ?
C6 C12 C1 105.9(4) . . ?
C6 C12 C8 104.6(4) . . ?
C6 C12 H12 113.5 . . ?
C8 C12 C1 105.0(4) . . ?
C8 C12 H12 113.5 . . ?
C7 C13 H13 120.6 . . ?
C38 C13 C7 118.8(5) . . ?
C38 C13 H13 120.6 . . ?
C2 C14 H14 119.1 . . ?
C56 C14 C2 121.8(5) . . ?
C56 C14 H14 119.1 . . ?
C3 C15 I1 120.7(4) . . ?
C3 C15 C43 120.7(5) . . ?
C43 C15 I1 118.5(4) . . ?
C23 C16 N2 120.0(4) . . ?
C24 C16 N2 116.8(4) . . ?
C24 C16 C23 122.6(4) . . ?
C18 C17 C21 120.7(5) . . ?
C18 C17 C50 120.0(5) . . ?
C21 C17 C50 119.3(5) . . ?
C17 C18 H18 121.1 . . ?
C33 C18 C17 117.7(5) . . ?
C33 C18 H18 121.1 . . ?
C10 C19 C28 115.2(5) . . ?
C10 C19 B1 121.1(4) . . ?
C28 C19 B1 123.5(4) . . ?
C3 C20 H20 113.1 . . ?
C7 C20 C3 107.4(4) . . ?
C7 C20 H20 113.1 . . ?
C27 C20 C3 104.9(4) . . ?
C27 C20 C7 104.5(4) . . ?
C27 C20 H20 113.1 . . ?
C17 C21 H21 118.8 . . ?
C17 C21 C22 122.5(5) . . ?
C22 C21 H21 118.8 . . ?
C21 C22 C31 116.1(4) . . ?
C21 C22 B1 121.6(4) . . ?
C31 C22 B1 122.0(4) . . ?
C16 C23 C46 122.0(4) . . ?
C53 C23 C16 116.9(5) . . ?
C53 C23 C46 121.0(5) . . ?
C16 C24 C39 117.6(5) . . ?
C16 C24 C69 122.2(5) . . ?
C39 C24 C69 120.2(5) . . ?
C5 C25 H25 119.7 . . ?
C44 C25 C5 120.6(5) . . ?
C44 C25 H25 119.7 . . ?
C11 C26 B1 123.1(4) . . ?
C37 C26 C11 116.8(5) . . ?
C37 C26 B1 119.9(4) . . ?
N1 C27 C8 119.2(4) . . ?
N1 C27 C20 128.9(4) . . ?
C8 C27 C20 111.9(4) . . ?
C19 C28 H28 118.7 . . ?
C30 C28 C19 122.7(5) . . ?
C30 C28 H28 118.7 . . ?
C6 C29 I2 120.8(4) . . ?
C6 C29 C48 120.6(5) . . ?
C48 C29 I2 118.4(4) . . ?
C28 C30 C62 118.3(6) . . ?
C41 C30 C28 120.4(5) . . ?
C41 C30 C62 121.3(6) . . ?
C22 C31 H31 119.3 . . ?
C33 C31 C22 121.4(5) . . ?
C33 C31 H31 119.3 . . ?
C35 C32 C37 120.7(5) . . ?
C35 C32 C60 120.6(5) . . ?
C37 C32 C60 118.7(6) . . ?
C18 C33 C31 121.6(5) . . ?
C18 C33 C64 118.4(5) . . ?
C31 C33 C64 120.0(5) . . ?
C42 C34 H34 119.6 . . ?
C44 C34 H34 119.6 . . ?
C44 C34 C42 120.8(5) . . ?
C32 C35 H35 120.9 . . ?
C45 C35 C32 118.3(5) . . ?
C45 C35 H35 120.9 . . ?
C10 C36 C61 118.8(5) . . ?
C41 C36 C10 121.1(5) . . ?
C41 C36 C61 120.0(5) . . ?
C26 C37 C32 121.9(5) . . ?
C26 C37 H37 119.0 . . ?
C32 C37 H37 119.0 . . ?
C13 C38 H38 119.5 . . ?
C13 C38 C48 121.0(5) . . ?
C48 C38 H38 119.5 . . ?
C24 C39 H39 119.6 . . ?
C49 C39 C24 120.9(5) . . ?
C49 C39 H39 119.6 . . ?
C4 C40 H40 119.7 . . ?
C43 C40 C4 120.6(5) . . ?
C43 C40 H40 119.7 . . ?
C30 C41 H41 121.0 . . ?
C36 C41 C30 118.0(5) . . ?
C36 C41 H41 121.0 . . ?
C9 C42 C34 116.7(5) . . ?
C9 C42 C63 122.2(4) . . ?
C34 C42 C63 121.0(5) . . ?
C15 C43 H43 119.8 . . ?
C40 C43 C15 120.3(5) . . ?
C40 C43 H43 119.8 . . ?
C25 C44 C34 121.3(5) . . ?
C25 C44 H44 119.3 . . ?
C34 C44 H44 119.3 . . ?
C11 C45 C68 119.0(6) . . ?
C35 C45 C11 121.2(5) . . ?
C35 C45 C68 119.8(5) . . ?
C23 C46 H46 107.6 . . ?
C23 C46 C71 110.7(5) . . ?
C23 C46 C73 113.4(5) . . ?
C71 C46 H46 107.6 . . ?
C73 C46 H46 107.6 . . ?
C73 C46 C71 109.8(6) . . ?
C2 C47 H47 119.1 . . ?
C52 C47 C2 121.8(5) . . ?
C52 C47 H47 119.1 . . ?
C29 C48 C38 119.6(5) . . ?
C29 C48 H48 120.2 . . ?
C38 C48 H48 120.2 . . ?
C39 C49 H49 119.8 . . ?
C53 C49 C39 120.3(5) . . ?
C53 C49 H49 119.8 . . ?
F4 C50 C17 111.8(5) . . ?
F5 C50 F4 102.9(6) . . ?
F5 C50 F6 109.8(6) . . ?
F5 C50 C17 114.2(5) . . ?
F6 C50 F4 102.5(6) . . ?
F6 C50 C17 114.4(5) . . ?
C5 C51 H51 107.3 . . ?
C5 C51 C55 111.2(5) . . ?
C55 C51 H51 107.3 . . ?
C58 C51 C5 112.9(5) . . ?
C58 C51 H51 107.3 . . ?
C58 C51 C55 110.6(5) . . ?
C47 C52 C70 119.0(6) . . ?
C54 C52 C47 121.4(6) . . ?
C54 C52 C70 119.6(5) . . ?
C23 C53 H53 119.2 . . ?
C49 C53 C23 121.6(6) . . ?
C49 C53 H53 119.2 . . ?
C52 C54 H54 120.9 . . ?
C52 C54 C56 118.2(5) . . ?
C56 C54 H54 120.9 . . ?
C51 C55 H55A 109.5 . . ?
C51 C55 H55B 109.5 . . ?
C51 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C14 C56 C54 120.6(6) . . ?
C14 C56 C74 119.5(6) . . ?
C54 C56 C74 119.9(6) . . ?
Pd1 C57 H57A 109.5 . . ?
Pd1 C57 H57B 109.5 . . ?
Pd1 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C2 B1 C19 110.6(4) . . ?
C2 B1 C26 104.3(3) . . ?
C19 B1 C26 112.2(4) . . ?
C22 B1 C2 112.2(4) . . ?
C22 B1 C19 104.1(4) . . ?
C22 B1 C26 113.6(4) . . ?
C51 C58 H58A 109.5 . . ?
C51 C58 H58B 109.5 . . ?
C51 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C63 C59 H59A 109.5 . . ?
C63 C59 H59B 109.5 . . ?
C63 C59 H59C 109.5 . . ?
F8 C60 F10 101.3(7) . . ?
F8 C60 C32 113.0(6) . . ?
F10 C60 C32 112.3(5) . . ?
F12 C60 F8 108.2(7) . . ?
F12 C60 F10 105.3(7) . . ?
F12 C60 C32 115.5(7) . . ?
F1 C61 F9 102.5(6) . . ?
F1 C61 C36 112.6(5) . . ?
F9 C61 C36 111.7(6) . . ?
F11 C61 F1 109.6(7) . . ?
F11 C61 F9 106.3(6) . . ?
F11 C61 C36 113.4(6) . . ?
C30 C62 F25 102.6(10) . . ?
F22 C62 C30 115.0(5) . . ?
F22 C62 F23 120.8(7) . . ?
F22 C62 F24 93.7(8) . . ?
F23 C62 C30 113.1(7) . . ?
F23 C62 F24 101.2(6) . . ?
F24 C62 C30 109.1(7) . . ?
C42 C63 H63 107.7 . . ?
C42 C63 C66 112.5(5) . . ?
C59 C63 C42 112.0(6) . . ?
C59 C63 H63 107.7 . . ?
C59 C63 C66 108.9(5) . . ?
C66 C63 H63 107.7 . . ?
F2 C64 F3 103.6(5) . . ?
F2 C64 C33 113.1(6) . . ?
F3 C64 C33 111.5(5) . . ?
F7 C64 F2 108.3(6) . . ?
F7 C64 F3 105.7(7) . . ?
F7 C64 C33 113.9(5) . . ?
N3 C65 C67 176.4(8) . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
F15 C68 C45 114.1(6) . . ?
F15 C68 F16 103.9(9) . . ?
F15 C68 F17 108.2(10) . . ?
F16 C68 C45 112.5(6) . . ?
F17 C68 C45 113.3(7) . . ?
F17 C68 F16 103.9(8) . . ?
C24 C69 H69 107.7 . . ?
C72 C69 C24 109.9(6) . . ?
C72 C69 H69 107.7 . . ?
C75 C69 C24 113.2(6) . . ?
C75 C69 H69 107.7 . . ?
C75 C69 C72 110.4(7) . . ?
F14 C70 C52 114.2(7) . . ?
F19 C70 F14 107.8(9) . . ?
F19 C70 C52 114.1(7) . . ?
F19 C70 F21 104.2(11) . . ?
F21 C70 F14 102.9(10) . . ?
F21 C70 C52 112.6(7) . . ?
C46 C71 H71A 109.5 . . ?
C46 C71 H71B 109.5 . . ?
C46 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C46 C73 H73A 109.5 . . ?
C46 C73 H73B 109.5 . . ?
C46 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
F13 C74 C56 111.1(7) . . ?
F18 C74 F13 96.8(8) . . ?
F18 C74 C56 113.2(7) . . ?
F18 C74 F20 85.9(12) . . ?
F20 C74 F13 133.5(11) . . ?
F20 C74 C56 110.2(10) . . ?
F26 C74 F13 93.0(9) . . ?
F26 C74 C56 114.9(8) . . ?
F26 C74 F18 123.0(9) . . ?
C69 C75 H75A 109.5 . . ?
C69 C75 H75B 109.5 . . ?
C69 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C80 C76 H76A 109.5 . . ?
C80 C76 H76B 109.5 . . ?
C80 C76 H76C 109.5 . . ?
H77A C77 H77B 105.9 . . ?
C78 C77 H77A 105.2 . . ?
C78 C77 H77B 105.2 . . ?
C78 C77 C79 128(2) . . ?
C79 C77 H77A 105.2 . . ?
C79 C77 H77B 105.2 . . ?
C77 C78 H78A 107.7 . . ?
C77 C78 H78B 107.7 . . ?
C77 C78 C81 118(3) . . ?
H78A C78 H78B 107.1 . . ?
C81 C78 H78A 107.7 . . ?
C81 C78 H78B 107.7 . . ?
C77 C79 H79A 103.0 . . ?
C77 C79 H79B 103.0 . . ?
H79A C79 H79B 105.1 . . ?
C80 C79 C77 136.7(18) . . ?
C80 C79 H79A 103.0 . . ?
C80 C79 H79B 103.0 . . ?
C76 C80 H80A 106.8 . . ?
C76 C80 H80B 106.8 . . ?
C79 C80 C76 122.2(17) . . ?
C79 C80 H80A 106.8 . . ?
C79 C80 H80B 106.8 . . ?
H80A C80 H80B 106.6 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
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
I1 C15 2.103(5) . ?
Pd1 N2 2.166(4) . ?
Pd1 N1 2.059(4) . ?
Pd1 N3 2.001(5) . ?
Pd1 C57 2.020(6) . ?
I2 C29 2.098(5) . ?
N2 C8 1.281(6) . ?
N2 C16 1.437(6) . ?
F1 C61 1.304(7) . ?
F2 C64 1.338(9) . ?
N1 C9 1.442(6) . ?
N1 C27 1.283(6) . ?
C1 C3 1.405(7) . ?
C1 C4 1.384(7) . ?
C1 C12 1.545(7) . ?
C2 C14 1.404(7) . ?
C2 C47 1.403(7) . ?
C2 B1 1.638(6) . ?
F3 C64 1.360(9) . ?
C3 C15 1.386(7) . ?
C3 C20 1.525(7) . ?
C4 H4 0.9300 . ?
C4 C40 1.404(8) . ?
C5 C9 1.400(7) . ?
C5 C25 1.396(7) . ?
C5 C51 1.520(7) . ?
F4 C50 1.361(8) . ?
F5 C50 1.292(7) . ?
N3 C65 1.133(8) . ?
F6 C50 1.293(7) . ?
C6 C7 1.406(7) . ?
C6 C12 1.517(7) . ?
C6 C29 1.389(7) . ?
C7 C13 1.387(7) . ?
C7 C20 1.523(6) . ?
C8 C12 1.529(6) . ?
C8 C27 1.490(6) . ?
F7 C64 1.315(8) . ?
C9 C42 1.400(7) . ?
F8 C60 1.329(9) . ?
F9 C61 1.351(8) . ?
C10 H10 0.9300 . ?
C10 C19 1.391(7) . ?
C10 C36 1.390(8) . ?
C11 H11 0.9300 . ?
C11 C26 1.397(7) . ?
C11 C45 1.407(8) . ?
C12 H12 0.9800 . ?
C13 H13 0.9300 . ?
C13 C38 1.384(8) . ?
C14 H14 0.9300 . ?
C14 C56 1.388(7) . ?
C15 C43 1.389(8) . ?
C16 C23 1.403(7) . ?
C16 C24 1.391(7) . ?
C17 C18 1.387(7) . ?
C17 C21 1.393(7) . ?
C17 C50 1.496(7) . ?
C18 H18 0.9300 . ?
C18 C33 1.386(8) . ?
F10 C60 1.358(10) . ?
C19 C28 1.404(7) . ?
C19 B1 1.640(7) . ?
C20 H20 0.9800 . ?
C20 C27 1.521(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.395(7) . ?
C22 C31 1.405(7) . ?
C22 B1 1.632(7) . ?
C23 C46 1.518(8) . ?
C23 C53 1.400(7) . ?
F11 C61 1.263(9) . ?
C24 C39 1.401(7) . ?
C24 C69 1.533(8) . ?
C25 H25 0.9300 . ?
C25 C44 1.373(9) . ?
C26 C37 1.389(7) . ?
C26 B1 1.651(7) . ?
C28 H28 0.9300 . ?
C28 C30 1.392(8) . ?
C29 C48 1.390(8) . ?
C30 C41 1.389(9) . ?
C30 C62 1.492(9) . ?
C31 H31 0.9300 . ?
C31 C33 1.392(7) . ?
C32 C35 1.383(9) . ?
C32 C37 1.401(7) . ?
C32 C60 1.486(8) . ?
C33 C64 1.496(8) . ?
C34 H34 0.9300 . ?
C34 C42 1.405(7) . ?
C34 C44 1.375(9) . ?
C35 H35 0.9300 . ?
C35 C45 1.377(9) . ?
F12 C60 1.282(9) . ?
C36 C41 1.380(8) . ?
C36 C61 1.504(8) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C38 C48 1.390(9) . ?
C39 H39 0.9300 . ?
C39 C49 1.377(9) . ?
C40 H40 0.9300 . ?
C40 C43 1.380(8) . ?
C41 H41 0.9300 . ?
C42 C63 1.527(8) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C68 1.503(9) . ?
C46 H46 0.9800 . ?
C46 C71 1.541(11) . ?
C46 C73 1.527(9) . ?
F13 C74 1.399(13) . ?
C47 H47 0.9300 . ?
C47 C52 1.389(7) . ?
F14 C70 1.278(9) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C49 C53 1.368(9) . ?
C51 H51 0.9800 . ?
C51 C55 1.529(8) . ?
C51 C58 1.505(8) . ?
C52 C54 1.371(9) . ?
C52 C70 1.499(9) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C54 C56 1.404(9) . ?
F15 C68 1.235(10) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 C74 1.499(10) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
F16 C68 1.301(10) . ?
F17 C68 1.271(10) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C59 C63 1.527(10) . ?
F18 C74 1.317(12) . ?
C62 F22 1.265(10) . ?
C62 F23 1.312(9) . ?
C62 F24 1.407(12) . ?
C62 F25 1.535(17) . ?
C63 H63 0.9800 . ?
C63 C66 1.547(9) . ?
C65 C67 1.447(9) . ?
F19 C70 1.241(11) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
F20 C74 1.38(2) . ?
C69 H69 0.9800 . ?
C69 C72 1.503(12) . ?
C69 C75 1.495(12) . ?
C70 F21 1.255(11) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 F26 1.314(12) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C76 C80 1.52(2) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C78 1.29(3) . ?
C77 C79 1.49(3) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 C81 1.52(4) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 C80 1.39(2) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
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
I1 C15 C43 C40 179.6(4) . . . . ?
Pd1 N2 C8 C12 -179.5(4) . . . . ?
Pd1 N2 C8 C27 2.6(5) . . . . ?
Pd1 N2 C16 C23 95.1(5) . . . . ?
Pd1 N2 C16 C24 -75.9(5) . . . . ?
Pd1 N1 C9 C5 -91.0(5) . . . . ?
Pd1 N1 C9 C42 87.3(5) . . . . ?
Pd1 N1 C27 C8 -5.0(5) . . . . ?
Pd1 N1 C27 C20 175.1(4) . . . . ?
I2 C29 C48 C38 -175.6(4) . . . . ?
N2 C8 C12 C1 -124.4(6) . . . . ?
N2 C8 C12 C6 124.3(5) . . . . ?
N2 C8 C27 N1 1.6(7) . . . . ?
N2 C8 C27 C20 -178.6(4) . . . . ?
N2 C16 C23 C46 3.6(7) . . . . ?
N2 C16 C23 C53 -173.0(5) . . . . ?
N2 C16 C24 C39 173.5(5) . . . . ?
N2 C16 C24 C69 -6.4(7) . . . . ?
N1 C9 C42 C34 -175.7(5) . . . . ?
N1 C9 C42 C63 7.4(7) . . . . ?
C1 C3 C15 I1 179.3(3) . . . . ?
C1 C3 C15 C43 1.5(7) . . . . ?
C1 C3 C20 C7 -53.9(5) . . . . ?
C1 C3 C20 C27 57.0(5) . . . . ?
C1 C4 C40 C43 0.1(7) . . . . ?
C2 C14 C56 C54 0.0(9) . . . . ?
C2 C14 C56 C74 -177.8(6) . . . . ?
C2 C47 C52 C54 2.9(9) . . . . ?
C2 C47 C52 C70 -177.1(6) . . . . ?
C3 C1 C4 C40 -1.1(7) . . . . ?
C3 C1 C12 C6 53.2(5) . . . . ?
C3 C1 C12 C8 -57.2(5) . . . . ?
C3 C15 C43 C40 -2.5(7) . . . . ?
C3 C20 C27 N1 121.2(5) . . . . ?
C3 C20 C27 C8 -58.6(5) . . . . ?
C4 C1 C3 C15 0.3(7) . . . . ?
C4 C1 C3 C20 178.4(4) . . . . ?
C4 C1 C12 C6 -123.9(5) . . . . ?
C4 C1 C12 C8 125.8(5) . . . . ?
C4 C40 C43 C15 1.7(8) . . . . ?
C5 C9 C42 C34 2.5(7) . . . . ?
C5 C9 C42 C63 -174.4(5) . . . . ?
C5 C25 C44 C34 1.1(9) . . . . ?
C6 C7 C13 C38 -0.9(7) . . . . ?
C6 C7 C20 C3 51.3(5) . . . . ?
C6 C7 C20 C27 -59.8(5) . . . . ?
C6 C29 C48 C38 0.6(8) . . . . ?
C7 C6 C12 C1 -56.0(5) . . . . ?
C7 C6 C12 C8 54.6(5) . . . . ?
C7 C6 C29 I2 172.9(3) . . . . ?
C7 C6 C29 C48 -3.2(7) . . . . ?
C7 C13 C38 C48 -1.8(7) . . . . ?
C7 C20 C27 N1 -125.9(5) . . . . ?
C7 C20 C27 C8 54.3(5) . . . . ?
C8 N2 C16 C23 -84.4(6) . . . . ?
C8 N2 C16 C24 104.5(6) . . . . ?
C9 N1 C27 C8 179.7(4) . . . . ?
C9 N1 C27 C20 -0.2(7) . . . . ?
C9 C5 C25 C44 0.9(8) . . . . ?
C9 C5 C51 C55 84.4(6) . . . . ?
C9 C5 C51 C58 -150.6(5) . . . . ?
C9 C42 C63 C59 -79.6(7) . . . . ?
C9 C42 C63 C66 157.2(5) . . . . ?
C10 C19 C28 C30 -1.4(7) . . . . ?
C10 C19 B1 C2 46.4(6) . . . . ?
C10 C19 B1 C22 -74.3(5) . . . . ?
C10 C19 B1 C26 162.4(4) . . . . ?
C10 C36 C41 C30 -1.3(8) . . . . ?
C10 C36 C61 F1 -60.6(8) . . . . ?
C10 C36 C61 F9 -175.3(6) . . . . ?
C10 C36 C61 F11 64.6(8) . . . . ?
C11 C26 C37 C32 -1.6(7) . . . . ?
C11 C26 B1 C2 -99.7(5) . . . . ?
C11 C26 B1 C19 140.5(4) . . . . ?
C11 C26 B1 C22 22.7(6) . . . . ?
C11 C45 C68 F15 -57.0(11) . . . . ?
C11 C45 C68 F16 61.1(9) . . . . ?
C11 C45 C68 F17 178.6(9) . . . . ?
C12 C1 C3 C15 -176.8(4) . . . . ?
C12 C1 C3 C20 1.2(5) . . . . ?
C12 C1 C4 C40 175.7(4) . . . . ?
C12 C6 C7 C13 -178.2(4) . . . . ?
C12 C6 C7 C20 4.0(5) . . . . ?
C12 C6 C29 I2 -5.3(7) . . . . ?
C12 C6 C29 C48 178.6(5) . . . . ?
C12 C8 C27 N1 -176.7(4) . . . . ?
C12 C8 C27 C20 3.1(6) . . . . ?
C13 C7 C20 C3 -126.5(5) . . . . ?
C13 C7 C20 C27 122.4(5) . . . . ?
C13 C38 C48 C29 1.9(8) . . . . ?
C14 C2 C47 C52 -2.8(8) . . . . ?
C14 C2 B1 C19 30.1(6) . . . . ?
C14 C2 B1 C22 145.9(5) . . . . ?
C14 C2 B1 C26 -90.7(5) . . . . ?
C14 C56 C74 F13 -52.0(10) . . . . ?
C14 C56 C74 F18 55.6(11) . . . . ?
C14 C56 C74 F20 150.0(14) . . . . ?
C14 C56 C74 F26 -155.9(10) . . . . ?
C15 C3 C20 C7 123.9(5) . . . . ?
C15 C3 C20 C27 -125.2(5) . . . . ?
C16 N2 C8 C12 0.1(8) . . . . ?
C16 N2 C8 C27 -177.8(4) . . . . ?
C16 C23 C46 C71 -75.8(7) . . . . ?
C16 C23 C46 C73 160.3(6) . . . . ?
C16 C23 C53 C49 0.8(9) . . . . ?
C16 C24 C39 C49 -1.2(9) . . . . ?
C16 C24 C69 C72 -108.9(7) . . . . ?
C16 C24 C69 C75 127.2(8) . . . . ?
C17 C18 C33 C31 1.1(8) . . . . ?
C17 C18 C33 C64 -177.5(5) . . . . ?
C17 C21 C22 C31 2.5(7) . . . . ?
C17 C21 C22 B1 175.3(4) . . . . ?
C18 C17 C21 C22 -1.4(7) . . . . ?
C18 C17 C50 F4 -131.6(6) . . . . ?
C18 C17 C50 F5 -15.2(8) . . . . ?
C18 C17 C50 F6 112.4(7) . . . . ?
C18 C33 C64 F2 -44.5(8) . . . . ?
C18 C33 C64 F3 71.8(8) . . . . ?
C18 C33 C64 F7 -168.7(6) . . . . ?
C19 C10 C36 C41 0.4(8) . . . . ?
C19 C10 C36 C61 177.7(5) . . . . ?
C19 C28 C30 C41 0.5(9) . . . . ?
C19 C28 C30 C62 -176.7(6) . . . . ?
C20 C3 C15 I1 1.6(6) . . . . ?
C20 C3 C15 C43 -176.3(4) . . . . ?
C20 C7 C13 C38 176.7(4) . . . . ?
C21 C17 C18 C33 -0.5(7) . . . . ?
C21 C17 C50 F4 48.6(7) . . . . ?
C21 C17 C50 F5 164.9(6) . . . . ?
C21 C17 C50 F6 -67.4(8) . . . . ?
C21 C22 C31 C33 -1.8(7) . . . . ?
C21 C22 B1 C2 159.8(4) . . . . ?
C21 C22 B1 C19 -80.5(5) . . . . ?
C21 C22 B1 C26 41.9(6) . . . . ?
C22 C31 C33 C18 0.0(8) . . . . ?
C22 C31 C33 C64 178.7(5) . . . . ?
C23 C16 C24 C39 2.6(8) . . . . ?
C23 C16 C24 C69 -177.3(5) . . . . ?
C24 C16 C23 C46 174.2(5) . . . . ?
C24 C16 C23 C53 -2.5(8) . . . . ?
C24 C39 C49 C53 -0.3(10) . . . . ?
C25 C5 C9 N1 175.4(4) . . . . ?
C25 C5 C9 C42 -2.8(7) . . . . ?
C25 C5 C51 C55 -94.2(6) . . . . ?
C25 C5 C51 C58 30.8(7) . . . . ?
C26 C11 C45 C35 -1.5(7) . . . . ?
C26 C11 C45 C68 176.2(5) . . . . ?
C27 N1 C9 C5 83.6(6) . . . . ?
C27 N1 C9 C42 -98.1(5) . . . . ?
C27 C8 C12 C1 53.6(5) . . . . ?
C27 C8 C12 C6 -57.7(5) . . . . ?
C28 C19 B1 C2 -138.6(5) . . . . ?
C28 C19 B1 C22 100.7(5) . . . . ?
C28 C19 B1 C26 -22.6(6) . . . . ?
C28 C30 C41 C36 0.9(9) . . . . ?
C28 C30 C62 F22 44.3(11) . . . . ?
C28 C30 C62 F23 -171.1(7) . . . . ?
C28 C30 C62 F24 -59.4(8) . . . . ?
C28 C30 C62 F25 95.4(12) . . . . ?
C29 C6 C7 C13 3.4(7) . . . . ?
C29 C6 C7 C20 -174.5(4) . . . . ?
C29 C6 C12 C1 122.3(5) . . . . ?
C29 C6 C12 C8 -127.1(5) . . . . ?
C31 C22 B1 C2 -27.9(6) . . . . ?
C31 C22 B1 C19 91.8(5) . . . . ?
C31 C22 B1 C26 -145.8(4) . . . . ?
C31 C33 C64 F2 136.8(6) . . . . ?
C31 C33 C64 F3 -106.9(7) . . . . ?
C31 C33 C64 F7 12.6(10) . . . . ?
C32 C35 C45 C11 -0.9(8) . . . . ?
C32 C35 C45 C68 -178.5(5) . . . . ?
C34 C42 C63 C59 103.5(7) . . . . ?
C34 C42 C63 C66 -19.6(8) . . . . ?
C35 C32 C37 C26 -0.7(7) . . . . ?
C35 C32 C60 F8 121.4(7) . . . . ?
C35 C32 C60 F10 -124.8(7) . . . . ?
C35 C32 C60 F12 -4.0(10) . . . . ?
C35 C45 C68 F15 120.8(10) . . . . ?
C35 C45 C68 F16 -121.2(8) . . . . ?
C35 C45 C68 F17 -3.7(11) . . . . ?
C36 C10 C19 C28 1.0(7) . . . . ?
C36 C10 C19 B1 176.4(4) . . . . ?
C37 C26 B1 C2 75.2(5) . . . . ?
C37 C26 B1 C19 -44.6(5) . . . . ?
C37 C26 B1 C22 -162.4(4) . . . . ?
C37 C32 C35 C45 1.9(8) . . . . ?
C37 C32 C60 F8 -58.6(8) . . . . ?
C37 C32 C60 F10 55.2(8) . . . . ?
C37 C32 C60 F12 176.0(7) . . . . ?
C39 C24 C69 C72 71.3(8) . . . . ?
C39 C24 C69 C75 -52.7(10) . . . . ?
C39 C49 C53 C23 0.5(10) . . . . ?
C41 C30 C62 F22 -132.8(8) . . . . ?
C41 C30 C62 F23 11.7(11) . . . . ?
C41 C30 C62 F24 123.5(7) . . . . ?
C41 C30 C62 F25 -81.8(13) . . . . ?
C41 C36 C61 F1 116.8(7) . . . . ?
C41 C36 C61 F9 2.0(8) . . . . ?
C41 C36 C61 F11 -118.1(8) . . . . ?
C42 C34 C44 C25 -1.4(10) . . . . ?
C44 C34 C42 C9 -0.4(9) . . . . ?
C44 C34 C42 C63 176.6(6) . . . . ?
C45 C11 C26 C37 2.7(7) . . . . ?
C45 C11 C26 B1 177.8(4) . . . . ?
C46 C23 C53 C49 -175.8(6) . . . . ?
C47 C2 C14 C56 1.3(8) . . . . ?
C47 C2 B1 C19 -157.2(4) . . . . ?
C47 C2 B1 C22 -41.4(6) . . . . ?
C47 C2 B1 C26 81.9(5) . . . . ?
C47 C52 C54 C56 -1.4(9) . . . . ?
C47 C52 C70 F14 -176.9(8) . . . . ?
C47 C52 C70 F19 -52.3(12) . . . . ?
C47 C52 C70 F21 66.2(12) . . . . ?
C50 C17 C18 C33 179.7(5) . . . . ?
C50 C17 C21 C22 178.4(4) . . . . ?
C51 C5 C9 N1 -3.2(7) . . . . ?
C51 C5 C9 C42 178.6(5) . . . . ?
C51 C5 C25 C44 179.5(5) . . . . ?
C52 C54 C56 C14 0.0(10) . . . . ?
C52 C54 C56 C74 177.8(7) . . . . ?
C53 C23 C46 C71 100.7(7) . . . . ?
C53 C23 C46 C73 -23.2(8) . . . . ?
C54 C52 C70 F14 3.1(12) . . . . ?
C54 C52 C70 F19 127.8(11) . . . . ?
C54 C52 C70 F21 -113.7(11) . . . . ?
C54 C56 C74 F13 130.1(8) . . . . ?
C54 C56 C74 F18 -122.3(8) . . . . ?
C54 C56 C74 F20 -27.9(16) . . . . ?
C54 C56 C74 F26 26.1(14) . . . . ?
B1 C2 C14 C56 174.3(5) . . . . ?
B1 C2 C47 C52 -175.8(5) . . . . ?
B1 C19 C28 C30 -176.7(5) . . . . ?
B1 C22 C31 C33 -174.5(5) . . . . ?
B1 C26 C37 C32 -176.9(4) . . . . ?
C60 C32 C35 C45 -178.0(5) . . . . ?
C60 C32 C37 C26 179.3(5) . . . . ?
C61 C36 C41 C30 -178.6(5) . . . . ?
C62 C30 C41 C36 178.0(6) . . . . ?
C69 C24 C39 C49 178.7(6) . . . . ?
C70 C52 C54 C56 178.6(6) . . . . ?
C77 C79 C80 C76 -170(3) . . . . ?
C78 C77 C79 C80 -177(4) . . . . ?
C79 C77 C78 C81 -173(3) . . . . ?
