#------------------------------------------------------------------------------
#$Date: 2021-09-14 01:15:23 +0300 (Tue, 14 Sep 2021) $
#$Revision: 269116 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/46/1564618.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_1564618
loop_
_publ_author_name
'Sun, Qingqing'
'Escobar, Luis'
'de Jong, Jorn'
'Ballester, Pablo'
_publ_section_title
;
 Self-Assembly of a Water-Soluble Endohedrally Functionalized Coordination
 Cage Including Polar Guests
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC03751J
_journal_year                    2021
_chemical_formula_sum            'C116 H101.5 B2 Cl3 F8 N12.5 O6.5 Pd'
_chemical_formula_weight         2160.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-02 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.153(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7205(9)
_cell_length_b                   25.5265(11)
_cell_length_c                   26.0308(14)
_cell_measurement_reflns_used    43306
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.7050
_cell_measurement_theta_min      2.4000
_cell_volume                     11310.0(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.12b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.12b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.12b (Rigaku OD, 2015)'
_computing_molecular_graphics
'shelXle (Hübschle, Sheldrick and Dittirch, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    Sir2019
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  '1/4chi goniometer'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_radiation_monochromator  'Confocal Max Flux optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            180539
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.698
_diffrn_reflns_theta_min         2.280
_diffrn_source                   'Microfocus rotating anode X-ray tube'
_diffrn_source_current           24
_diffrn_source_power             50
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Rigaku MicroMax-007HF'
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       Block
_exptl_crystal_F_000             4464
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.781
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1705
_refine_ls_number_reflns         28610
_refine_ls_number_restraints     809
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.1679
_refine_ls_R_factor_gt           0.0999
_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)+(0.1600P)²+16.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2861
_refine_ls_wR_factor_ref         0.3287
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15740
_reflns_number_total             28610
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc03751j3.cif
_cod_data_source_block           Qsun-CageC4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C116 H101.50 B2 Cl3 F8 N12.50 O6.50 Pd'
_cod_database_code               1564618
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.985
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 1.36134(2) 0.51491(2) 0.79206(2) 0.04616(15) Uani 1 1 d . . . . .
O1 O 1.1352(2) 0.63655(18) 0.82770(16) 0.0625(11) Uani 1 1 d . . . . .
O2 O 1.3944(2) 0.66424(14) 0.65089(15) 0.0529(9) Uani 1 1 d . . . . .
O3 O 1.2471(3) 0.49949(19) 0.57652(18) 0.0703(12) Uani 1 1 d . . . . .
O4 O 1.0539(2) 0.49352(16) 0.70580(16) 0.0560(10) Uani 1 1 d . . . . .
N1 N 1.3387(3) 0.55447(19) 0.85353(17) 0.0498(11) Uani 1 1 d . . . . .
N2 N 1.4422(2) 0.56793(17) 0.78502(17) 0.0457(10) Uani 1 1 d . . . . .
N3 N 1.3851(3) 0.47879(17) 0.72879(19) 0.0516(11) Uani 1 1 d . . . . .
N4 N 1.2758(3) 0.46477(18) 0.79735(18) 0.0496(11) Uani 1 1 d . . . . .
N5 N 0.7444(2) 0.88694(17) 0.39998(17) 0.0468(10) Uani 1 1 d . . . . .
H5 H 0.753213 0.852978 0.402411 0.056 Uiso 1 1 calc R U . . .
N6 N 0.7648(2) 0.81728(17) 0.29773(16) 0.0448(10) Uani 1 1 d . . . . .
H6 H 0.769471 0.801694 0.328618 0.054 Uiso 1 1 calc R U . . .
N7 N 0.6236(3) 0.73926(17) 0.30581(18) 0.0475(10) Uani 1 1 d . . . . .
H7 H 0.658525 0.756079 0.331089 0.057 Uiso 1 1 calc R U . . .
N8 N 0.6024(2) 0.80452(17) 0.40754(17) 0.0459(10) Uani 1 1 d . . . . .
H8 H 0.648930 0.791130 0.409612 0.055 Uiso 1 1 calc R U . . .
C1 C 1.3698(3) 0.5398(2) 0.9058(2) 0.0526(13) Uani 1 1 d . . . . .
H1 H 1.405965 0.511437 0.914322 0.063 Uiso 1 1 calc R U . . .
C2 C 1.3491(3) 0.5657(2) 0.9457(2) 0.0575(15) Uani 1 1 d . . . . .
H2 H 1.371310 0.555563 0.981849 0.069 Uiso 1 1 calc R U . . .
C3 C 1.2952(3) 0.6072(2) 0.9335(2) 0.0536(14) Uani 1 1 d . . . . .
H3 H 1.280161 0.624977 0.961176 0.064 Uiso 1 1 calc R U . . .
C4 C 1.2641(3) 0.6221(2) 0.8807(2) 0.0546(14) Uani 1 1 d . . . . .
C5 C 1.2879(3) 0.5944(2) 0.8418(2) 0.0481(12) Uani 1 1 d . . . . .
H5A H 1.267186 0.604376 0.805433 0.058 Uiso 1 1 calc R U . . .
C6 C 1.2025(4) 0.6634(3) 0.8618(2) 0.0584(14) Uani 1 1 d . . . . .
H6A H 1.188876 0.679819 0.892469 0.070 Uiso 1 1 calc R U . . .
H6B H 1.221270 0.690891 0.841544 0.070 Uiso 1 1 calc R U . . .
C7 C 1.0821(3) 0.6632(3) 0.7886(2) 0.0572(15) Uani 1 1 d . . . . .
C8 C 1.0839(4) 0.7177(3) 0.7808(2) 0.0593(15) Uani 1 1 d . . . . .
H8A H 1.122350 0.738912 0.804397 0.071 Uiso 1 1 calc R U . . .
C9 C 1.0280(4) 0.7396(3) 0.7379(2) 0.0629(16) Uani 1 1 d . . . . .
H9 H 1.030000 0.776064 0.731080 0.075 Uiso 1 1 calc R U . . .
C10 C 0.9697(4) 0.7095(3) 0.7050(2) 0.0671(18) Uani 1 1 d . . . . .
C11 C 0.9671(4) 0.6559(3) 0.7130(2) 0.0636(16) Uani 1 1 d . . . . .
H11 H 0.927031 0.635195 0.690185 0.076 Uiso 1 1 calc R U . . .
C12 C 1.0235(3) 0.6329(3) 0.7547(2) 0.0592(15) Uani 1 1 d . . . . .
H12 H 1.022233 0.596176 0.760178 0.071 Uiso 1 1 calc R U . . .
C13 C 0.9135(4) 0.7340(3) 0.6598(3) 0.076(2) Uani 1 1 d . . . . .
C14 C 0.8687(4) 0.7574(3) 0.6232(3) 0.077(2) Uani 1 1 d . . . . .
C15 C 0.8176(4) 0.7874(3) 0.5815(2) 0.0676(18) Uani 1 1 d . . . . .
C16 C 0.8457(4) 0.8315(3) 0.5608(2) 0.0684(18) Uani 1 1 d . . . . .
H16 H 0.899689 0.840608 0.573374 0.082 Uiso 1 1 calc R U . . .
C17 C 0.7940(4) 0.8626(3) 0.5213(2) 0.0598(15) Uani 1 1 d . . . . .
H17 H 0.813652 0.892218 0.506981 0.072 Uiso 1 1 calc R U . . .
C18 C 0.7152(3) 0.8502(2) 0.5034(2) 0.0530(14) Uani 1 1 d . . . . .
C19 C 0.6888(4) 0.8071(3) 0.5245(2) 0.0592(15) Uani 1 1 d . . . . .
H19 H 0.634421 0.798808 0.513066 0.071 Uiso 1 1 calc R U . . .
C20 C 0.7397(4) 0.7746(3) 0.5626(2) 0.0644(16) Uani 1 1 d . . . . .
H20 H 0.720088 0.743946 0.575063 0.077 Uiso 1 1 calc R U . . .
C21 C 1.5202(3) 0.5616(3) 0.8087(2) 0.0570(15) Uani 1 1 d . . . . .
H21 H 1.537192 0.533712 0.833381 0.068 Uiso 1 1 calc R U . . .
C22 C 1.5755(3) 0.5946(3) 0.7980(2) 0.0588(15) Uani 1 1 d . . . . .
H22 H 1.629811 0.589369 0.814988 0.071 Uiso 1 1 calc R U . . .
C23 C 1.5509(3) 0.6360(2) 0.7618(2) 0.0535(14) Uani 1 1 d . . . . .
H23 H 1.588048 0.658954 0.753537 0.064 Uiso 1 1 calc R U . . .
C24 C 1.4713(3) 0.6428(2) 0.7385(2) 0.0490(13) Uani 1 1 d . . . . .
C25 C 1.4190(3) 0.6086(2) 0.7510(2) 0.0468(12) Uani 1 1 d . . . . .
H25 H 1.364377 0.613734 0.735020 0.056 Uiso 1 1 calc R U . . .
C26 C 1.4408(3) 0.6870(2) 0.6993(2) 0.0523(13) Uani 1 1 d . . . . .
H26A H 1.408627 0.711398 0.714011 0.063 Uiso 1 1 calc R U . . .
H26B H 1.485193 0.706815 0.692684 0.063 Uiso 1 1 calc R U . . .
C27 C 1.3450(3) 0.6967(2) 0.6153(2) 0.0486(12) Uani 1 1 d . . . . .
C28 C 1.3363(3) 0.7502(2) 0.6229(2) 0.0492(12) Uani 1 1 d . . . . .
H28 H 1.369571 0.767597 0.653007 0.059 Uiso 1 1 calc R U . . .
C29 C 1.2782(3) 0.7777(2) 0.5859(2) 0.0555(14) Uani 1 1 d . . . . .
H29 H 1.271458 0.813954 0.591533 0.067 Uiso 1 1 calc R U . . .
C30 C 1.2300(3) 0.7538(2) 0.5411(2) 0.0513(13) Uani 1 1 d . . . . .
C31 C 1.2426(4) 0.7011(3) 0.5326(2) 0.0607(15) Uani 1 1 d . . . . .
H31 H 1.210905 0.684451 0.501409 0.073 Uiso 1 1 calc R U . . .
C32 C 1.2997(4) 0.6725(3) 0.5682(2) 0.0600(15) Uani 1 1 d . . . . .
H32 H 1.308447 0.636822 0.561076 0.072 Uiso 1 1 calc R U . . .
C33 C 1.1648(3) 0.7822(3) 0.5059(2) 0.0573(14) Uani 1 1 d . . . . .
C34 C 1.1077(3) 0.8035(3) 0.4781(2) 0.0557(14) Uani 1 1 d . . . . .
C35 C 1.0374(3) 0.8262(2) 0.4440(2) 0.0546(14) Uani 1 1 d . . . . .
C36 C 0.9968(3) 0.8655(2) 0.4635(2) 0.0555(14) Uani 1 1 d . . . . .
H36 H 1.015700 0.876754 0.499585 0.067 Uiso 1 1 calc R U . . .
C37 C 0.9296(3) 0.8878(2) 0.4303(2) 0.0538(14) Uani 1 1 d . . . . .
H37 H 0.902608 0.913891 0.444334 0.065 Uiso 1 1 calc R U . . .
C38 C 0.9003(3) 0.8728(2) 0.3766(2) 0.0512(13) Uani 1 1 d . . . . .
C39 C 0.9413(3) 0.8338(2) 0.3580(2) 0.0525(13) Uani 1 1 d . . . . .
H39 H 0.922965 0.822872 0.321747 0.063 Uiso 1 1 calc R U . . .
C40 C 1.0082(3) 0.8104(2) 0.3911(2) 0.0544(14) Uani 1 1 d . . . . .
H40 H 1.034052 0.783463 0.377395 0.065 Uiso 1 1 calc R U . . .
C41 C 1.4487(4) 0.4486(2) 0.7350(2) 0.0587(15) Uani 1 1 d . . . . .
H41 H 1.475104 0.436232 0.769738 0.070 Uiso 1 1 calc R U . . .
C42 C 1.4771(4) 0.4350(3) 0.6930(3) 0.0633(16) Uani 1 1 d . . . . .
H42 H 1.522932 0.414028 0.698870 0.076 Uiso 1 1 calc R U . . .
C43 C 1.4384(4) 0.4521(2) 0.6419(2) 0.0612(15) Uani 1 1 d . . . . .
H43 H 1.457716 0.442969 0.612551 0.073 Uiso 1 1 calc R U . . .
C44 C 1.3722(4) 0.4823(2) 0.6340(2) 0.0557(14) Uani 1 1 d . . . . .
C45 C 1.3462(3) 0.4955(2) 0.6786(2) 0.0527(14) Uani 1 1 d . . . . .
H45 H 1.300611 0.516625 0.673790 0.063 Uiso 1 1 calc R U . . .
C46 C 1.3276(4) 0.5027(3) 0.5806(2) 0.0606(15) Uani 1 1 d . . . . .
H46A H 1.342466 0.539598 0.576612 0.073 Uiso 1 1 calc R U . . .
H46B H 1.339862 0.481753 0.551932 0.073 Uiso 1 1 calc R U . . .
C47 C 1.1945(4) 0.5260(2) 0.5343(2) 0.0588(15) Uani 1 1 d . . . . .
C48 C 1.2139(4) 0.5473(2) 0.4922(3) 0.0650(17) Uani 1 1 d . . . . .
H48 H 1.266680 0.546453 0.490460 0.078 Uiso 1 1 calc R U . . .
C49 C 1.1561(4) 0.5702(3) 0.4520(3) 0.0674(17) Uani 1 1 d . . . . .
H49 H 1.169838 0.584662 0.422166 0.081 Uiso 1 1 calc R U . . .
C50 C 1.0787(4) 0.5730(2) 0.4533(2) 0.0624(16) Uani 1 1 d . . . . .
C51 C 1.0601(4) 0.5494(3) 0.4967(3) 0.0765(19) Uani 1 1 d . . . . .
H51 H 1.007568 0.549791 0.498980 0.092 Uiso 1 1 calc R U . . .
C52 C 1.1192(5) 0.5251(3) 0.5367(3) 0.079(2) Uani 1 1 d . . . . .
H52 H 1.106398 0.507917 0.565551 0.095 Uiso 1 1 calc R U . . .
C53 C 1.0158(4) 0.5962(2) 0.4111(3) 0.0634(16) Uani 1 1 d . . . . .
C54 C 0.9624(4) 0.6156(2) 0.3788(2) 0.0585(15) Uani 1 1 d . . . . .
C55 C 0.8985(4) 0.6429(2) 0.3409(2) 0.0551(14) Uani 1 1 d . . . . .
C56 C 0.9141(4) 0.6864(2) 0.3130(3) 0.0588(15) Uani 1 1 d . . . . .
H56 H 0.966981 0.695623 0.315727 0.071 Uiso 1 1 calc R U . . .
C57 C 0.8539(4) 0.7160(3) 0.2817(2) 0.0572(15) Uani 1 1 d . . . . .
H57 H 0.865624 0.746075 0.263895 0.069 Uiso 1 1 calc R U . . .
C58 C 0.7748(3) 0.7022(2) 0.2758(2) 0.0502(13) Uani 1 1 d . . . . .
C59 C 0.7598(4) 0.6569(2) 0.3002(2) 0.0547(14) Uani 1 1 d . . . . .
H59 H 0.706947 0.645757 0.294642 0.066 Uiso 1 1 calc R U . . .
C60 C 0.8197(4) 0.6274(2) 0.3324(2) 0.0538(14) Uani 1 1 d . . . . .
H60 H 0.807822 0.596444 0.348887 0.065 Uiso 1 1 calc R U . . .
C61 C 1.2904(3) 0.4258(2) 0.8342(2) 0.0501(13) Uani 1 1 d . . . . .
H61 H 1.343166 0.419047 0.854108 0.060 Uiso 1 1 calc R U . . .
C62 C 1.2311(3) 0.3958(2) 0.8434(2) 0.0530(13) Uani 1 1 d . . . . .
H62 H 1.243283 0.368388 0.869073 0.064 Uiso 1 1 calc R U . . .
C63 C 1.1534(3) 0.4055(2) 0.8155(2) 0.0512(13) Uani 1 1 d . . . . .
H63 H 1.112051 0.385575 0.822483 0.061 Uiso 1 1 calc R U . . .
C64 C 1.1372(3) 0.4452(2) 0.7769(2) 0.0492(12) Uani 1 1 d . . . . .
C65 C 1.1995(3) 0.4738(2) 0.7694(2) 0.0459(12) Uani 1 1 d . . . . .
H65 H 1.188652 0.501065 0.743522 0.055 Uiso 1 1 calc R U . . .
C66 C 1.0532(3) 0.4576(2) 0.7477(2) 0.0556(14) Uani 1 1 d . . . . .
H66A H 1.024924 0.425168 0.732549 0.067 Uiso 1 1 calc R U . . .
H66B H 1.026208 0.473364 0.772481 0.067 Uiso 1 1 calc R U . . .
C67 C 0.9832(3) 0.5121(2) 0.6732(2) 0.0497(13) Uani 1 1 d . . . . .
C68 C 0.9101(3) 0.5027(2) 0.6814(2) 0.0527(13) Uani 1 1 d . . . . .
H68 H 0.905944 0.481648 0.710608 0.063 Uiso 1 1 calc R U . . .
C69 C 0.8436(3) 0.5243(2) 0.6468(2) 0.0531(13) Uani 1 1 d . . . . .
H69 H 0.793490 0.517543 0.651986 0.064 Uiso 1 1 calc R U . . .
C70 C 0.8494(3) 0.5555(2) 0.6048(2) 0.0504(13) Uani 1 1 d . . . . .
C71 C 0.9226(4) 0.5629(2) 0.5963(2) 0.0583(15) Uani 1 1 d . . . . .
H71 H 0.926979 0.582771 0.566439 0.070 Uiso 1 1 calc R U . . .
C72 C 0.9897(4) 0.5415(3) 0.6312(2) 0.0596(15) Uani 1 1 d . . . . .
H72 H 1.039796 0.547319 0.625569 0.072 Uiso 1 1 calc R U . . .
C73 C 0.7824(3) 0.5801(2) 0.5680(2) 0.0556(14) Uani 1 1 d . . . . .
C74 C 0.7334(4) 0.6036(2) 0.5339(2) 0.0587(15) Uani 1 1 d . . . . .
C75 C 0.6809(3) 0.6330(2) 0.4915(2) 0.0540(14) Uani 1 1 d . . . . .
C76 C 0.6933(3) 0.6319(2) 0.4411(2) 0.0531(13) Uani 1 1 d . . . . .
H76 H 0.734681 0.611446 0.434945 0.064 Uiso 1 1 calc R U . . .
C77 C 0.6443(3) 0.6612(2) 0.3992(2) 0.0525(13) Uani 1 1 d . . . . .
H77 H 0.652881 0.660093 0.364784 0.063 Uiso 1 1 calc R U . . .
C78 C 0.5837(3) 0.6917(2) 0.4072(2) 0.0516(13) Uani 1 1 d . . . . .
C79 C 0.5711(4) 0.6912(3) 0.4569(3) 0.0715(19) Uani 1 1 d . . . . .
H79 H 0.528498 0.710776 0.462454 0.086 Uiso 1 1 calc R U . . .
C80 C 0.6185(4) 0.6629(3) 0.4992(3) 0.0732(19) Uani 1 1 d . . . . .
H80 H 0.608762 0.663789 0.533253 0.088 Uiso 1 1 calc R U . . .
C81 C 0.6575(3) 0.8853(2) 0.4620(2) 0.0512(13) Uani 1 1 d . . . . .
C82 C 0.6231(4) 0.9264(3) 0.4938(3) 0.0692(18) Uani 1 1 d . . . . .
H82A H 0.581072 0.946192 0.469003 0.104 Uiso 1 1 calc R U . . .
H82B H 0.664778 0.950498 0.512534 0.104 Uiso 1 1 calc R U . . .
H82C H 0.601883 0.908287 0.519985 0.104 Uiso 1 1 calc R U . . .
C83 C 0.6983(3) 0.9135(2) 0.4261(2) 0.0469(12) Uani 1 1 d . . . . .
C84 C 0.6982(3) 0.9655(2) 0.4118(2) 0.0553(14) Uani 1 1 d . . . . .
H84 H 0.671213 0.993091 0.423702 0.066 Uiso 1 1 calc R U . . .
C85 C 0.7455(3) 0.9703(2) 0.3763(3) 0.0584(15) Uani 1 1 d . . . . .
H85 H 0.755649 1.001808 0.359876 0.070 Uiso 1 1 calc R U . . .
C86 C 0.7748(3) 0.9205(2) 0.3696(2) 0.0507(13) Uani 1 1 d . . . . .
C87 C 0.8301(3) 0.9020(2) 0.3386(2) 0.0477(12) Uani 1 1 d . . . . .
C88 C 0.8643(4) 0.9505(2) 0.3170(3) 0.0602(15) Uani 1 1 d . . . . .
H88A H 0.821680 0.969890 0.292261 0.090 Uiso 1 1 calc R U . . .
H88B H 0.902244 0.938988 0.298234 0.090 Uiso 1 1 calc R U . . .
H88C H 0.890673 0.973258 0.346964 0.090 Uiso 1 1 calc R U . . .
C89 C 0.7881(3) 0.8678(2) 0.2916(2) 0.0491(12) Uani 1 1 d . . . . .
C90 C 0.7674(4) 0.8783(3) 0.2373(2) 0.0598(15) Uani 1 1 d . . . . .
H90 H 0.773973 0.910742 0.221110 0.072 Uiso 1 1 calc R U . . .
C91 C 0.7348(4) 0.8320(3) 0.2102(2) 0.0628(16) Uani 1 1 d . . . . .
H91 H 0.717222 0.827464 0.172536 0.075 Uiso 1 1 calc R U . . .
C92 C 0.7328(3) 0.7946(2) 0.2478(2) 0.0505(13) Uani 1 1 d . . . . .
C93 C 0.7073(3) 0.7370(2) 0.2419(2) 0.0531(14) Uani 1 1 d . . . . .
C94 C 0.6951(4) 0.7227(3) 0.1817(2) 0.0675(18) Uani 1 1 d . . . . .
H94A H 0.654158 0.745084 0.159269 0.101 Uiso 1 1 calc R U . . .
H94B H 0.679196 0.685886 0.175910 0.101 Uiso 1 1 calc R U . . .
H94C H 0.744422 0.728022 0.172349 0.101 Uiso 1 1 calc R U . . .
C95 C 0.6330(3) 0.7274(2) 0.2562(2) 0.0517(13) Uani 1 1 d . . . . .
C96 C 0.5650(4) 0.7021(2) 0.2287(2) 0.0584(15) Uani 1 1 d . . . . .
H96 H 0.553545 0.689246 0.193070 0.070 Uiso 1 1 calc R U . . .
C97 C 0.5160(3) 0.6985(2) 0.2623(3) 0.0587(15) Uani 1 1 d . . . . .
H97 H 0.465488 0.682711 0.253257 0.070 Uiso 1 1 calc R U . . .
C98 C 0.5525(3) 0.7214(2) 0.3107(2) 0.0490(13) Uani 1 1 d . . . . .
C99 C 0.5292(3) 0.7248(2) 0.3615(2) 0.0528(13) Uani 1 1 d . . . . .
C100 C 0.4432(3) 0.7045(3) 0.3509(3) 0.0659(17) Uani 1 1 d . . . . .
H10A H 0.407558 0.727509 0.325033 0.099 Uiso 1 1 calc R U . . .
H10B H 0.428448 0.704493 0.384520 0.099 Uiso 1 1 calc R U . . .
H10C H 0.439576 0.668830 0.336592 0.099 Uiso 1 1 calc R U . . .
C101 C 0.5325(3) 0.7812(2) 0.3825(2) 0.0483(12) Uani 1 1 d . . . . .
C102 C 0.4740(3) 0.8151(2) 0.3852(3) 0.0601(15) Uani 1 1 d . . . . .
H102 H 0.419169 0.809553 0.370533 0.072 Uiso 1 1 calc R U . . .
C103 C 0.5096(3) 0.8599(2) 0.4138(3) 0.0571(15) Uani 1 1 d . . . . .
H103 H 0.483081 0.890145 0.421123 0.069 Uiso 1 1 calc R U . . .
C104 C 0.5899(3) 0.8519(2) 0.4291(2) 0.0470(12) Uani 1 1 d . . . . .
O1B O 0.7687(2) 0.77220(13) 0.40370(14) 0.0446(8) Uani 1 1 d D . . . .
O2B O 1.2188(2) 0.58599(17) 0.69911(17) 0.0666(11) Uani 1 1 d D . . . .
C3B C 0.9903(3) 0.7148(2) 0.5362(2) 0.0595(15) Uani 1 1 d D . . . .
H3BA H 1.031079 0.730225 0.521416 0.071 Uiso 0.65 1 calc R U P A 1
H3BB H 0.969713 0.742994 0.554642 0.071 Uiso 0.65 1 calc R U P A 1
H3BC H 1.010615 0.739758 0.514160 0.071 Uiso 0.35 1 calc R U P B 2
H3BD H 0.980670 0.734928 0.566251 0.071 Uiso 0.35 1 calc R U P B 2
C5B C 1.1033(3) 0.6891(2) 0.6175(2) 0.0564(14) Uani 1 1 d D . . . .
H5BA H 1.145376 0.693288 0.599457 0.068 Uiso 0.65 1 calc R U P C 1
H5BB H 1.095780 0.723423 0.633101 0.068 Uiso 0.65 1 calc R U P C 1
H5BC H 1.127538 0.724233 0.618682 0.068 Uiso 0.35 1 calc R U P D 2
H5BD H 1.069512 0.688660 0.641992 0.068 Uiso 0.35 1 calc R U P D 2
N1B N 0.8826(4) 0.7332(3) 0.4530(3) 0.0562(19) Uani 0.65 1 d D U P E 1
H1B H 0.910992 0.751750 0.436774 0.067 Uiso 0.65 1 calc R U P E 1
C1B C 0.8036(4) 0.7446(3) 0.4405(3) 0.0440(18) Uani 0.65 1 d D U P E 1
H1BA H 0.774346 0.729842 0.462469 0.053 Uiso 0.65 1 calc R U P E 1
C2B C 0.9233(6) 0.6936(4) 0.4901(4) 0.068(3) Uani 0.65 1 d D U P E 1
H2BA H 0.945007 0.667156 0.470249 0.082 Uiso 0.65 1 calc R U P E 1
H2BB H 0.884905 0.675553 0.505304 0.082 Uiso 0.65 1 calc R U P E 1
C4B C 1.0269(4) 0.6736(4) 0.5758(4) 0.052(2) Uani 0.65 1 d D U P E 1
H4BA H 1.037599 0.642573 0.556048 0.062 Uiso 0.65 1 calc R U P E 1
H4BB H 0.988239 0.662831 0.594894 0.062 Uiso 0.65 1 calc R U P E 1
C6B C 1.1939(5) 0.6191(4) 0.6664(4) 0.051(2) Uani 0.65 1 d D U P E 1
H6BA H 1.222974 0.624247 0.641188 0.061 Uiso 0.65 1 calc R U P E 1
N2B N 1.1281(4) 0.6513(3) 0.6598(3) 0.0585(19) Uani 0.65 1 d D U P E 1
H2B H 1.100167 0.648241 0.682841 0.070 Uiso 0.65 1 calc R U P E 1
N1B' N 0.8569(11) 0.7350(7) 0.4740(7) 0.080(5) Uani 0.35 1 d D U P E 2
H1B' H 0.842519 0.757958 0.494640 0.096 Uiso 0.35 1 calc R U P E 2
C1B' C 0.8246(9) 0.7427(7) 0.4182(6) 0.053(4) Uani 0.35 1 d D U P E 2
H1BB H 0.845812 0.725440 0.392962 0.064 Uiso 0.35 1 calc R U P E 2
C2B' C 0.9106(8) 0.6944(7) 0.5018(10) 0.068(3) Uani 0.35 1 d D U P E 2
H2BC H 0.920020 0.669589 0.474985 0.082 Uiso 0.35 1 calc R U P E 2
H2BD H 0.884983 0.674635 0.525069 0.082 Uiso 0.35 1 calc R U P E 2
C4B' C 1.0557(10) 0.6750(7) 0.5599(4) 0.050(4) Uani 0.35 1 d D U P E 2
H4BC H 1.091729 0.673288 0.536880 0.060 Uiso 0.35 1 calc R U P E 2
H4BD H 1.032073 0.639849 0.559967 0.060 Uiso 0.35 1 calc R U P E 2
C6B' C 1.1734(9) 0.6206(6) 0.6824(6) 0.041(4) Uani 0.35 1 d D U P E 2
H6B' H 1.140340 0.631519 0.703502 0.049 Uiso 0.35 1 calc R U P E 2
N2B' N 1.1653(8) 0.6471(5) 0.6321(5) 0.055(3) Uani 0.35 1 d D U P E 2
H2B' H 1.194987 0.639149 0.611187 0.065 Uiso 0.35 1 calc R U P E 2
Cl1R Cl 1.1564(2) 0.50455(15) 0.98958(13) 0.1048(10) Uani 0.75 1 d D . P F 1
Cl2R Cl 1.0338(2) 0.45030(13) 0.90893(16) 0.1131(11) Uani 0.75 1 d D . P F 1
Cl3R Cl 1.09358(17) 0.54844(11) 0.88391(11) 0.0872(7) Uani 0.75 1 d D . P F 1
C1R C 1.0712(4) 0.5112(2) 0.9353(2) 0.098(3) Uani 0.75 1 d D . P F 1
H1R H 1.030095 0.530031 0.947770 0.117 Uiso 0.75 1 calc R U P F 1
Cl4R Cl 1.0168(6) 0.4880(4) 0.9521(4) 0.101(3) Uani 0.25 1 d D U P G 2
Cl5R Cl 1.1359(7) 0.5021(4) 0.8891(5) 0.116(3) Uani 0.25 1 d D U P G 2
Cl6R Cl 1.1648(8) 0.5472(6) 0.9940(5) 0.137(4) Uani 0.25 1 d D U P G 2
C1R' C 1.0916(9) 0.5252(8) 0.9368(6) 0.098(3) Uani 0.25 1 d D U P G 2
H1R' H 1.064401 0.558052 0.920633 0.117 Uiso 0.25 1 calc R U P G 2
N1S N 0.7138(4) 0.2025(3) 0.7403(3) 0.0804(17) Uani 1 1 d . . . . .
C1S C 0.7373(4) 0.2422(4) 0.7541(3) 0.0741(19) Uani 1 1 d . . . . .
C2S C 0.7687(6) 0.2949(4) 0.7732(4) 0.109(3) Uani 1 1 d . . . . .
H2SA H 0.779396 0.314449 0.743603 0.163 Uiso 1 1 calc R U . . .
H2SB H 0.817440 0.291055 0.802135 0.163 Uiso 1 1 calc R U . . .
H2SC H 0.729953 0.313997 0.786529 0.163 Uiso 1 1 calc R U . . .
B1C B 0.4779(6) 0.9185(4) 0.5935(4) 0.065(2) Uani 0.7 1 d D U P H 1
F1C F 0.4831(4) 0.9567(3) 0.5573(3) 0.0931(18) Uani 0.7 1 d D U P H 1
F2C F 0.3994(5) 0.9019(4) 0.5779(3) 0.078(2) Uani 0.7 1 d D U P H 1
F3C F 0.5321(6) 0.8808(4) 0.5947(4) 0.086(3) Uani 0.7 1 d D U P H 1
F4C F 0.4996(5) 0.9474(3) 0.6392(3) 0.109(2) Uani 0.7 1 d D U P H 1
B2C B 0.4712(12) 0.9214(8) 0.6057(8) 0.086(6) Uani 0.2 1 d D U P I 2
F5C F 0.5124(16) 0.9674(9) 0.6078(12) 0.105(6) Uani 0.2 1 d D U P I 2
F6C F 0.4096(14) 0.9169(11) 0.5587(8) 0.088(6) Uani 0.2 1 d D U P I 2
F7C F 0.5164(14) 0.8787(9) 0.6218(10) 0.093(6) Uani 0.2 1 d D U P I 2
F8C F 0.4400(12) 0.9303(9) 0.6471(7) 0.078(4) Uani 0.2 1 d D U P I 2
B3C B 0.4656(17) 0.9077(10) 0.6035(9) 0.041(6) Uani 0.1 1 d D U P J 3
F9C F 0.473(2) 0.9614(9) 0.6045(16) 0.059(6) Uani 0.1 1 d D U P J 3
F10C F 0.398(2) 0.8940(15) 0.5630(12) 0.032(6) Uani 0.1 1 d D U P J 3
F11C F 0.531(2) 0.8794(17) 0.6047(19) 0.040(7) Uani 0.1 1 d D U P J 3
F12C F 0.4532(15) 0.8927(11) 0.6506(8) 0.042(5) Uani 0.1 1 d D U P J 3
N1U N 0.5306(5) 0.7214(4) 0.5858(4) 0.087(2) Uani 0.75 1 d . U P K 1
C1U C 0.4893(6) 0.7502(4) 0.5572(4) 0.069(2) Uani 0.75 1 d . U P K 1
C2U C 0.4341(13) 0.7830(9) 0.5241(8) 0.102(8) Uani 0.75 1 d . U P K 1
H2UA H 0.393019 0.761762 0.500063 0.123 Uiso 0.75 1 calc R U P K 1
H2UB H 0.459781 0.804764 0.502926 0.123 Uiso 0.75 1 calc R U P K 1
H2UC H 0.410509 0.805460 0.545950 0.123 Uiso 0.75 1 calc R U P K 1
N1U' N 0.3236(13) 0.7498(10) 0.4404(9) 0.083(7) Uani 0.25 1 d D U P L 2
C1U' C 0.3759(14) 0.7635(10) 0.4751(9) 0.064(6) Uani 0.25 1 d D U P L 2
C2U' C 0.4400(19) 0.7868(15) 0.5188(13) 0.038(7) Uani 0.25 1 d D U P L 2
H2UD H 0.487467 0.790341 0.506872 0.045 Uiso 0.25 1 calc R U P L 2
H2UE H 0.450914 0.763962 0.550339 0.045 Uiso 0.25 1 calc R U P L 2
H2UF H 0.423615 0.821374 0.528101 0.045 Uiso 0.25 1 calc R U P L 2
B1D B 0.7180(10) 0.4347(5) 0.7155(7) 0.120(3) Uani 0.3 1 d G U P M 1
F1D F 0.7011(12) 0.4884(6) 0.7031(8) 0.123(5) Uani 0.3 1 d G U P M 1
F2D F 0.7192(16) 0.4314(9) 0.7692(8) 0.162(6) Uani 0.3 1 d G U P M 1
F3D F 0.7845(13) 0.4211(9) 0.7028(10) 0.159(6) Uani 0.3 1 d G U P M 1
B2D B 0.7013(10) 0.4473(6) 0.7211(7) 0.120(3) Uani 0.3 1 d D U P M 2
F5D F 0.6730(14) 0.4787(8) 0.6770(8) 0.137(6) Uani 0.3 1 d D U P M 2
F6D F 0.6654(11) 0.4638(8) 0.7598(7) 0.119(4) Uani 0.3 1 d D U P M 2
F7D F 0.7793(8) 0.4376(7) 0.7376(8) 0.113(4) Uani 0.3 1 d D U P M 2
F4D F 0.6677(5) 0.3995(3) 0.7076(4) 0.116(2) Uani 0.6 1 d D U P . .
B1E B 0.8896(13) 0.3729(8) 0.8552(9) 0.108(6) Uani 0.2 1 d D U P N 1
F1E F 0.9345(16) 0.3975(11) 0.8271(11) 0.134(7) Uani 0.2 1 d D U P N 1
F2E F 0.9321(12) 0.3289(7) 0.8793(9) 0.089(5) Uani 0.2 1 d D U P N 1
F3E F 0.8537(11) 0.3970(7) 0.8882(8) 0.086(5) Uani 0.2 1 d D U P N 1
F4E F 0.8300(15) 0.3525(11) 0.8154(10) 0.135(6) Uani 0.2 1 d D U P N 1
B2E B 0.9320(16) 0.3825(10) 0.8329(10) 0.147(7) Uani 0.2 1 d D U P O 2
F5E F 0.9867(18) 0.4184(12) 0.8598(13) 0.155(8) Uani 0.2 1 d D U P O 2
F6E F 0.9058(19) 0.3527(12) 0.8697(11) 0.139(7) Uani 0.2 1 d D U P O 2
F7E F 0.9498(18) 0.3611(11) 0.7902(11) 0.143(7) Uani 0.2 1 d D U P O 2
F8E F 0.8768(17) 0.4158(12) 0.8034(12) 0.147(7) Uani 0.2 1 d D U P O 2
O1W O 0.3445(6) 0.8766(4) 0.6758(4) 0.084(3) Uani 0.5 1 d . . P P 1
H1WA H 0.384313 0.886573 0.661084 0.127 Uiso 0.5 1 d R U P P 1
H1WB H 0.337402 0.902355 0.695247 0.127 Uiso 0.5 1 d R U P P 1
N1T N 0.2409(13) 0.6995(9) 0.3804(10) 0.086(6) Uani 0.25 1 d D U P Q 1
C1T C 0.2846(14) 0.6705(10) 0.4068(12) 0.087(7) Uani 0.25 1 d D U P Q 1
C2T C 0.3379(13) 0.6276(10) 0.4344(13) 0.081(7) Uani 0.25 1 d D U P Q 1
H2TA H 0.349489 0.604286 0.407680 0.122 Uiso 0.25 1 calc R U P Q 1
H2TB H 0.312190 0.607613 0.456955 0.122 Uiso 0.25 1 calc R U P Q 1
H2TC H 0.386882 0.642748 0.456705 0.122 Uiso 0.25 1 calc R U P Q 1
N1Q N 0.5654(12) 0.5875(8) 0.6312(7) 0.065(5) Uani 0.25 1 d D U P R 2
C1Q C 0.5109(13) 0.5832(13) 0.5950(9) 0.084(8) Uani 0.25 1 d D U P R 2
C2Q C 0.4475(14) 0.5810(13) 0.5434(9) 0.084(8) Uani 0.25 1 d D U P R 2
H2QA H 0.452636 0.610954 0.521095 0.126 Uiso 0.25 1 calc R U P R 2
H2QB H 0.396155 0.582202 0.550656 0.126 Uiso 0.25 1 calc R U P R 2
H2QC H 0.452201 0.548376 0.524715 0.126 Uiso 0.25 1 calc R U P R 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 Pd1 N4 176.85(18) . . ?
N2 Pd1 N1 92.25(18) . . ?
N4 Pd1 N1 86.81(18) . . ?
N2 Pd1 N3 85.31(18) . . ?
N4 Pd1 N3 95.54(19) . . ?
N1 Pd1 N3 177.07(18) . . ?
C7 O1 C6 120.2(5) . . ?
C27 O2 C26 117.2(4) . . ?
C47 O3 C46 118.1(5) . . ?
C67 O4 C66 119.3(4) . . ?
C5 N1 C1 119.6(5) . . ?
C5 N1 Pd1 118.0(4) . . ?
C1 N1 Pd1 122.3(4) . . ?
C25 N2 C21 118.3(5) . . ?
C25 N2 Pd1 118.7(3) . . ?
C21 N2 Pd1 122.6(4) . . ?
C41 N3 C45 118.7(5) . . ?
C41 N3 Pd1 121.4(4) . . ?
C45 N3 Pd1 118.1(4) . . ?
C61 N4 C65 117.9(5) . . ?
C61 N4 Pd1 120.9(4) . . ?
C65 N4 Pd1 120.5(4) . . ?
C86 N5 C83 111.0(5) . . ?
C86 N5 H5 124.5 . . ?
C83 N5 H5 124.5 . . ?
C89 N6 C92 109.8(4) . . ?
C89 N6 H6 125.1 . . ?
C92 N6 H6 125.1 . . ?
C98 N7 C95 111.5(5) . . ?
C98 N7 H7 124.3 . . ?
C95 N7 H7 124.3 . . ?
C101 N8 C104 110.5(4) . . ?
C101 N8 H8 124.8 . . ?
C104 N8 H8 124.8 . . ?
C2 C1 N1 120.2(6) . . ?
C2 C1 H1 119.9 . . ?
N1 C1 H1 119.9 . . ?
C1 C2 C3 120.3(5) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 119.3(6) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 117.8(6) . . ?
C3 C4 C6 124.8(6) . . ?
C5 C4 C6 117.2(5) . . ?
N1 C5 C4 122.7(5) . . ?
N1 C5 H5A 118.6 . . ?
C4 C5 H5A 118.6 . . ?
O1 C6 C4 105.7(5) . . ?
O1 C6 H6A 110.6 . . ?
C4 C6 H6A 110.6 . . ?
O1 C6 H6B 110.6 . . ?
C4 C6 H6B 110.6 . . ?
H6A C6 H6B 108.7 . . ?
O1 C7 C12 115.8(6) . . ?
O1 C7 C8 124.2(6) . . ?
C12 C7 C8 119.9(6) . . ?
C9 C8 C7 118.4(6) . . ?
C9 C8 H8A 120.8 . . ?
C7 C8 H8A 120.8 . . ?
C10 C9 C8 121.2(6) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 120.5(6) . . ?
C9 C10 C13 119.2(7) . . ?
C11 C10 C13 120.2(7) . . ?
C12 C11 C10 119.3(6) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C7 120.6(7) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C14 C13 C10 176.0(9) . . ?
C13 C14 C15 177.0(9) . . ?
C20 C15 C16 119.0(6) . . ?
C20 C15 C14 120.6(7) . . ?
C16 C15 C14 120.4(7) . . ?
C15 C16 C17 120.3(6) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 120.3(7) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 118.5(6) . . ?
C19 C18 C81 120.8(5) . . ?
C17 C18 C81 120.7(6) . . ?
C18 C19 C20 122.1(6) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
C15 C20 C19 119.8(7) . . ?
C15 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
N2 C21 C22 121.8(5) . . ?
N2 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C23 119.4(5) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 118.6(5) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C25 C24 C23 119.3(5) . . ?
C25 C24 C26 119.5(5) . . ?
C23 C24 C26 121.2(5) . . ?
N2 C25 C24 122.6(5) . . ?
N2 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
O2 C26 C24 107.5(4) . . ?
O2 C26 H26A 110.2 . . ?
C24 C26 H26A 110.2 . . ?
O2 C26 H26B 110.2 . . ?
C24 C26 H26B 110.2 . . ?
H26A C26 H26B 108.5 . . ?
O2 C27 C28 125.1(5) . . ?
O2 C27 C32 115.2(5) . . ?
C28 C27 C32 119.7(5) . . ?
C29 C28 C27 119.1(5) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C30 C29 C28 121.9(6) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C29 C30 C31 118.2(5) . . ?
C29 C30 C33 120.6(6) . . ?
C31 C30 C33 121.1(6) . . ?
C32 C31 C30 121.8(6) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C31 C32 C27 119.1(6) . . ?
C31 C32 H32 120.5 . . ?
C27 C32 H32 120.5 . . ?
C34 C33 C30 175.6(7) . . ?
C33 C34 C35 176.9(7) . . ?
C40 C35 C36 118.4(5) . . ?
C40 C35 C34 121.1(6) . . ?
C36 C35 C34 120.5(5) . . ?
C37 C36 C35 120.4(6) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 121.7(6) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
C39 C38 C37 117.1(5) . . ?
C39 C38 C87 121.7(5) . . ?
C37 C38 C87 121.0(5) . . ?
C40 C39 C38 121.8(5) . . ?
C40 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C35 C40 C39 120.6(6) . . ?
C35 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
N3 C41 C42 122.3(5) . . ?
N3 C41 H41 118.8 . . ?
C42 C41 H41 118.8 . . ?
C41 C42 C43 119.5(6) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C44 C43 C42 119.7(6) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 118.3(5) . . ?
C43 C44 C46 123.2(6) . . ?
C45 C44 C46 118.5(6) . . ?
N3 C45 C44 121.5(5) . . ?
N3 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
O3 C46 C44 108.3(5) . . ?
O3 C46 H46A 110.0 . . ?
C44 C46 H46A 110.0 . . ?
O3 C46 H46B 110.0 . . ?
C44 C46 H46B 110.0 . . ?
H46A C46 H46B 108.4 . . ?
C48 C47 C52 121.4(6) . . ?
C48 C47 O3 124.5(6) . . ?
C52 C47 O3 114.0(6) . . ?
C47 C48 C49 119.1(7) . . ?
C47 C48 H48 120.5 . . ?
C49 C48 H48 120.5 . . ?
C48 C49 C50 122.4(7) . . ?
C48 C49 H49 118.8 . . ?
C50 C49 H49 118.8 . . ?
C49 C50 C51 117.1(6) . . ?
C49 C50 C53 124.0(6) . . ?
C51 C50 C53 118.8(7) . . ?
C50 C51 C52 119.8(7) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
C47 C52 C51 120.1(7) . . ?
C47 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C54 C53 C50 176.4(7) . . ?
C53 C54 C55 176.0(7) . . ?
C56 C55 C60 118.2(5) . . ?
C56 C55 C54 120.2(6) . . ?
C60 C55 C54 121.5(6) . . ?
C57 C56 C55 120.8(6) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C56 C57 C58 120.7(6) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C59 C58 C57 118.1(5) . . ?
C59 C58 C93 121.5(5) . . ?
C57 C58 C93 120.3(5) . . ?
C60 C59 C58 121.5(6) . . ?
C60 C59 H59 119.3 . . ?
C58 C59 H59 119.3 . . ?
C59 C60 C55 120.3(6) . . ?
C59 C60 H60 119.9 . . ?
C55 C60 H60 119.9 . . ?
N4 C61 C62 121.8(5) . . ?
N4 C61 H61 119.1 . . ?
C62 C61 H61 119.1 . . ?
C61 C62 C63 120.3(5) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C62 C63 C64 118.7(5) . . ?
C62 C63 H63 120.7 . . ?
C64 C63 H63 120.7 . . ?
C65 C64 C63 118.2(5) . . ?
C65 C64 C66 122.3(5) . . ?
C63 C64 C66 119.4(5) . . ?
N4 C65 C64 123.1(5) . . ?
N4 C65 H65 118.4 . . ?
C64 C65 H65 118.4 . . ?
O4 C66 C64 107.6(5) . . ?
O4 C66 H66A 110.2 . . ?
C64 C66 H66A 110.2 . . ?
O4 C66 H66B 110.2 . . ?
C64 C66 H66B 110.2 . . ?
H66A C66 H66B 108.5 . . ?
C72 C67 O4 114.7(5) . . ?
C72 C67 C68 120.7(5) . . ?
O4 C67 C68 124.5(5) . . ?
C69 C68 C67 119.5(6) . . ?
C69 C68 H68 120.3 . . ?
C67 C68 H68 120.3 . . ?
C70 C69 C68 120.5(6) . . ?
C70 C69 H69 119.7 . . ?
C68 C69 H69 119.7 . . ?
C69 C70 C71 118.9(5) . . ?
C69 C70 C73 123.2(5) . . ?
C71 C70 C73 117.9(5) . . ?
C70 C71 C72 120.7(6) . . ?
C70 C71 H71 119.6 . . ?
C72 C71 H71 119.6 . . ?
C67 C72 C71 119.6(6) . . ?
C67 C72 H72 120.2 . . ?
C71 C72 H72 120.2 . . ?
C74 C73 C70 171.3(7) . . ?
C73 C74 C75 174.7(7) . . ?
C76 C75 C80 118.9(5) . . ?
C76 C75 C74 118.4(5) . . ?
C80 C75 C74 122.8(6) . . ?
C75 C76 C77 119.8(5) . . ?
C75 C76 H76 120.1 . . ?
C77 C76 H76 120.1 . . ?
C78 C77 C76 121.3(6) . . ?
C78 C77 H77 119.4 . . ?
C76 C77 H77 119.4 . . ?
C79 C78 C77 118.1(5) . . ?
C79 C78 C99 119.8(5) . . ?
C77 C78 C99 122.1(5) . . ?
C78 C79 C80 122.1(6) . . ?
C78 C79 H79 118.9 . . ?
C80 C79 H79 118.9 . . ?
C79 C80 C75 119.8(6) . . ?
C79 C80 H80 120.1 . . ?
C75 C80 H80 120.1 . . ?
C83 C81 C104 110.8(4) . . ?
C83 C81 C18 111.6(5) . . ?
C104 C81 C18 109.2(5) . . ?
C83 C81 C82 109.4(5) . . ?
C104 C81 C82 108.2(5) . . ?
C18 C81 C82 107.4(5) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C84 C83 N5 107.3(5) . . ?
C84 C83 C81 131.2(5) . . ?
N5 C83 C81 121.5(5) . . ?
C83 C84 C85 107.7(5) . . ?
C83 C84 H84 126.2 . . ?
C85 C84 H84 126.2 . . ?
C86 C85 C84 108.0(5) . . ?
C86 C85 H85 126.0 . . ?
C84 C85 H85 126.0 . . ?
N5 C86 C85 106.0(5) . . ?
N5 C86 C87 122.0(5) . . ?
C85 C86 C87 131.9(5) . . ?
C86 C87 C89 111.5(4) . . ?
C86 C87 C38 109.5(4) . . ?
C89 C87 C38 111.4(4) . . ?
C86 C87 C88 108.8(5) . . ?
C89 C87 C88 108.7(5) . . ?
C38 C87 C88 106.9(4) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N6 C89 C90 107.3(5) . . ?
N6 C89 C87 122.7(5) . . ?
C90 C89 C87 130.0(5) . . ?
C89 C90 C91 107.6(5) . . ?
C89 C90 H90 126.2 . . ?
C91 C90 H90 126.2 . . ?
C92 C91 C90 108.3(5) . . ?
C92 C91 H91 125.9 . . ?
C90 C91 H91 125.9 . . ?
C91 C92 N6 106.9(5) . . ?
C91 C92 C93 131.3(5) . . ?
N6 C92 C93 121.7(5) . . ?
C95 C93 C92 113.0(5) . . ?
C95 C93 C58 111.1(5) . . ?
C92 C93 C58 109.4(5) . . ?
C95 C93 C94 109.1(5) . . ?
C92 C93 C94 106.3(5) . . ?
C58 C93 C94 107.7(4) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C96 C95 N7 105.8(5) . . ?
C96 C95 C93 130.9(5) . . ?
N7 C95 C93 123.0(5) . . ?
C95 C96 C97 108.1(5) . . ?
C95 C96 H96 126.0 . . ?
C97 C96 H96 126.0 . . ?
C98 C97 C96 109.3(5) . . ?
C98 C97 H97 125.3 . . ?
C96 C97 H97 125.3 . . ?
C97 C98 N7 105.3(5) . . ?
C97 C98 C99 131.3(5) . . ?
N7 C98 C99 123.2(5) . . ?
C98 C99 C101 112.2(5) . . ?
C98 C99 C78 112.3(5) . . ?
C101 C99 C78 106.5(5) . . ?
C98 C99 C100 108.8(5) . . ?
C101 C99 C100 108.2(5) . . ?
C78 C99 C100 108.8(5) . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
N8 C101 C102 107.5(5) . . ?
N8 C101 C99 121.2(5) . . ?
C102 C101 C99 131.1(5) . . ?
C101 C102 C103 107.7(5) . . ?
C101 C102 H102 126.1 . . ?
C103 C102 H102 126.1 . . ?
C104 C103 C102 107.8(5) . . ?
C104 C103 H103 126.1 . . ?
C102 C103 H103 126.1 . . ?
N8 C104 C103 106.4(5) . . ?
N8 C104 C81 122.1(4) . . ?
C103 C104 C81 131.5(5) . . ?
C4B C3B C2B 112.6(6) . . ?
C4B' C3B C2B' 118.6(10) . . ?
C4B C3B H3BA 109.1 . . ?
C2B C3B H3BA 109.1 . . ?
C4B C3B H3BB 109.1 . . ?
C2B C3B H3BB 109.1 . . ?
H3BA C3B H3BB 107.8 . . ?
C4B' C3B H3BC 107.7 . . ?
C2B' C3B H3BC 107.7 . . ?
C4B' C3B H3BD 107.7 . . ?
C2B' C3B H3BD 107.7 . . ?
H3BC C3B H3BD 107.1 . . ?
N2B C5B C4B 112.8(6) . . ?
N2B' C5B C4B' 104.0(9) . . ?
N2B C5B H5BA 109.0 . . ?
C4B C5B H5BA 109.0 . . ?
N2B C5B H5BB 109.0 . . ?
C4B C5B H5BB 109.0 . . ?
H5BA C5B H5BB 107.8 . . ?
N2B' C5B H5BC 111.0 . . ?
C4B' C5B H5BC 111.0 . . ?
N2B' C5B H5BD 111.0 . . ?
C4B' C5B H5BD 111.0 . . ?
H5BC C5B H5BD 109.0 . . ?
C1B N1B C2B 126.3(8) . . ?
C1B N1B H1B 116.9 . . ?
C2B N1B H1B 116.9 . . ?
O1B C1B N1B 124.9(8) . . ?
O1B C1B H1BA 117.6 . . ?
N1B C1B H1BA 117.6 . . ?
N1B C2B C3B 114.2(7) . . ?
N1B C2B H2BA 108.7 . . ?
C3B C2B H2BA 108.7 . . ?
N1B C2B H2BB 108.7 . . ?
C3B C2B H2BB 108.7 . . ?
H2BA C2B H2BB 107.6 . . ?
C3B C4B C5B 115.8(6) . . ?
C3B C4B H4BA 108.3 . . ?
C5B C4B H4BA 108.3 . . ?
C3B C4B H4BB 108.3 . . ?
C5B C4B H4BB 108.3 . . ?
H4BA C4B H4BB 107.4 . . ?
O2B C6B N2B 129.3(10) . . ?
O2B C6B H6BA 115.3 . . ?
N2B C6B H6BA 115.3 . . ?
C6B N2B C5B 123.7(8) . . ?
C6B N2B H2B 118.2 . . ?
C5B N2B H2B 118.2 . . ?
C1B' N1B' C2B' 129.0(18) . . ?
C1B' N1B' H1B' 115.5 . . ?
C2B' N1B' H1B' 115.5 . . ?
O1B C1B' N1B' 117.6(15) . . ?
O1B C1B' H1BB 121.2 . . ?
N1B' C1B' H1BB 121.2 . . ?
N1B' C2B' C3B 114.6(13) . . ?
N1B' C2B' H2BC 108.6 . . ?
C3B C2B' H2BC 108.6 . . ?
N1B' C2B' H2BD 108.6 . . ?
C3B C2B' H2BD 108.6 . . ?
H2BC C2B' H2BD 107.6 . . ?
C3B C4B' C5B 112.5(10) . . ?
C3B C4B' H4BC 109.1 . . ?
C5B C4B' H4BC 109.1 . . ?
C3B C4B' H4BD 109.1 . . ?
C5B C4B' H4BD 109.1 . . ?
H4BC C4B' H4BD 107.8 . . ?
O2B C6B' N2B' 124.4(14) . . ?
O2B C6B' H6B' 117.8 . . ?
N2B' C6B' H6B' 117.8 . . ?
C6B' N2B' C5B 116.4(11) . . ?
C6B' N2B' H2B' 121.8 . . ?
C5B N2B' H2B' 121.8 . . ?
Cl2R C1R Cl1R 112.0(4) . . ?
Cl2R C1R Cl3R 108.7(3) . . ?
Cl1R C1R Cl3R 109.5(3) . . ?
Cl2R C1R H1R 108.9 . . ?
Cl1R C1R H1R 108.9 . . ?
Cl3R C1R H1R 108.9 . . ?
Cl5R C1R' Cl4R 119.6(10) . . ?
Cl5R C1R' Cl6R 109.6(10) . . ?
Cl4R C1R' Cl6R 113.7(10) . . ?
Cl5R C1R' H1R' 104.0 . . ?
Cl4R C1R' H1R' 104.0 . . ?
Cl6R C1R' H1R' 104.0 . . ?
N1S C1S C2S 179.3(9) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
F3C B1C F4C 109.9(8) . . ?
F3C B1C F1C 109.7(10) . . ?
F4C B1C F1C 99.0(8) . . ?
F3C B1C F2C 115.6(9) . . ?
F4C B1C F2C 115.7(10) . . ?
F1C B1C F2C 105.4(8) . . ?
F7C B2C F8C 103.0(17) . . ?
F7C B2C F5C 114.5(19) . . ?
F8C B2C F5C 98.9(16) . . ?
F7C B2C F6C 117.1(18) . . ?
F8C B2C F6C 108.4(17) . . ?
F5C B2C F6C 112.4(18) . . ?
F11C B3C F12C 100.3(19) . . ?
F11C B3C F9C 117(2) . . ?
F12C B3C F9C 107.5(19) . . ?
F11C B3C F10C 115(2) . . ?
F12C B3C F10C 106.8(19) . . ?
F9C B3C F10C 108.5(19) . . ?
N1U C1U C2U 175.0(14) . . ?
C1U C2U H2UA 109.5 . . ?
C1U C2U H2UB 109.5 . . ?
H2UA C2U H2UB 109.5 . . ?
C1U C2U H2UC 109.5 . . ?
H2UA C2U H2UC 109.5 . . ?
H2UB C2U H2UC 109.5 . . ?
N1U' C1U' C2U' 174(3) . . ?
C1U' C2U' H2UD 109.5 . . ?
C1U' C2U' H2UE 109.5 . . ?
H2UD C2U' H2UE 109.5 . . ?
C1U' C2U' H2UF 109.5 . . ?
H2UD C2U' H2UF 109.5 . . ?
H2UE C2U' H2UF 109.5 . . ?
F4D B1D F3D 114.0(14) . . ?
F4D B1D F2D 86.2(15) . . ?
F3D B1D F2D 117.2 . . ?
F4D B1D F1D 124.4(14) . . ?
F3D B1D F1D 109.5 . . ?
F2D B1D F1D 103.2 . . ?
F7D B2D F4D 104.7(13) . . ?
F7D B2D F5D 118.5(17) . . ?
F4D B2D F5D 106.1(15) . . ?
F7D B2D F6D 117.1(16) . . ?
F4D B2D F6D 101.7(13) . . ?
F5D B2D F6D 106.9(15) . . ?
F3E B1E F4E 104.8(17) . . ?
F3E B1E F1E 125(2) . . ?
F4E B1E F1E 102.2(18) . . ?
F3E B1E F2E 111.8(16) . . ?
F4E B1E F2E 104.0(17) . . ?
F1E B1E F2E 106.6(17) . . ?
F7E B2E F8E 94.8(18) . . ?
F7E B2E F5E 113(2) . . ?
F8E B2E F5E 99.5(19) . . ?
F7E B2E F6E 123(2) . . ?
F8E B2E F6E 114(2) . . ?
F5E B2E F6E 109.5(19) . . ?
H1WA O1W H1WB 106.7 . . ?
N1T C1T C2T 172(3) . . ?
C1T C2T H2TA 109.5 . . ?
C1T C2T H2TB 109.5 . . ?
H2TA C2T H2TB 109.5 . . ?
C1T C2T H2TC 109.5 . . ?
H2TA C2T H2TC 109.5 . . ?
H2TB C2T H2TC 109.5 . . ?
N1Q C1Q C2Q 172(3) . . ?
C1Q C2Q H2QA 109.5 . . ?
C1Q C2Q H2QB 109.5 . . ?
H2QA C2Q H2QB 109.5 . . ?
C1Q C2Q H2QC 109.5 . . ?
H2QA C2Q H2QC 109.5 . . ?
H2QB C2Q H2QC 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
Pd1 N2 2.016(4) . ?
Pd1 N4 2.018(5) . ?
Pd1 N1 2.025(5) . ?
Pd1 N3 2.031(5) . ?
O1 C7 1.360(7) . ?
O1 C6 1.445(7) . ?
O2 C27 1.364(6) . ?
O2 C26 1.424(6) . ?
O3 C47 1.401(7) . ?
O3 C46 1.404(8) . ?
O4 C67 1.386(6) . ?
O4 C66 1.427(7) . ?
N1 C5 1.338(7) . ?
N1 C1 1.371(7) . ?
N2 C25 1.352(6) . ?
N2 C21 1.358(7) . ?
N3 C41 1.337(8) . ?
N3 C45 1.364(7) . ?
N4 C61 1.355(7) . ?
N4 C65 1.366(7) . ?
N5 C86 1.374(7) . ?
N5 C83 1.378(7) . ?
N5 H5 0.8800 . ?
N6 C89 1.378(7) . ?
N6 C92 1.391(7) . ?
N6 H6 0.8800 . ?
N7 C98 1.378(7) . ?
N7 C95 1.381(7) . ?
N7 H7 0.8800 . ?
N8 C101 1.365(7) . ?
N8 C104 1.376(7) . ?
N8 H8 0.8800 . ?
C1 C2 1.364(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.404(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(8) . ?
C4 C6 1.499(8) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C12 1.395(9) . ?
C7 C8 1.407(9) . ?
C8 C9 1.388(8) . ?
C8 H8A 0.9500 . ?
C9 C10 1.379(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(10) . ?
C10 C13 1.456(9) . ?
C11 C12 1.384(8) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.213(9) . ?
C14 C15 1.427(9) . ?
C15 C20 1.370(10) . ?
C15 C16 1.397(11) . ?
C16 C17 1.416(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.367(9) . ?
C18 C81 1.549(8) . ?
C19 C20 1.410(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.378(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.402(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(8) . ?
C24 C26 1.516(8) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.394(8) . ?
C27 C32 1.408(8) . ?
C28 C29 1.388(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(9) . ?
C30 C33 1.454(8) . ?
C31 C32 1.377(8) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.197(8) . ?
C34 C35 1.435(8) . ?
C35 C40 1.389(8) . ?
C35 C36 1.409(9) . ?
C36 C37 1.384(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.403(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.397(8) . ?
C38 C87 1.549(7) . ?
C39 C40 1.391(8) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.368(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.386(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.370(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.405(9) . ?
C44 C46 1.490(8) . ?
C45 H45 0.9500 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.351(9) . ?
C47 C52 1.352(10) . ?
C48 C49 1.376(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.383(10) . ?
C49 H49 0.9500 . ?
C50 C51 1.398(10) . ?
C50 C53 1.456(9) . ?
C51 C52 1.399(10) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.185(8) . ?
C54 C55 1.455(8) . ?
C55 C56 1.396(9) . ?
C55 C60 1.407(9) . ?
C56 C57 1.375(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.410(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.381(8) . ?
C58 C93 1.554(8) . ?
C59 C60 1.380(8) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.376(8) . ?
C61 H61 0.9500 . ?
C62 C63 1.388(8) . ?
C62 H62 0.9500 . ?
C63 C64 1.400(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.381(8) . ?
C64 C66 1.506(8) . ?
C65 H65 0.9500 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C72 1.356(9) . ?
C67 C68 1.392(8) . ?
C68 C69 1.384(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.381(8) . ?
C69 H69 0.9500 . ?
C70 C71 1.387(8) . ?
C70 C73 1.445(8) . ?
C71 C72 1.391(8) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.214(8) . ?
C74 C75 1.440(8) . ?
C75 C76 1.391(8) . ?
C75 C80 1.402(9) . ?
C76 C77 1.404(8) . ?
C76 H76 0.9500 . ?
C77 C78 1.388(8) . ?
C77 H77 0.9500 . ?
C78 C79 1.373(9) . ?
C78 C99 1.557(8) . ?
C79 C80 1.388(9) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C83 1.514(8) . ?
C81 C104 1.525(8) . ?
C81 C82 1.561(8) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.378(8) . ?
C84 C85 1.417(9) . ?
C84 H84 0.9500 . ?
C85 C86 1.402(8) . ?
C85 H85 0.9500 . ?
C86 C87 1.508(8) . ?
C87 C89 1.519(8) . ?
C87 C88 1.550(8) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.384(8) . ?
C90 C91 1.416(9) . ?
C90 H90 0.9500 . ?
C91 C92 1.375(8) . ?
C91 H91 0.9500 . ?
C92 C93 1.531(9) . ?
C93 C95 1.484(9) . ?
C93 C94 1.565(8) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.379(8) . ?
C96 C97 1.398(9) . ?
C96 H96 0.9500 . ?
C97 C98 1.376(8) . ?
C97 H97 0.9500 . ?
C98 C99 1.492(9) . ?
C99 C101 1.536(8) . ?
C99 C100 1.561(8) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 C102 1.367(8) . ?
C102 C103 1.413(9) . ?
C102 H102 0.9500 . ?
C103 C104 1.383(8) . ?
C103 H103 0.9500 . ?
O1B C1B 1.211(8) . ?
O1B C1B' 1.218(14) . ?
O2B C6B 1.193(9) . ?
O2B C6B' 1.193(13) . ?
C3B C4B 1.489(11) . ?
C3B C2B 1.533(5) . ?
C3B C4B' 1.536(18) . ?
C3B C2B' 1.538(5) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B H3BC 0.9900 . ?
C3B H3BD 0.9900 . ?
C5B N2B 1.439(9) . ?
C5B N2B' 1.506(15) . ?
C5B C4B 1.534(5) . ?
C5B C4B' 1.544(5) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B H5BC 0.9900 . ?
C5B H5BD 0.9900 . ?
N1B C1B 1.378(7) . ?
N1B C2B 1.446(8) . ?
N1B H1B 0.8800 . ?
C1B H1BA 0.9500 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C6B N2B 1.398(8) . ?
C6B H6BA 0.9500 . ?
N2B H2B 0.8800 . ?
N1B' C1B' 1.420(10) . ?
N1B' C2B' 1.456(10) . ?
N1B' H1B' 0.8800 . ?
C1B' H1BB 0.9500 . ?
C2B' H2BC 0.9900 . ?
C2B' H2BD 0.9900 . ?
C4B' H4BC 0.9900 . ?
C4B' H4BD 0.9900 . ?
C6B' N2B' 1.443(9) . ?
C6B' H6B' 0.9500 . ?
N2B' H2B' 0.8800 . ?
Cl1R C1R 1.766(5) . ?
Cl2R C1R 1.753(5) . ?
Cl3R C1R 1.773(5) . ?
C1R H1R 1.0000 . ?
Cl4R C1R' 1.762(7) . ?
Cl5R C1R' 1.748(7) . ?
Cl6R C1R' 1.772(7) . ?
C1R' H1R' 1.0000 . ?
N1S C1S 1.117(10) . ?
C1S C2S 1.487(12) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
B1C F3C 1.353(10) . ?
B1C F4C 1.362(11) . ?
B1C F1C 1.377(12) . ?
B1C F2C 1.403(10) . ?
B2C F7C 1.350(11) . ?
B2C F8C 1.360(12) . ?
B2C F5C 1.375(13) . ?
B2C F6C 1.399(11) . ?
B3C F11C 1.352(11) . ?
B3C F12C 1.360(12) . ?
B3C F9C 1.376(13) . ?
B3C F10C 1.401(11) . ?
N1U C1U 1.150(13) . ?
C1U C2U 1.39(2) . ?
C2U H2UA 0.9800 . ?
C2U H2UB 0.9800 . ?
C2U H2UC 0.9800 . ?
N1U' C1U' 1.153(4) . ?
C1U' C2U' 1.490(4) . ?
C2U' H2UD 0.9800 . ?
C2U' H2UE 0.9800 . ?
C2U' H2UF 0.9800 . ?
B1D F4D 1.241(16) . ?
B1D F3D 1.3556 . ?
B1D F2D 1.3939 . ?
B1D F1D 1.4228 . ?
B2D F7D 1.350(11) . ?
B2D F4D 1.359(12) . ?
B2D F5D 1.375(13) . ?
B2D F6D 1.399(11) . ?
B1E F3E 1.351(11) . ?
B1E F4E 1.361(12) . ?
B1E F1E 1.375(13) . ?
B1E F2E 1.400(11) . ?
B2E F7E 1.351(11) . ?
B2E F8E 1.361(12) . ?
B2E F5E 1.376(13) . ?
B2E F6E 1.400(11) . ?
O1W H1WA 0.9261 . ?
O1W H1WB 0.8601 . ?
N1T C1T 1.151(5) . ?
C1T C2T 1.493(5) . ?
C2T H2TA 0.9800 . ?
C2T H2TB 0.9800 . ?
C2T H2TC 0.9800 . ?
N1Q C1Q 1.152(4) . ?
C1Q C2Q 1.492(4) . ?
C2Q H2QA 0.9800 . ?
C2Q H2QB 0.9800 . ?
C2Q H2QC 0.9800 . ?
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
C5 N1 C1 C2 0.1(8) . . . . ?
Pd1 N1 C1 C2 -176.0(4) . . . . ?
N1 C1 C2 C3 0.7(8) . . . . ?
C1 C2 C3 C4 -0.9(8) . . . . ?
C2 C3 C4 C5 0.4(8) . . . . ?
C2 C3 C4 C6 176.0(5) . . . . ?
C1 N1 C5 C4 -0.6(8) . . . . ?
Pd1 N1 C5 C4 175.7(4) . . . . ?
C3 C4 C5 N1 0.4(8) . . . . ?
C6 C4 C5 N1 -175.6(5) . . . . ?
C7 O1 C6 C4 -154.4(5) . . . . ?
C3 C4 C6 O1 -117.0(6) . . . . ?
C5 C4 C6 O1 58.7(7) . . . . ?
C6 O1 C7 C12 174.1(5) . . . . ?
C6 O1 C7 C8 -5.4(8) . . . . ?
O1 C7 C8 C9 177.2(5) . . . . ?
C12 C7 C8 C9 -2.2(9) . . . . ?
C7 C8 C9 C10 3.1(9) . . . . ?
C8 C9 C10 C11 -2.1(10) . . . . ?
C8 C9 C10 C13 -178.7(6) . . . . ?
C9 C10 C11 C12 0.3(9) . . . . ?
C13 C10 C11 C12 176.8(6) . . . . ?
C10 C11 C12 C7 0.5(9) . . . . ?
O1 C7 C12 C11 -179.0(5) . . . . ?
C8 C7 C12 C11 0.4(9) . . . . ?
C20 C15 C16 C17 0.6(9) . . . . ?
C14 C15 C16 C17 -176.9(6) . . . . ?
C15 C16 C17 C18 1.0(9) . . . . ?
C16 C17 C18 C19 -0.5(9) . . . . ?
C16 C17 C18 C81 177.3(5) . . . . ?
C17 C18 C19 C20 -1.6(9) . . . . ?
C81 C18 C19 C20 -179.4(5) . . . . ?
C16 C15 C20 C19 -2.7(9) . . . . ?
C14 C15 C20 C19 174.9(6) . . . . ?
C18 C19 C20 C15 3.3(9) . . . . ?
C25 N2 C21 C22 -1.5(9) . . . . ?
Pd1 N2 C21 C22 171.5(5) . . . . ?
N2 C21 C22 C23 0.2(10) . . . . ?
C21 C22 C23 C24 0.8(9) . . . . ?
C22 C23 C24 C25 -0.6(9) . . . . ?
C22 C23 C24 C26 179.5(6) . . . . ?
C21 N2 C25 C24 1.7(8) . . . . ?
Pd1 N2 C25 C24 -171.5(4) . . . . ?
C23 C24 C25 N2 -0.7(9) . . . . ?
C26 C24 C25 N2 179.2(5) . . . . ?
C27 O2 C26 C24 163.5(5) . . . . ?
C25 C24 C26 O2 -56.4(7) . . . . ?
C23 C24 C26 O2 123.5(6) . . . . ?
C26 O2 C27 C28 -0.6(8) . . . . ?
C26 O2 C27 C32 -179.4(5) . . . . ?
O2 C27 C28 C29 -173.5(5) . . . . ?
C32 C27 C28 C29 5.3(9) . . . . ?
C27 C28 C29 C30 -1.5(9) . . . . ?
C28 C29 C30 C31 -2.1(9) . . . . ?
C28 C29 C30 C33 173.8(5) . . . . ?
C29 C30 C31 C32 1.8(9) . . . . ?
C33 C30 C31 C32 -174.1(6) . . . . ?
C30 C31 C32 C27 2.0(10) . . . . ?
O2 C27 C32 C31 173.3(6) . . . . ?
C28 C27 C32 C31 -5.6(9) . . . . ?
C40 C35 C36 C37 -0.3(9) . . . . ?
C34 C35 C36 C37 179.2(6) . . . . ?
C35 C36 C37 C38 -0.8(9) . . . . ?
C36 C37 C38 C39 0.9(9) . . . . ?
C36 C37 C38 C87 -173.7(5) . . . . ?
C37 C38 C39 C40 0.2(8) . . . . ?
C87 C38 C39 C40 174.7(5) . . . . ?
C36 C35 C40 C39 1.3(9) . . . . ?
C34 C35 C40 C39 -178.1(6) . . . . ?
C38 C39 C40 C35 -1.3(9) . . . . ?
C45 N3 C41 C42 1.5(8) . . . . ?
Pd1 N3 C41 C42 -162.8(5) . . . . ?
N3 C41 C42 C43 -1.1(10) . . . . ?
C41 C42 C43 C44 -0.2(10) . . . . ?
C42 C43 C44 C45 0.8(9) . . . . ?
C42 C43 C44 C46 179.4(6) . . . . ?
C41 N3 C45 C44 -0.8(8) . . . . ?
Pd1 N3 C45 C44 164.1(4) . . . . ?
C43 C44 C45 N3 -0.4(8) . . . . ?
C46 C44 C45 N3 -179.0(5) . . . . ?
C47 O3 C46 C44 167.4(5) . . . . ?
C43 C44 C46 O3 140.8(6) . . . . ?
C45 C44 C46 O3 -40.6(7) . . . . ?
C46 O3 C47 C48 11.5(9) . . . . ?
C46 O3 C47 C52 -173.7(6) . . . . ?
C52 C47 C48 C49 2.5(10) . . . . ?
O3 C47 C48 C49 176.9(6) . . . . ?
C47 C48 C49 C50 1.0(10) . . . . ?
C48 C49 C50 C51 -2.7(10) . . . . ?
C48 C49 C50 C53 -179.0(6) . . . . ?
C49 C50 C51 C52 1.1(10) . . . . ?
C53 C50 C51 C52 177.6(6) . . . . ?
C48 C47 C52 C51 -4.0(11) . . . . ?
O3 C47 C52 C51 -179.1(6) . . . . ?
C50 C51 C52 C47 2.2(11) . . . . ?
C60 C55 C56 C57 5.6(9) . . . . ?
C54 C55 C56 C57 -172.6(6) . . . . ?
C55 C56 C57 C58 -1.9(9) . . . . ?
C56 C57 C58 C59 -3.0(8) . . . . ?
C56 C57 C58 C93 177.9(5) . . . . ?
C57 C58 C59 C60 4.2(8) . . . . ?
C93 C58 C59 C60 -176.8(5) . . . . ?
C58 C59 C60 C55 -0.4(8) . . . . ?
C56 C55 C60 C59 -4.5(8) . . . . ?
C54 C55 C60 C59 173.7(5) . . . . ?
C65 N4 C61 C62 0.2(8) . . . . ?
Pd1 N4 C61 C62 170.9(4) . . . . ?
N4 C61 C62 C63 -1.1(9) . . . . ?
C61 C62 C63 C64 1.8(8) . . . . ?
C62 C63 C64 C65 -1.6(8) . . . . ?
C62 C63 C64 C66 -177.7(5) . . . . ?
C61 N4 C65 C64 -0.1(8) . . . . ?
Pd1 N4 C65 C64 -170.8(4) . . . . ?
C63 C64 C65 N4 0.8(8) . . . . ?
C66 C64 C65 N4 176.8(5) . . . . ?
C67 O4 C66 C64 -178.8(5) . . . . ?
C65 C64 C66 O4 12.4(8) . . . . ?
C63 C64 C66 O4 -171.7(5) . . . . ?
C66 O4 C67 C72 -173.1(5) . . . . ?
C66 O4 C67 C68 7.1(8) . . . . ?
C72 C67 C68 C69 -1.1(9) . . . . ?
O4 C67 C68 C69 178.7(5) . . . . ?
C67 C68 C69 C70 -0.9(9) . . . . ?
C68 C69 C70 C71 3.1(9) . . . . ?
C68 C69 C70 C73 -178.6(6) . . . . ?
C69 C70 C71 C72 -3.3(9) . . . . ?
C73 C70 C71 C72 178.2(6) . . . . ?
O4 C67 C72 C71 -178.9(5) . . . . ?
C68 C67 C72 C71 0.8(9) . . . . ?
C70 C71 C72 C67 1.4(10) . . . . ?
C80 C75 C76 C77 1.0(9) . . . . ?
C74 C75 C76 C77 -178.4(5) . . . . ?
C75 C76 C77 C78 0.4(9) . . . . ?
C76 C77 C78 C79 -2.1(9) . . . . ?
C76 C77 C78 C99 179.4(5) . . . . ?
C77 C78 C79 C80 2.5(11) . . . . ?
C99 C78 C79 C80 -179.1(6) . . . . ?
C78 C79 C80 C75 -1.0(12) . . . . ?
C76 C75 C80 C79 -0.7(10) . . . . ?
C74 C75 C80 C79 178.7(7) . . . . ?
C19 C18 C81 C83 -153.7(5) . . . . ?
C17 C18 C81 C83 28.5(7) . . . . ?
C19 C18 C81 C104 -30.9(7) . . . . ?
C17 C18 C81 C104 151.3(5) . . . . ?
C19 C18 C81 C82 86.3(7) . . . . ?
C17 C18 C81 C82 -91.5(7) . . . . ?
C86 N5 C83 C84 0.7(6) . . . . ?
C86 N5 C83 C81 179.6(4) . . . . ?
C104 C81 C83 C84 107.5(6) . . . . ?
C18 C81 C83 C84 -130.5(6) . . . . ?
C82 C81 C83 C84 -11.7(8) . . . . ?
C104 C81 C83 N5 -71.1(6) . . . . ?
C18 C81 C83 N5 50.8(6) . . . . ?
C82 C81 C83 N5 169.6(5) . . . . ?
N5 C83 C84 C85 -0.1(6) . . . . ?
C81 C83 C84 C85 -178.9(5) . . . . ?
C83 C84 C85 C86 -0.5(6) . . . . ?
C83 N5 C86 C85 -1.0(6) . . . . ?
C83 N5 C86 C87 177.5(4) . . . . ?
C84 C85 C86 N5 0.9(6) . . . . ?
C84 C85 C86 C87 -177.4(5) . . . . ?
N5 C86 C87 C89 69.8(6) . . . . ?
C85 C86 C87 C89 -112.2(6) . . . . ?
N5 C86 C87 C38 -53.8(6) . . . . ?
C85 C86 C87 C38 124.2(6) . . . . ?
N5 C86 C87 C88 -170.3(5) . . . . ?
C85 C86 C87 C88 7.7(8) . . . . ?
C39 C38 C87 C86 152.5(5) . . . . ?
C37 C38 C87 C86 -33.2(7) . . . . ?
C39 C38 C87 C89 28.7(7) . . . . ?
C37 C38 C87 C89 -157.0(5) . . . . ?
C39 C38 C87 C88 -89.8(6) . . . . ?
C37 C38 C87 C88 84.4(7) . . . . ?
C92 N6 C89 C90 2.8(6) . . . . ?
C92 N6 C89 C87 -176.0(5) . . . . ?
C86 C87 C89 N6 -73.1(6) . . . . ?
C38 C87 C89 N6 49.5(7) . . . . ?
C88 C87 C89 N6 167.0(5) . . . . ?
C86 C87 C89 C90 108.4(7) . . . . ?
C38 C87 C89 C90 -129.0(6) . . . . ?
C88 C87 C89 C90 -11.5(8) . . . . ?
N6 C89 C90 C91 -3.1(7) . . . . ?
C87 C89 C90 C91 175.5(6) . . . . ?
C89 C90 C91 C92 2.4(7) . . . . ?
C90 C91 C92 N6 -0.7(7) . . . . ?
C90 C91 C92 C93 -176.9(6) . . . . ?
C89 N6 C92 C91 -1.2(6) . . . . ?
C89 N6 C92 C93 175.4(5) . . . . ?
C91 C92 C93 C95 -109.9(7) . . . . ?
N6 C92 C93 C95 74.4(6) . . . . ?
C91 C92 C93 C58 125.7(7) . . . . ?
N6 C92 C93 C58 -50.0(7) . . . . ?
C91 C92 C93 C94 9.7(8) . . . . ?
N6 C92 C93 C94 -166.0(5) . . . . ?
C59 C58 C93 C95 21.3(7) . . . . ?
C57 C58 C93 C95 -159.6(5) . . . . ?
C59 C58 C93 C92 146.8(5) . . . . ?
C57 C58 C93 C92 -34.1(7) . . . . ?
C59 C58 C93 C94 -98.1(6) . . . . ?
C57 C58 C93 C94 81.0(7) . . . . ?
C98 N7 C95 C96 1.0(6) . . . . ?
C98 N7 C95 C93 -173.5(5) . . . . ?
C92 C93 C95 C96 128.9(6) . . . . ?
C58 C93 C95 C96 -107.7(7) . . . . ?
C94 C93 C95 C96 10.9(9) . . . . ?
C92 C93 C95 N7 -58.1(7) . . . . ?
C58 C93 C95 N7 65.3(7) . . . . ?
C94 C93 C95 N7 -176.1(5) . . . . ?
N7 C95 C96 C97 -0.7(6) . . . . ?
C93 C95 C96 C97 173.3(6) . . . . ?
C95 C96 C97 C98 0.1(7) . . . . ?
C96 C97 C98 N7 0.5(6) . . . . ?
C96 C97 C98 C99 -174.8(6) . . . . ?
C95 N7 C98 C97 -0.9(6) . . . . ?
C95 N7 C98 C99 174.9(5) . . . . ?
C97 C98 C99 C101 -129.0(6) . . . . ?
N7 C98 C99 C101 56.4(7) . . . . ?
C97 C98 C99 C78 111.2(6) . . . . ?
N7 C98 C99 C78 -63.4(7) . . . . ?
C97 C98 C99 C100 -9.3(8) . . . . ?
N7 C98 C99 C100 176.1(5) . . . . ?
C79 C78 C99 C98 179.0(6) . . . . ?
C77 C78 C99 C98 -2.6(8) . . . . ?
C79 C78 C99 C101 55.9(7) . . . . ?
C77 C78 C99 C101 -125.7(6) . . . . ?
C79 C78 C99 C100 -60.5(8) . . . . ?
C77 C78 C99 C100 117.9(6) . . . . ?
C104 N8 C101 C102 3.3(6) . . . . ?
C104 N8 C101 C99 -171.8(5) . . . . ?
C98 C99 C101 N8 -76.5(6) . . . . ?
C78 C99 C101 N8 46.7(7) . . . . ?
C100 C99 C101 N8 163.5(5) . . . . ?
C98 C99 C101 C102 109.7(7) . . . . ?
C78 C99 C101 C102 -127.1(7) . . . . ?
C100 C99 C101 C102 -10.3(9) . . . . ?
N8 C101 C102 C103 -1.2(7) . . . . ?
C99 C101 C102 C103 173.2(6) . . . . ?
C101 C102 C103 C104 -1.3(7) . . . . ?
C101 N8 C104 C103 -4.1(6) . . . . ?
C101 N8 C104 C81 176.8(5) . . . . ?
C102 C103 C104 N8 3.3(7) . . . . ?
C102 C103 C104 C81 -177.7(6) . . . . ?
C83 C81 C104 N8 76.7(6) . . . . ?
C18 C81 C104 N8 -46.6(7) . . . . ?
C82 C81 C104 N8 -163.3(5) . . . . ?
C83 C81 C104 C103 -102.1(7) . . . . ?
C18 C81 C104 C103 134.5(6) . . . . ?
C82 C81 C104 C103 17.9(9) . . . . ?
C2B N1B C1B O1B -168.2(8) . . . . ?
C1B N1B C2B C3B -121.3(10) . . . . ?
C4B C3B C2B N1B 175.7(9) . . . . ?
C2B C3B C4B C5B 169.5(8) . . . . ?
N2B C5B C4B C3B 169.7(7) . . . . ?
O2B C6B N2B C5B -178.5(8) . . . . ?
C4B C5B N2B C6B 110.0(9) . . . . ?
C2B' N1B' C1B' O1B 164.9(18) . . . . ?
C1B' N1B' C2B' C3B 118(2) . . . . ?
C4B' C3B C2B' N1B' -170.4(17) . . . . ?
C2B' C3B C4B' C5B -140.6(15) . . . . ?
N2B' C5B C4B' C3B -177.9(11) . . . . ?
O2B C6B' N2B' C5B 178.7(13) . . . . ?
C4B' C5B N2B' C6B' -129.4(13) . . . . ?
