#------------------------------------------------------------------------------
#$Date: 2020-04-04 07:18:08 +0300 (Sat, 04 Apr 2020) $
#$Revision: 250083 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/43/4134392.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_4134392
loop_
_publ_author_name
'Tamura, Yukari'
'Takezawa, Hiroki'
'Fujita, Makoto'
_publ_contact_author             'Makoto Fujita'
_publ_section_title
;
 A Double-Walled Knotted Cage for Guest-Adaptive Molecular Recognition.
;
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5504
_journal_page_last               5508
_journal_paper_doi               10.1021/jacs.0c00459
_journal_volume                  142
_journal_year                    2020
_chemical_formula_sum            'C724 H819 B48 Cl8 F192 N97 O110 Pd24'
_chemical_formula_weight         19643.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 95.8588(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   35.2184(4)
_cell_length_b                   33.4270(4)
_cell_length_c                   37.3137(4)
_cell_measurement_reflns_used    19021
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      51.7040
_cell_measurement_theta_min      2.6440
_cell_volume                     43697.9(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1391
_diffrn_reflns_av_unetI/netI     0.1161
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            248790
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        62.384
_diffrn_reflns_theta_max         62.384
_diffrn_reflns_theta_min         2.249
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.072
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.58a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             19860
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.754
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6128
_refine_ls_number_reflns         68906
_refine_ls_number_restraints     2715
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.2005
_refine_ls_R_factor_gt           0.0905
_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)+(0.1825P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2412
_refine_ls_wR_factor_ref         0.3146
_reflns_Friedel_coverage         0.000
_reflns_number_gt                29536
_reflns_number_total             68906
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c00459_si_003.cif
_cod_data_source_block           ht1419d
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4134392--4134394.cif.
;
_cod_original_cell_volume        43698.0(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4134392
_shelx_shelxl_version_number     2018/1
_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   0.718
_shelx_estimated_absorpt_t_max   0.863
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.68364(3) 0.57460(3) 0.78673(2) 0.0771(3) Uani 1 1 d . . . . .
N1A1 N 0.6433(3) 0.5491(3) 0.8156(2) 0.091(3) Uani 1 1 d D . . . .
N1A2 N 0.6972(3) 0.6100(3) 0.8309(3) 0.102(3) Uani 1 1 d D . . . .
C1A1 C 0.6050(4) 0.5563(6) 0.7981(4) 0.130(6) Uani 1 1 d D . . . .
H1AA H 0.602632 0.544472 0.773932 0.196 Uiso 1 1 calc R U . . .
H1AB H 0.586175 0.543977 0.812353 0.196 Uiso 1 1 calc R U . . .
H1AC H 0.600296 0.585125 0.796253 0.196 Uiso 1 1 calc R U . . .
C1A2 C 0.6486(5) 0.5047(4) 0.8202(4) 0.130(6) Uani 1 1 d D . . . .
H1AD H 0.674236 0.499177 0.831925 0.195 Uiso 1 1 calc R U . . .
H1AE H 0.629502 0.494188 0.835053 0.195 Uiso 1 1 calc R U . . .
H1AF H 0.645505 0.491756 0.796483 0.195 Uiso 1 1 calc R U . . .
C1A3 C 0.6474(5) 0.5667(5) 0.8521(3) 0.125(6) Uani 1 1 d D . . . .
H1AG H 0.621691 0.569582 0.860349 0.150 Uiso 1 1 calc R U . . .
H1AH H 0.662024 0.547840 0.868723 0.150 Uiso 1 1 calc R U . . .
C1A4 C 0.6657(6) 0.6040(6) 0.8545(4) 0.181(8) Uani 1 1 d D . . . .
H1AI H 0.676243 0.608263 0.879821 0.217 Uiso 1 1 calc R U . . .
H1AJ H 0.646161 0.624994 0.848544 0.217 Uiso 1 1 calc R U . . .
C1A5 C 0.7339(5) 0.5978(5) 0.8501(5) 0.151(7) Uani 1 1 d D . . . .
H1AK H 0.733365 0.569032 0.855067 0.227 Uiso 1 1 calc R U . . .
H1AL H 0.754490 0.603676 0.835129 0.227 Uiso 1 1 calc R U . . .
H1AM H 0.738215 0.612541 0.872841 0.227 Uiso 1 1 calc R U . . .
C1A6 C 0.6987(5) 0.6538(4) 0.8237(4) 0.131(6) Uani 1 1 d D . . . .
H1AN H 0.674372 0.662433 0.810919 0.197 Uiso 1 1 calc R U . . .
H1AO H 0.703171 0.668249 0.846574 0.197 Uiso 1 1 calc R U . . .
H1AP H 0.719446 0.659385 0.808863 0.197 Uiso 1 1 calc R U . . .
Pd2 Pd 0.97498(3) 0.58601(3) 0.73529(2) 0.0785(3) Uani 1 1 d . . . . .
Pd3A Pd 1.05210(3) 0.79241(4) 0.60654(3) 0.0898(3) Uani 1 1 d D . . . .
N3A1 N 1.0926(6) 0.8074(12) 0.6476(7) 0.097(4) Uani 0.741(14) 1 d D . P A 1
N3A2 N 1.0936(4) 0.7591(6) 0.5880(4) 0.122(6) Uani 0.741(14) 1 d D . P A 1
C3A1 C 1.0848(19) 0.786(2) 0.6815(14) 0.137(11) Uani 0.741(14) 1 d D . P A 1
H3AA H 1.084907 0.757351 0.677563 0.206 Uiso 0.741(14) 1 calc R U P A 1
H3AB H 1.104635 0.793294 0.700901 0.206 Uiso 0.741(14) 1 calc R U P A 1
H3AC H 1.059824 0.794553 0.688343 0.206 Uiso 0.741(14) 1 calc R U P A 1
C3A2 C 1.0928(9) 0.8515(12) 0.6519(16) 0.118(9) Uani 0.741(14) 1 d D U P A 1
H3AD H 1.067972 0.860393 0.658595 0.177 Uiso 0.741(14) 1 calc R U P A 1
H3AE H 1.112846 0.859171 0.670861 0.177 Uiso 0.741(14) 1 calc R U P A 1
H3AF H 1.097801 0.864144 0.629162 0.177 Uiso 0.741(14) 1 calc R U P A 1
C3A3 C 1.1304(7) 0.7944(9) 0.6375(7) 0.143(12) Uani 0.741(14) 1 d D . P A 1
H3AG H 1.141293 0.815695 0.623237 0.172 Uiso 0.741(14) 1 calc R U P A 1
H3AH H 1.147965 0.790024 0.659591 0.172 Uiso 0.741(14) 1 calc R U P A 1
C3A4 C 1.1270(6) 0.7570(8) 0.6161(6) 0.142(11) Uani 0.741(14) 1 d D . P A 1
H3AI H 1.123842 0.733982 0.632303 0.170 Uiso 0.741(14) 1 calc R U P A 1
H3AJ H 1.150694 0.752694 0.604414 0.170 Uiso 0.741(14) 1 calc R U P A 1
C3A5 C 1.1071(7) 0.7789(8) 0.5545(6) 0.132(8) Uani 0.741(14) 1 d D . P A 1
H3AK H 1.085643 0.780674 0.535626 0.198 Uiso 0.741(14) 1 calc R U P A 1
H3AL H 1.116649 0.805792 0.560650 0.198 Uiso 0.741(14) 1 calc R U P A 1
H3AM H 1.127507 0.762798 0.545821 0.198 Uiso 0.741(14) 1 calc R U P A 1
C3A6 C 1.0823(5) 0.7166(5) 0.5791(5) 0.092(5) Uani 0.741(14) 1 d D . P A 1
H3AN H 1.060415 0.716428 0.560630 0.139 Uiso 0.741(14) 1 calc R U P A 1
H3AO H 1.103823 0.702647 0.569904 0.139 Uiso 0.741(14) 1 calc R U P A 1
H3AP H 1.075458 0.703137 0.600786 0.139 Uiso 0.741(14) 1 calc R U P A 1
N3B1 N 1.0897(19) 0.806(4) 0.650(2) 0.097(4) Uani 0.259(14) 1 d D . P A 2
N3B2 N 1.0961(13) 0.7564(17) 0.5806(12) 0.122(6) Uani 0.259(14) 1 d D . P A 2
C3B1 C 1.077(6) 0.791(6) 0.685(4) 0.137(11) Uani 0.259(14) 1 d D . P A 2
H3BA H 1.068049 0.763201 0.681270 0.206 Uiso 0.259(14) 1 calc R U P A 2
H3BB H 1.099234 0.791182 0.703084 0.206 Uiso 0.259(14) 1 calc R U P A 2
H3BC H 1.057027 0.807747 0.692035 0.206 Uiso 0.259(14) 1 calc R U P A 2
C3B2 C 1.104(3) 0.848(3) 0.655(5) 0.118(9) Uani 0.259(14) 1 d D . P A 2
H3BD H 1.083118 0.865102 0.661306 0.177 Uiso 0.259(14) 1 calc R U P A 2
H3BE H 1.124883 0.848477 0.674269 0.177 Uiso 0.259(14) 1 calc R U P A 2
H3BF H 1.113062 0.857573 0.632512 0.177 Uiso 0.259(14) 1 calc R U P A 2
C3B3 C 1.122(2) 0.780(3) 0.6398(14) 0.143(12) Uani 0.259(14) 1 d D . P A 2
H3BG H 1.116558 0.751746 0.645858 0.172 Uiso 0.259(14) 1 calc R U P A 2
H3BH H 1.145838 0.788225 0.653702 0.172 Uiso 0.259(14) 1 calc R U P A 2
C3B4 C 1.1251(15) 0.784(2) 0.6002(15) 0.142(11) Uani 0.259(14) 1 d D . P A 2
H3BI H 1.151136 0.776098 0.594971 0.170 Uiso 0.259(14) 1 calc R U P A 2
H3BJ H 1.120390 0.811742 0.592365 0.170 Uiso 0.259(14) 1 calc R U P A 2
C3B5 C 1.0857(18) 0.772(3) 0.5432(12) 0.132(8) Uani 0.259(14) 1 d D . P A 2
H3BK H 1.108812 0.774006 0.530713 0.198 Uiso 0.259(14) 1 calc R U P A 2
H3BL H 1.067801 0.753242 0.530029 0.198 Uiso 0.259(14) 1 calc R U P A 2
H3BM H 1.073765 0.798180 0.544294 0.198 Uiso 0.259(14) 1 calc R U P A 2
C3B6 C 1.0623(13) 0.7523(14) 0.6013(12) 0.092(5) Uani 0.259(14) 1 d D . P A 2
H3BN H 1.084602 0.745445 0.618097 0.139 Uiso 0.259(14) 1 calc R U P A 2
H3BO H 1.040908 0.734817 0.605776 0.139 Uiso 0.259(14) 1 calc R U P A 2
H3BP H 1.068448 0.748621 0.576525 0.139 Uiso 0.259(14) 1 calc R U P A 2
Pd4 Pd 0.60119(3) 1.00871(3) 0.53471(3) 0.1062(4) Uani 1 1 d . . . . .
Pd5A Pd 0.85285(4) 1.03004(4) 0.48266(3) 0.1057(4) Uani 1 1 d D . . . .
N5A1 N 0.8713(4) 1.0713(4) 0.5208(3) 0.128(4) Uani 1 1 d D U . . .
N5A2 N 0.8340(4) 1.0776(3) 0.4516(3) 0.128(4) Uani 1 1 d D U . . .
C5A1 C 0.8530(7) 1.0684(6) 0.5547(4) 0.180(8) Uani 1 1 d D U . . .
H5AA H 0.856223 1.041281 0.564381 0.269 Uiso 1 1 calc R U . . .
H5AB H 0.864995 1.087614 0.572208 0.269 Uiso 1 1 calc R U . . .
H5AC H 0.825752 1.074525 0.549871 0.269 Uiso 1 1 calc R U . . .
C5A2 C 0.9135(5) 1.0648(6) 0.5284(5) 0.178(7) Uani 1 1 d D U . . .
H5AD H 0.925527 1.066777 0.505919 0.267 Uiso 1 1 calc R U . . .
H5AE H 0.924305 1.085254 0.545350 0.267 Uiso 1 1 calc R U . . .
H5AF H 0.918269 1.038242 0.538976 0.267 Uiso 1 1 calc R U . . .
C5A3 C 0.8670(6) 1.1121(5) 0.5053(5) 0.168(7) Uani 1 1 d D U . . .
H5AG H 0.859337 1.130512 0.524094 0.202 Uiso 1 1 calc R U . . .
H5AH H 0.892027 1.121147 0.498570 0.202 Uiso 1 1 calc R U . . .
C5A4 C 0.8397(6) 1.1148(5) 0.4746(5) 0.176(7) Uani 1 1 d D U . . .
H5AI H 0.847497 1.136881 0.459237 0.211 Uiso 1 1 calc R U . . .
H5AJ H 0.814846 1.122290 0.482863 0.211 Uiso 1 1 calc R U . . .
C5A5 C 0.8565(7) 1.0831(7) 0.4201(5) 0.218(10) Uani 1 1 d D U . . .
H5AK H 0.883736 1.083974 0.428462 0.328 Uiso 1 1 calc R U . . .
H5AL H 0.851462 1.060672 0.403320 0.328 Uiso 1 1 calc R U . . .
H5AM H 0.848917 1.108184 0.407778 0.328 Uiso 1 1 calc R U . . .
C5A6 C 0.7924(5) 1.0760(7) 0.4411(7) 0.213(10) Uani 1 1 d D U . . .
H5AN H 0.779064 1.072355 0.462648 0.319 Uiso 1 1 calc R U . . .
H5AO H 0.784074 1.100972 0.429071 0.319 Uiso 1 1 calc R U . . .
H5AP H 0.786619 1.053460 0.424613 0.319 Uiso 1 1 calc R U . . .
Pd6A Pd 0.83702(4) 0.59777(4) 0.21696(3) 0.1063(4) Uani 1 1 d D . . . .
N6A1 N 0.8762(4) 0.5727(4) 0.1860(3) 0.125(5) Uani 1 1 d D . . . .
N6A2 N 0.8173(5) 0.6270(5) 0.1712(3) 0.162(7) Uani 1 1 d D . . . .
C6A1 C 0.8854(16) 0.5285(7) 0.1863(17) 0.132(11) Uani 0.37(3) 1 d D . P B 1
H6AA H 0.861857 0.513191 0.180135 0.198 Uiso 0.37(3) 1 calc R U P B 1
H6AB H 0.903407 0.522901 0.168586 0.198 Uiso 0.37(3) 1 calc R U P B 1
H6AC H 0.896770 0.520665 0.210333 0.198 Uiso 0.37(3) 1 calc R U P B 1
C6A2 C 0.9133(13) 0.5938(18) 0.196(2) 0.142(13) Uani 0.37(3) 1 d D . P B 1
H6AD H 0.922849 0.587656 0.220602 0.213 Uiso 0.37(3) 1 calc R U P B 1
H6AE H 0.931976 0.584937 0.179528 0.213 Uiso 0.37(3) 1 calc R U P B 1
H6AF H 0.909487 0.622774 0.193002 0.213 Uiso 0.37(3) 1 calc R U P B 1
C6A3 C 0.8629(17) 0.5831(15) 0.1476(6) 0.171(13) Uani 0.37(3) 1 d D . P B 1
H6AG H 0.841512 0.565614 0.138254 0.205 Uiso 0.37(3) 1 calc R U P B 1
H6AH H 0.883977 0.580040 0.132185 0.205 Uiso 0.37(3) 1 calc R U P B 1
C6A4 C 0.8501(12) 0.6261(13) 0.1482(13) 0.180(19) Uani 0.37(3) 1 d D . P B 1
H6AI H 0.841779 0.635560 0.123539 0.216 Uiso 0.37(3) 1 calc R U P B 1
H6AJ H 0.871191 0.643449 0.158729 0.216 Uiso 0.37(3) 1 calc R U P B 1
C6A5 C 0.808(2) 0.6699(10) 0.178(3) 0.19(2) Uani 0.37(3) 1 d D . P B 1
H6AK H 0.829304 0.682746 0.192026 0.282 Uiso 0.37(3) 1 calc R U P B 1
H6AL H 0.802718 0.683790 0.154601 0.282 Uiso 0.37(3) 1 calc R U P B 1
H6AM H 0.785061 0.671343 0.190851 0.282 Uiso 0.37(3) 1 calc R U P B 1
C6A6 C 0.7833(14) 0.609(2) 0.1493(14) 0.24(2) Uani 0.37(3) 1 d D . P B 1
H6AN H 0.788537 0.580676 0.144511 0.366 Uiso 0.37(3) 1 calc R U P B 1
H6AO H 0.760871 0.610852 0.162676 0.366 Uiso 0.37(3) 1 calc R U P B 1
H6AP H 0.778527 0.623299 0.126426 0.366 Uiso 0.37(3) 1 calc R U P B 1
C6B1 C 0.8643(9) 0.5299(6) 0.1830(10) 0.132(11) Uani 0.63(3) 1 d D . P B 2
H6BA H 0.866755 0.517651 0.207046 0.198 Uiso 0.63(3) 1 calc R U P B 2
H6BB H 0.837674 0.528223 0.172556 0.198 Uiso 0.63(3) 1 calc R U P B 2
H6BC H 0.880645 0.515580 0.167569 0.198 Uiso 0.63(3) 1 calc R U P B 2
C6B2 C 0.9170(7) 0.5753(11) 0.2009(12) 0.142(13) Uani 0.63(3) 1 d D . P B 2
H6BD H 0.920130 0.563085 0.224939 0.213 Uiso 0.63(3) 1 calc R U P B 2
H6BE H 0.932826 0.560972 0.185007 0.213 Uiso 0.63(3) 1 calc R U P B 2
H6BF H 0.924787 0.603382 0.202646 0.213 Uiso 0.63(3) 1 calc R U P B 2
C6B3 C 0.8726(9) 0.5914(11) 0.1497(6) 0.171(13) Uani 0.63(3) 1 d D . P B 2
H6BG H 0.890513 0.614174 0.149407 0.205 Uiso 0.63(3) 1 calc R U P B 2
H6BH H 0.879153 0.571621 0.131578 0.205 Uiso 0.63(3) 1 calc R U P B 2
C6B4 C 0.8329(9) 0.6057(12) 0.1404(6) 0.180(19) Uani 0.63(3) 1 d D . P B 2
H6BI H 0.816305 0.582620 0.133061 0.216 Uiso 0.63(3) 1 calc R U P B 2
H6BJ H 0.832333 0.624186 0.119560 0.216 Uiso 0.63(3) 1 calc R U P B 2
C6B5 C 0.8290(13) 0.6698(7) 0.1725(15) 0.19(2) Uani 0.63(3) 1 d D . P B 2
H6BK H 0.856895 0.671524 0.175838 0.282 Uiso 0.63(3) 1 calc R U P B 2
H6BL H 0.819450 0.682881 0.149873 0.282 Uiso 0.63(3) 1 calc R U P B 2
H6BM H 0.818321 0.683053 0.192640 0.282 Uiso 0.63(3) 1 calc R U P B 2
C6B6 C 0.7744(7) 0.6246(14) 0.1661(8) 0.24(2) Uani 0.63(3) 1 d D . P B 2
H6BN H 0.766508 0.596494 0.165273 0.366 Uiso 0.63(3) 1 calc R U P B 2
H6BO H 0.763874 0.637984 0.186276 0.366 Uiso 0.63(3) 1 calc R U P B 2
H6BP H 0.765002 0.637812 0.143509 0.366 Uiso 0.63(3) 1 calc R U P B 2
Pd7A Pd 0.42969(2) 0.73586(3) 0.39666(2) 0.0651(2) Uani 1 1 d D . . . .
N7A1 N 0.3938(6) 0.7512(7) 0.3520(6) 0.078(2) Uani 0.539(19) 1 d D U P C 1
N7A2 N 0.3882(5) 0.6973(7) 0.4082(6) 0.082(3) Uani 0.539(19) 1 d D U P C 1
C7A1 C 0.3781(7) 0.7919(7) 0.3568(8) 0.078(2) Uani 0.539(19) 1 d D U P C 1
H7AA H 0.398906 0.811457 0.358583 0.116 Uiso 0.539(19) 1 calc R U P C 1
H7AB H 0.359709 0.798468 0.336108 0.116 Uiso 0.539(19) 1 calc R U P C 1
H7AC H 0.365209 0.792667 0.378897 0.116 Uiso 0.539(19) 1 calc R U P C 1
C7A2 C 0.4130(14) 0.7509(12) 0.3180(13) 0.080(7) Uani 0.539(19) 1 d D U P C 1
H7AD H 0.423501 0.724215 0.314401 0.120 Uiso 0.539(19) 1 calc R U P C 1
H7AE H 0.394311 0.757561 0.297590 0.120 Uiso 0.539(19) 1 calc R U P C 1
H7AF H 0.433607 0.770638 0.319839 0.120 Uiso 0.539(19) 1 calc R U P C 1
C7A3 C 0.3613(9) 0.7223(8) 0.3495(6) 0.097(7) Uani 0.539(19) 1 d D U P C 1
H7AG H 0.368047 0.698363 0.335834 0.116 Uiso 0.539(19) 1 calc R U P C 1
H7AH H 0.338566 0.734850 0.336238 0.116 Uiso 0.539(19) 1 calc R U P C 1
C7A4 C 0.3523(6) 0.7102(9) 0.3860(6) 0.092(6) Uani 0.539(19) 1 d D U P C 1
H7AI H 0.333724 0.687825 0.384050 0.110 Uiso 0.539(19) 1 calc R U P C 1
H7AJ H 0.340660 0.732903 0.397938 0.110 Uiso 0.539(19) 1 calc R U P C 1
C7A5 C 0.3790(10) 0.6974(12) 0.4464(6) 0.101(8) Uani 0.539(19) 1 d D U P C 1
H7AK H 0.401544 0.689202 0.462233 0.151 Uiso 0.539(19) 1 calc R U P C 1
H7AL H 0.371391 0.724452 0.452947 0.151 Uiso 0.539(19) 1 calc R U P C 1
H7AM H 0.358003 0.678772 0.449044 0.151 Uiso 0.539(19) 1 calc R U P C 1
C7A6 C 0.3979(12) 0.6550(9) 0.3975(8) 0.089(7) Uani 0.539(19) 1 d D U P C 1
H7AN H 0.403908 0.654878 0.372422 0.134 Uiso 0.539(19) 1 calc R U P C 1
H7AO H 0.419968 0.645455 0.413223 0.134 Uiso 0.539(19) 1 calc R U P C 1
H7AP H 0.375978 0.637501 0.399889 0.134 Uiso 0.539(19) 1 calc R U P C 1
N7B1 N 0.3935(7) 0.7533(8) 0.3528(7) 0.078(2) Uani 0.461(19) 1 d D . P C 2
N7B2 N 0.3885(6) 0.6960(8) 0.4060(7) 0.082(3) Uani 0.461(19) 1 d D . P C 2
C7B1 C 0.3905(8) 0.7978(7) 0.3502(9) 0.078(2) Uani 0.461(19) 1 d D . P C 2
H7BA H 0.415317 0.809084 0.345929 0.116 Uiso 0.461(19) 1 calc R U P C 2
H7BB H 0.371497 0.805043 0.330151 0.116 Uiso 0.461(19) 1 calc R U P C 2
H7BC H 0.382597 0.808613 0.372701 0.116 Uiso 0.461(19) 1 calc R U P C 2
C7B2 C 0.4063(17) 0.7391(14) 0.3180(15) 0.080(7) Uani 0.461(19) 1 d D . P C 2
H7BD H 0.431215 0.750963 0.314732 0.120 Uiso 0.461(19) 1 calc R U P C 2
H7BE H 0.408583 0.709896 0.318418 0.120 Uiso 0.461(19) 1 calc R U P C 2
H7BF H 0.387664 0.747198 0.298045 0.120 Uiso 0.461(19) 1 calc R U P C 2
C7B3 C 0.3557(8) 0.7362(8) 0.3593(9) 0.097(7) Uani 0.461(19) 1 d D . P C 2
H7BG H 0.338098 0.736988 0.336821 0.116 Uiso 0.461(19) 1 calc R U P C 2
H7BH H 0.344208 0.751960 0.377913 0.116 Uiso 0.461(19) 1 calc R U P C 2
C7B4 C 0.3619(9) 0.6936(8) 0.3717(7) 0.092(6) Uani 0.461(19) 1 d D . P C 2
H7BI H 0.373517 0.677654 0.353298 0.110 Uiso 0.461(19) 1 calc R U P C 2
H7BJ H 0.337402 0.681004 0.376310 0.110 Uiso 0.461(19) 1 calc R U P C 2
C7B5 C 0.3661(12) 0.7098(13) 0.4353(8) 0.101(8) Uani 0.461(19) 1 d D . P C 2
H7BK H 0.356164 0.736748 0.429660 0.151 Uiso 0.461(19) 1 calc R U P C 2
H7BL H 0.344740 0.691447 0.437357 0.151 Uiso 0.461(19) 1 calc R U P C 2
H7BM H 0.382540 0.710404 0.458069 0.151 Uiso 0.461(19) 1 calc R U P C 2
C7B6 C 0.4038(14) 0.6549(11) 0.4142(9) 0.089(7) Uani 0.461(19) 1 d D . P C 2
H7BN H 0.418522 0.646019 0.394798 0.134 Uiso 0.461(19) 1 calc R U P C 2
H7BO H 0.420319 0.655382 0.436998 0.134 Uiso 0.461(19) 1 calc R U P C 2
H7BP H 0.382519 0.636424 0.416286 0.134 Uiso 0.461(19) 1 calc R U P C 2
Pd8A Pd 0.83239(15) 0.35575(16) 0.64217(16) 0.0719(9) Uani 0.625(9) 1 d D . P D
1
N8A1 N 0.7953(5) 0.3154(5) 0.6596(5) 0.089(5) Uani 0.625(9) 1 d D U P D 1
N8A2 N 0.8696(4) 0.3091(5) 0.6401(4) 0.086(4) Uani 0.625(9) 1 d D U P D 1
C8A1 C 0.7580(8) 0.3116(11) 0.6377(9) 0.120(7) Uani 0.625(9) 1 d D U P D 1
H8AA H 0.745620 0.337861 0.635501 0.180 Uiso 0.625(9) 1 calc R U P D 1
H8AB H 0.761981 0.301575 0.613694 0.180 Uiso 0.625(9) 1 calc R U P D 1
H8AC H 0.741784 0.292902 0.649424 0.180 Uiso 0.625(9) 1 calc R U P D 1
C8A2 C 0.7877(9) 0.3285(9) 0.6967(6) 0.116(7) Uani 0.625(9) 1 d D U P D 1
H8AD H 0.775439 0.354794 0.695405 0.174 Uiso 0.625(9) 1 calc R U P D 1
H8AE H 0.770895 0.309042 0.706857 0.174 Uiso 0.625(9) 1 calc R U P D 1
H8AF H 0.811910 0.330062 0.712183 0.174 Uiso 0.625(9) 1 calc R U P D 1
C8A3 C 0.8137(6) 0.2758(6) 0.6628(7) 0.112(6) Uani 0.625(9) 1 d D U P D 1
H8AG H 0.818536 0.269055 0.688664 0.134 Uiso 0.625(9) 1 calc R U P D 1
H8AH H 0.795450 0.255732 0.651579 0.134 Uiso 0.625(9) 1 calc R U P D 1
C8A4 C 0.8488(7) 0.2717(7) 0.6469(9) 0.133(6) Uani 0.625(9) 1 d D U P D 1
H8AI H 0.843367 0.257428 0.623680 0.159 Uiso 0.625(9) 1 calc R U P D 1
H8AJ H 0.866025 0.254417 0.662829 0.159 Uiso 0.625(9) 1 calc R U P D 1
C8A5 C 0.9024(7) 0.3140(8) 0.6681(7) 0.141(9) Uani 0.625(9) 1 d D U P D 1
H8AK H 0.916025 0.338747 0.663559 0.212 Uiso 0.625(9) 1 calc R U P D 1
H8AL H 0.893020 0.315359 0.691902 0.212 Uiso 0.625(9) 1 calc R U P D 1
H8AM H 0.919674 0.291167 0.667204 0.212 Uiso 0.625(9) 1 calc R U P D 1
C8A6 C 0.8836(9) 0.3041(8) 0.6039(6) 0.125(8) Uani 0.625(9) 1 d D U P D 1
H8AN H 0.861799 0.300852 0.585594 0.187 Uiso 0.625(9) 1 calc R U P D 1
H8AO H 0.898319 0.327737 0.598256 0.187 Uiso 0.625(9) 1 calc R U P D 1
H8AP H 0.899936 0.280308 0.604051 0.187 Uiso 0.625(9) 1 calc R U P D 1
Pd8B Pd 0.8236(2) 0.3541(3) 0.6315(2) 0.0719(9) Uani 0.375(9) 1 d D . P D 2
N8B1 N 0.7874(8) 0.3096(7) 0.6446(8) 0.089(5) Uani 0.375(9) 1 d D U P D 2
N8B2 N 0.8576(7) 0.3064(7) 0.6205(7) 0.086(4) Uani 0.375(9) 1 d D U P D 2
C8B1 C 0.7478(12) 0.3158(18) 0.6276(16) 0.120(7) Uani 0.375(9) 1 d D U P D 2
H8BA H 0.738066 0.341376 0.635773 0.180 Uiso 0.375(9) 1 calc R U P D 2
H8BB H 0.747748 0.316232 0.601359 0.180 Uiso 0.375(9) 1 calc R U P D 2
H8BC H 0.731486 0.294004 0.634574 0.180 Uiso 0.375(9) 1 calc R U P D 2
C8B2 C 0.7884(16) 0.3084(15) 0.6846(8) 0.116(7) Uani 0.375(9) 1 d D U P D 2
H8BD H 0.814659 0.304310 0.695273 0.174 Uiso 0.375(9) 1 calc R U P D 2
H8BE H 0.778720 0.333817 0.693219 0.174 Uiso 0.375(9) 1 calc R U P D 2
H8BF H 0.772288 0.286431 0.691633 0.174 Uiso 0.375(9) 1 calc R U P D 2
C8B3 C 0.8012(8) 0.2706(9) 0.6315(11) 0.112(6) Uani 0.375(9) 1 d D U P D 2
H8BG H 0.790313 0.248278 0.644695 0.134 Uiso 0.375(9) 1 calc R U P D 2
H8BH H 0.792931 0.267359 0.605532 0.134 Uiso 0.375(9) 1 calc R U P D 2
C8B4 C 0.8429(9) 0.2699(11) 0.6377(13) 0.133(6) Uani 0.375(9) 1 d D U P D 2
H8BI H 0.852965 0.245483 0.627064 0.159 Uiso 0.375(9) 1 calc R U P D 2
H8BJ H 0.851118 0.269919 0.663918 0.159 Uiso 0.375(9) 1 calc R U P D 2
C8B5 C 0.8991(9) 0.3103(13) 0.6343(14) 0.141(9) Uani 0.375(9) 1 d D U P D 2
H8BK H 0.901455 0.314701 0.660409 0.212 Uiso 0.375(9) 1 calc R U P D 2
H8BL H 0.912626 0.285655 0.629045 0.212 Uiso 0.375(9) 1 calc R U P D 2
H8BM H 0.910301 0.332943 0.622488 0.212 Uiso 0.375(9) 1 calc R U P D 2
C8B6 C 0.8558(13) 0.2997(13) 0.5808(8) 0.125(8) Uani 0.375(9) 1 d D U P D 2
H8BN H 0.865431 0.323447 0.569215 0.187 Uiso 0.375(9) 1 calc R U P D 2
H8BO H 0.871605 0.276508 0.575947 0.187 Uiso 0.375(9) 1 calc R U P D 2
H8BP H 0.829355 0.294683 0.571042 0.187 Uiso 0.375(9) 1 calc R U P D 2
Pd9A Pd 0.97987(5) 0.83905(6) 0.34776(6) 0.0908(6) Uani 0.877(5) 1 d D . P E 1
N9A1 N 0.9685(4) 0.8854(4) 0.3124(4) 0.131(5) Uani 0.877(5) 1 d D . P E 1
N9A2 N 1.0287(4) 0.8321(4) 0.3221(4) 0.118(5) Uani 0.877(5) 1 d D . P E 1
C9A1 C 0.9571(6) 0.9206(5) 0.3324(6) 0.155(8) Uani 0.877(5) 1 d D . P E 1
H9AA H 0.977549 0.927598 0.351170 0.233 Uiso 0.877(5) 1 calc R U P E 1
H9AB H 0.952288 0.943197 0.315848 0.233 Uiso 0.877(5) 1 calc R U P E 1
H9AC H 0.933765 0.914463 0.343634 0.233 Uiso 0.877(5) 1 calc R U P E 1
C9A2 C 0.9382(6) 0.8734(7) 0.2834(6) 0.166(8) Uani 0.877(5) 1 d D . P E 1
H9AD H 0.946815 0.849932 0.270671 0.249 Uiso 0.877(5) 1 calc R U P E 1
H9AE H 0.914736 0.866792 0.294117 0.249 Uiso 0.877(5) 1 calc R U P E 1
H9AF H 0.933260 0.895525 0.266331 0.249 Uiso 0.877(5) 1 calc R U P E 1
C9A3 C 1.0055(5) 0.8956(5) 0.2973(6) 0.155(8) Uani 0.877(5) 1 d D . P E 1
H9AG H 1.000534 0.912109 0.275293 0.186 Uiso 0.877(5) 1 calc R U P E 1
H9AH H 1.022547 0.910678 0.315235 0.186 Uiso 0.877(5) 1 calc R U P E 1
C9A4 C 1.0232(6) 0.8563(6) 0.2887(5) 0.147(8) Uani 0.877(5) 1 d D . P E 1
H9AI H 1.006354 0.841899 0.270146 0.177 Uiso 0.877(5) 1 calc R U P E 1
H9AJ H 1.048080 0.860918 0.279244 0.177 Uiso 0.877(5) 1 calc R U P E 1
C9A5 C 1.0627(5) 0.8474(7) 0.3450(5) 0.167(9) Uani 0.877(5) 1 d D . P E 1
H9AK H 1.066599 0.831580 0.367148 0.251 Uiso 0.877(5) 1 calc R U P E 1
H9AL H 1.085288 0.845270 0.331785 0.251 Uiso 0.877(5) 1 calc R U P E 1
H9AM H 1.058570 0.875496 0.351049 0.251 Uiso 0.877(5) 1 calc R U P E 1
C9A6 C 1.0362(6) 0.7892(5) 0.3128(6) 0.155(8) Uani 0.877(5) 1 d D . P E 1
H9AN H 1.039803 0.773313 0.334894 0.233 Uiso 0.877(5) 1 calc R U P E 1
H9AO H 1.014357 0.778772 0.297162 0.233 Uiso 0.877(5) 1 calc R U P E 1
H9AP H 1.059206 0.787735 0.300149 0.233 Uiso 0.877(5) 1 calc R U P E 1
Pd9B Pd 0.9703(4) 0.8241(4) 0.3315(4) 0.0908(6) Uani 0.123(5) 1 d D . P E 2
N9B1 N 0.947(2) 0.858(2) 0.2889(17) 0.131(5) Uani 0.123(5) 1 d D . P E 2
N9B2 N 1.0125(18) 0.811(2) 0.2994(18) 0.118(5) Uani 0.123(5) 1 d D . P E 2
C9B1 C 0.931(4) 0.894(3) 0.307(3) 0.155(8) Uani 0.123(5) 1 d D . P E 2
H9BA H 0.907122 0.886024 0.316887 0.233 Uiso 0.123(5) 1 calc R U P E 2
H9BB H 0.949357 0.903085 0.326729 0.233 Uiso 0.123(5) 1 calc R U P E 2
H9BC H 0.925525 0.915423 0.289553 0.233 Uiso 0.123(5) 1 calc R U P E 2
C9B2 C 0.919(3) 0.848(4) 0.257(3) 0.166(8) Uani 0.123(5) 1 d D . P E 2
H9BD H 0.928873 0.824576 0.244322 0.249 Uiso 0.123(5) 1 calc R U P E 2
H9BE H 0.894320 0.840925 0.264919 0.249 Uiso 0.123(5) 1 calc R U P E 2
H9BF H 0.916170 0.870450 0.240211 0.249 Uiso 0.123(5) 1 calc R U P E 2
C9B3 C 0.983(2) 0.872(2) 0.274(3) 0.155(8) Uani 0.123(5) 1 d D . P E 2
H9BG H 0.977389 0.888313 0.252468 0.186 Uiso 0.123(5) 1 calc R U P E 2
H9BH H 0.999089 0.887638 0.292528 0.186 Uiso 0.123(5) 1 calc R U P E 2
C9B4 C 1.004(3) 0.834(3) 0.2653(19) 0.147(8) Uani 0.123(5) 1 d D . P E 2
H9BI H 0.988036 0.818319 0.247240 0.177 Uiso 0.123(5) 1 calc R U P E 2
H9BJ H 1.028085 0.841292 0.255135 0.177 Uiso 0.123(5) 1 calc R U P E 2
C9B5 C 1.045(4) 0.830(4) 0.322(3) 0.167(9) Uani 0.123(5) 1 d D . P E 2
H9BK H 1.050617 0.815092 0.344394 0.251 Uiso 0.123(5) 1 calc R U P E 2
H9BL H 1.067527 0.830817 0.308755 0.251 Uiso 0.123(5) 1 calc R U P E 2
H9BM H 1.037821 0.857733 0.327803 0.251 Uiso 0.123(5) 1 calc R U P E 2
C9B6 C 1.023(5) 0.769(3) 0.291(3) 0.155(8) Uani 0.123(5) 1 d D . P E 2
H9BN H 1.028810 0.753844 0.313730 0.233 Uiso 0.123(5) 1 calc R U P E 2
H9BO H 1.002303 0.755859 0.276294 0.233 Uiso 0.123(5) 1 calc R U P E 2
H9BP H 1.046161 0.768968 0.278113 0.233 Uiso 0.123(5) 1 calc R U P E 2
Pd10 Pd 0.74054(4) 0.35169(4) 0.35641(3) 0.1107(4) Uani 1 1 d D . . . .
N1C1 N 0.7181(5) 0.2951(5) 0.3653(6) 0.124(6) Uani 0.73(2) 1 d D . P F 1
N1C2 N 0.7831(6) 0.3215(8) 0.3343(8) 0.121(6) Uani 0.73(2) 1 d D . P F 1
C1C1 C 0.7260(7) 0.2849(8) 0.4046(6) 0.136(9) Uani 0.73(2) 1 d D . P F 1
H1CA H 0.712650 0.303915 0.418893 0.205 Uiso 0.73(2) 1 calc R U P F 1
H1CB H 0.717020 0.257745 0.408737 0.205 Uiso 0.73(2) 1 calc R U P F 1
H1CC H 0.753534 0.286505 0.411757 0.205 Uiso 0.73(2) 1 calc R U P F 1
C1C2 C 0.6751(5) 0.2928(8) 0.3550(8) 0.145(10) Uani 0.73(2) 1 d D . P F 1
H1CD H 0.669418 0.299342 0.329393 0.217 Uiso 0.73(2) 1 calc R U P F 1
H1CE H 0.666136 0.265643 0.359384 0.217 Uiso 0.73(2) 1 calc R U P F 1
H1CF H 0.662144 0.311867 0.369520 0.217 Uiso 0.73(2) 1 calc R U P F 1
C1C3 C 0.7372(7) 0.2679(8) 0.3405(7) 0.131(10) Uani 0.73(2) 1 d D . P F 1
H1CG H 0.734164 0.239692 0.347816 0.157 Uiso 0.73(2) 1 calc R U P F 1
H1CH H 0.725200 0.271074 0.315529 0.157 Uiso 0.73(2) 1 calc R U P F 1
C1C4 C 0.7789(7) 0.2781(9) 0.3423(11) 0.127(8) Uani 0.73(2) 1 d D . P F 1
H1CI H 0.791546 0.271994 0.366556 0.152 Uiso 0.73(2) 1 calc R U P F 1
H1CJ H 0.791194 0.261895 0.324486 0.152 Uiso 0.73(2) 1 calc R U P F 1
C1C5 C 0.7802(9) 0.3302(7) 0.2949(7) 0.110(7) Uani 0.73(2) 1 d D . P F 1
H1CK H 0.783218 0.358969 0.291169 0.165 Uiso 0.73(2) 1 calc R U P F 1
H1CL H 0.800367 0.315699 0.284008 0.165 Uiso 0.73(2) 1 calc R U P F 1
H1CM H 0.755226 0.321521 0.283649 0.165 Uiso 0.73(2) 1 calc R U P F 1
C1C6 C 0.8220(11) 0.3359(16) 0.3501(14) 0.148(10) Uani 0.73(2) 1 d D . P F 1
H1CN H 0.824966 0.330736 0.376123 0.222 Uiso 0.73(2) 1 calc R U P F 1
H1CO H 0.841861 0.321676 0.338738 0.222 Uiso 0.73(2) 1 calc R U P F 1
H1CP H 0.824185 0.364713 0.345842 0.222 Uiso 0.73(2) 1 calc R U P F 1
N1D1 N 0.7108(12) 0.2995(9) 0.3433(13) 0.124(6) Uani 0.27(2) 1 d D . P F 2
N1D2 N 0.7857(16) 0.331(2) 0.331(2) 0.121(6) Uani 0.27(2) 1 d D . P F 2
C1D1 C 0.708(2) 0.278(2) 0.3788(17) 0.136(9) Uani 0.27(2) 1 d D . P F 2
H1DA H 0.690487 0.292770 0.392882 0.205 Uiso 0.27(2) 1 calc R U P F 2
H1DB H 0.698331 0.250926 0.374142 0.205 Uiso 0.27(2) 1 calc R U P F 2
H1DC H 0.733297 0.276902 0.392347 0.205 Uiso 0.27(2) 1 calc R U P F 2
C1D2 C 0.6720(14) 0.300(2) 0.3216(19) 0.145(10) Uani 0.27(2) 1 d D . P F 2
H1DD H 0.653988 0.315120 0.334869 0.217 Uiso 0.27(2) 1 calc R U P F 2
H1DE H 0.674221 0.313356 0.298399 0.217 Uiso 0.27(2) 1 calc R U P F 2
H1DF H 0.662831 0.272811 0.317446 0.217 Uiso 0.27(2) 1 calc R U P F 2
C1D3 C 0.7376(17) 0.277(2) 0.3223(17) 0.131(10) Uani 0.27(2) 1 d D . P F 2
H1DG H 0.734193 0.247551 0.326328 0.157 Uiso 0.27(2) 1 calc R U P F 2
H1DH H 0.731189 0.281893 0.296291 0.157 Uiso 0.27(2) 1 calc R U P F 2
C1D4 C 0.7784(15) 0.287(3) 0.333(3) 0.127(8) Uani 0.27(2) 1 d D . P F 2
H1DI H 0.786025 0.277624 0.357382 0.152 Uiso 0.27(2) 1 calc R U P F 2
H1DJ H 0.794496 0.273614 0.316241 0.152 Uiso 0.27(2) 1 calc R U P F 2
C1D5 C 0.778(3) 0.3494(19) 0.295(2) 0.110(7) Uani 0.27(2) 1 d D . P F 2
H1DK H 0.783385 0.378097 0.296375 0.165 Uiso 0.27(2) 1 calc R U P F 2
H1DL H 0.793980 0.336719 0.278254 0.165 Uiso 0.27(2) 1 calc R U P F 2
H1DM H 0.750911 0.345386 0.286101 0.165 Uiso 0.27(2) 1 calc R U P F 2
C1D6 C 0.826(3) 0.340(4) 0.345(4) 0.148(10) Uani 0.27(2) 1 d D . P F 2
H1DN H 0.830755 0.369128 0.343945 0.222 Uiso 0.27(2) 1 calc R U P F 2
H1DO H 0.831464 0.331058 0.370011 0.222 Uiso 0.27(2) 1 calc R U P F 2
H1DP H 0.843631 0.326412 0.330054 0.222 Uiso 0.27(2) 1 calc R U P F 2
Pd11 Pd 0.54405(3) 0.56008(3) 0.26872(2) 0.0706(3) Uani 1 1 d . . . . .
Pd1G Pd 0.50686(3) 0.76625(4) 0.67140(3) 0.1033(4) Uani 1 1 d D . . . .
N1G1 N 0.4596(3) 0.7469(4) 0.6950(4) 0.135(4) Uani 1 1 d D U . . .
N1G2 N 0.5103(4) 0.8107(4) 0.7083(4) 0.143(5) Uani 1 1 d D U . . .
C1G1 C 0.4254(5) 0.7404(7) 0.6693(5) 0.185(8) Uani 1 1 d D U . . .
H1GA H 0.430126 0.718383 0.652974 0.277 Uiso 1 1 calc R U . . .
H1GB H 0.403604 0.733621 0.682558 0.277 Uiso 1 1 calc R U . . .
H1GC H 0.419637 0.764832 0.655276 0.277 Uiso 1 1 calc R U . . .
C1G2 C 0.4697(6) 0.7110(6) 0.7159(6) 0.203(10) Uani 1 1 d D U . . .
H1GD H 0.476940 0.689787 0.699729 0.304 Uiso 1 1 calc R U . . .
H1GE H 0.491233 0.716772 0.733893 0.304 Uiso 1 1 calc R U . . .
H1GF H 0.447764 0.702184 0.727994 0.304 Uiso 1 1 calc R U . . .
C1G3 C 0.4486(6) 0.7797(6) 0.7171(6) 0.188(8) Uani 1 1 d D U . . .
H1GG H 0.434533 0.768687 0.736533 0.226 Uiso 1 1 calc R U . . .
H1GH H 0.430745 0.797220 0.702027 0.226 Uiso 1 1 calc R U . . .
C1G4 C 0.4799(5) 0.8040(6) 0.7333(5) 0.178(7) Uani 1 1 d D U . . .
H1GI H 0.491456 0.790665 0.755503 0.214 Uiso 1 1 calc R U . . .
H1GJ H 0.469852 0.830214 0.740285 0.214 Uiso 1 1 calc R U . . .
C1G5 C 0.5041(6) 0.8505(5) 0.6910(5) 0.169(7) Uani 1 1 d D U . . .
H1GK H 0.480044 0.850246 0.675167 0.253 Uiso 1 1 calc R U . . .
H1GL H 0.502750 0.871025 0.709580 0.253 Uiso 1 1 calc R U . . .
H1GM H 0.525221 0.856595 0.676713 0.253 Uiso 1 1 calc R U . . .
C1G6 C 0.5466(5) 0.8117(7) 0.7319(5) 0.175(8) Uani 1 1 d D U . . .
H1GN H 0.551090 0.785626 0.743547 0.262 Uiso 1 1 calc R U . . .
H1GO H 0.567617 0.817932 0.717552 0.262 Uiso 1 1 calc R U . . .
H1GP H 0.545147 0.832362 0.750419 0.262 Uiso 1 1 calc R U . . .
C1CL C 0.7516(5) 0.6819(6) 0.4996(5) 0.132(6) Uani 1 1 d . . . . .
Cl1 Cl 0.76185(11) 0.64777(15) 0.53522(14) 0.1361(16) Uani 1 1 d . . . . .
Cl2 Cl 0.70973(13) 0.71203(15) 0.50526(11) 0.1300(15) Uani 1 1 d . . . . .
Cl3 Cl 0.78946(14) 0.71804(15) 0.49718(12) 0.1360(16) Uani 1 1 d . . . . .
Cl4 Cl 0.74407(12) 0.65299(15) 0.45892(15) 0.1406(17) Uani 1 1 d . . . . .
O1 O 0.58073(19) 0.6586(2) 0.50990(17) 0.0615(18) Uani 1 1 d . . . . .
O2 O 0.65013(19) 0.5610(2) 0.43444(17) 0.0665(19) Uani 1 1 d . . . . .
O3 O 0.71960(18) 0.52257(19) 0.59447(17) 0.0561(17) Uani 1 1 d . . . . .
O4 O 0.6238(3) 0.6217(3) 0.4686(2) 0.101(3) Uani 1 1 d . . . . .
O5 O 0.72065(17) 0.5355(2) 0.52407(16) 0.0563(17) Uani 1 1 d . . . . .
O6 O 0.65376(19) 0.6241(2) 0.59641(18) 0.0621(18) Uani 1 1 d . . . . .
O7 O 0.6243(2) 0.5015(2) 0.6158(2) 0.070(2) Uani 1 1 d . . . . .
O8 O 0.5272(2) 0.5996(3) 0.5611(2) 0.083(2) Uani 1 1 d . . . . .
O9 O 0.6138(3) 0.4655(2) 0.4457(2) 0.084(2) Uani 1 1 d . . . . .
O10 O 0.5598(3) 0.5342(3) 0.5920(2) 0.108(3) Uani 1 1 d . . . . .
O11 O 0.5284(2) 0.5395(3) 0.4661(2) 0.087(2) Uani 1 1 d . . . . .
O12 O 0.6278(2) 0.4523(2) 0.5162(2) 0.075(2) Uani 1 1 d . . . . .
O13 O 0.6834(2) 0.7867(2) 0.60412(19) 0.070(2) Uani 1 1 d . . . . .
O14 O 0.77838(18) 0.6832(2) 0.66445(17) 0.0578(17) Uani 1 1 d . . . . .
O15 O 0.8434(2) 0.8473(3) 0.56570(19) 0.076(2) Uani 1 1 d . . . . .
O16 O 0.7269(2) 0.7234(3) 0.6234(3) 0.104(3) Uani 1 1 d . . . . .
O17 O 0.86041(19) 0.7367(2) 0.61056(19) 0.070(2) Uani 1 1 d . . . . .
O18 O 0.7705(2) 0.8321(2) 0.55594(19) 0.072(2) Uani 1 1 d . . . . .
O19 O 0.83669(19) 0.7345(2) 0.73137(18) 0.0615(18) Uani 1 1 d . . . . .
O20 O 0.8804(2) 0.8522(2) 0.66358(19) 0.074(2) Uani 1 1 d . . . . .
O21 O 0.7006(2) 0.8769(3) 0.6555(2) 0.085(2) Uani 1 1 d . . . . .
O22 O 0.8630(2) 0.8030(2) 0.7127(2) 0.075(2) Uani 1 1 d . . . . .
O23 O 0.7721(3) 0.8998(3) 0.6617(3) 0.099(3) Uani 1 1 d . . . . .
O24 O 0.7310(2) 0.7867(2) 0.7256(2) 0.077(2) Uani 1 1 d . . . . .
O25 O 0.87190(19) 0.5805(2) 0.56689(18) 0.0666(19) Uani 1 1 d . . . . .
O26 O 0.9148(2) 0.6982(2) 0.49338(18) 0.070(2) Uani 1 1 d . . . . .
O27 O 0.8109(2) 0.5374(3) 0.40521(19) 0.075(2) Uani 1 1 d . . . . .
O28 O 0.8882(3) 0.6444(3) 0.5325(2) 0.109(3) Uani 1 1 d . . . . .
O29 O 0.8509(2) 0.6505(2) 0.4064(2) 0.074(2) Uani 1 1 d . . . . .
O30 O 0.80703(18) 0.5444(2) 0.47645(17) 0.0631(19) Uani 1 1 d . . . . .
O31 O 0.9155(2) 0.5458(3) 0.3893(2) 0.084(2) Uani 1 1 d . . . . .
O32 O 0.9897(2) 0.6655(2) 0.4512(2) 0.078(2) Uani 1 1 d . . . . .
O33 O 0.9294(2) 0.5062(2) 0.5601(2) 0.081(2) Uani 1 1 d . . . . .
O34 O 0.9611(3) 0.6003(3) 0.4166(2) 0.098(3) Uani 1 1 d . . . . .
O35 O 0.9991(3) 0.6003(3) 0.5423(2) 0.084(2) Uani 1 1 d . . . . .
O36 O 0.9194(2) 0.4957(3) 0.4899(2) 0.082(2) Uani 1 1 d . . . . .
O37 O 0.8011(2) 0.8072(3) 0.4078(2) 0.079(2) Uani 1 1 d . . . . .
O38 O 0.7264(2) 0.6905(3) 0.3404(2) 0.079(2) Uani 1 1 d . . . . .
O39 O 0.6343(2) 0.8317(3) 0.44722(19) 0.072(2) Uani 1 1 d . . . . .
O40 O 0.7080(2) 0.8285(2) 0.45816(19) 0.071(2) Uani 1 1 d . . . . .
O41 O 0.7676(3) 0.7420(4) 0.3807(3) 0.129(4) Uani 1 1 d . . . . .
O42 O 0.6364(2) 0.7216(2) 0.39846(19) 0.073(2) Uani 1 1 d . . . . .
O43 O 0.6567(2) 0.7311(2) 0.28039(17) 0.0631(18) Uani 1 1 d . . . . .
O44 O 0.6174(2) 0.7928(2) 0.2994(2) 0.077(2) Uani 1 1 d . . . . .
O45 O 0.6909(2) 0.8984(2) 0.35836(18) 0.0686(19) Uani 1 1 d . . . . .
O46 O 0.7512(2) 0.8037(3) 0.2856(2) 0.084(2) Uani 1 1 d . . . . .
O47 O 0.5935(2) 0.8310(2) 0.35266(17) 0.0637(18) Uani 1 1 d . . . . .
O48 O 0.7669(2) 0.8921(2) 0.36040(19) 0.074(2) Uani 1 1 d . . . . .
N1 N 0.4669(3) 0.7179(3) 0.4383(2) 0.068(2) Uani 1 1 d . . . . .
N2 N 0.5821(3) 0.5485(3) 0.3118(2) 0.072(3) Uani 1 1 d . . . . .
N3 N 0.7927(3) 0.4019(3) 0.6405(3) 0.071(3) Uani 1 1 d . . . . .
N4 N 0.6699(3) 0.5406(3) 0.7425(2) 0.071(3) Uani 1 1 d . . . . .
N5 N 0.5023(3) 0.7206(4) 0.6353(3) 0.092(3) Uani 1 1 d . . . . .
N6 N 0.6971(4) 0.3797(4) 0.3762(4) 0.109(4) Uani 1 1 d . . . . .
N7 N 0.5535(3) 0.7838(3) 0.6480(3) 0.086(3) Uani 1 1 d . . . . .
N8 N 0.7215(3) 0.6013(3) 0.7573(2) 0.068(2) Uani 1 1 d . . . . .
N9 N 0.8667(5) 0.9813(4) 0.5136(3) 0.107(4) Uani 1 1 d . . . . .
N10 N 0.9328(3) 0.6249(3) 0.7445(2) 0.068(2) Uani 1 1 d . . . . .
N11 N 1.0094(3) 0.8238(4) 0.6255(3) 0.085(3) Uani 1 1 d . . . . .
N12 N 0.6216(4) 0.9713(3) 0.5760(3) 0.097(3) Uani 1 1 d . . . . .
N13 N 0.9413(3) 0.5710(3) 0.6896(3) 0.074(3) Uani 1 1 d . . . . .
N14 N 1.0126(3) 0.7760(4) 0.5670(3) 0.087(3) Uani 1 1 d . . . . .
N15 N 0.7653(4) 0.4055(4) 0.3558(3) 0.103(4) Uani 1 1 d . . . . .
N16 N 0.8605(3) 0.5713(4) 0.2627(3) 0.088(3) Uani 1 1 d . . . . .
N17 N 0.9931(3) 0.7915(3) 0.3802(3) 0.081(3) Uani 1 1 d . . . . .
N18 N 0.8654(3) 0.3972(3) 0.6231(3) 0.086(3) Uani 1 1 d . . . . .
N19 N 0.9297(3) 0.8412(3) 0.3694(4) 0.090(3) Uani 1 1 d . . . . .
N20 N 0.7982(4) 0.6214(4) 0.2475(3) 0.102(4) Uani 1 1 d . . . . .
N21 N 0.5933(3) 0.9578(4) 0.5048(3) 0.089(3) Uani 1 1 d . . . . .
N22 N 0.5779(3) 0.6077(3) 0.2616(2) 0.068(2) Uani 1 1 d . . . . .
N23 N 0.4705(2) 0.7750(3) 0.3864(2) 0.064(2) Uani 1 1 d . . . . .
N24 N 0.8364(4) 0.9908(4) 0.4429(3) 0.098(4) Uani 1 1 d . . . . .
N27 N 1.0098(3) 0.6028(4) 0.7805(3) 0.092(3) Uani 1 1 d . . . . .
N28 N 1.0191(4) 0.5481(4) 0.7256(4) 0.105(4) Uani 1 1 d . . . . .
N31 N 0.6124(4) 1.0600(4) 0.5665(5) 0.135(5) Uani 1 1 d . . . . .
N32 N 0.5777(4) 1.0466(4) 0.4953(4) 0.120(4) Uani 1 1 d . . . . .
N39 N 0.5040(3) 0.5742(3) 0.2267(2) 0.072(3) Uani 1 1 d . . . . .
N40 N 0.5117(3) 0.5113(3) 0.2759(2) 0.075(3) Uani 1 1 d . . . . .
C1 C 0.4712(3) 0.7382(3) 0.4696(3) 0.070(3) Uani 1 1 d . . . . .
H1 H 0.453854 0.759201 0.473381 0.084 Uiso 1 1 calc R U . . .
C2 C 0.5005(3) 0.7294(4) 0.4968(3) 0.072(3) Uani 1 1 d . . . . .
H2 H 0.501731 0.742707 0.519349 0.087 Uiso 1 1 calc R U . . .
C3 C 0.5277(3) 0.7007(3) 0.4901(3) 0.066(3) Uani 1 1 d . . . . .
C4 C 0.5235(3) 0.6814(4) 0.4566(3) 0.073(3) Uani 1 1 d . . . . .
H4 H 0.541642 0.662013 0.450801 0.087 Uiso 1 1 calc R U . . .
C5 C 0.4933(3) 0.6905(4) 0.4325(3) 0.077(3) Uani 1 1 d . . . . .
H5 H 0.490800 0.676581 0.410134 0.092 Uiso 1 1 calc R U . . .
C6 C 0.5762(3) 0.5686(4) 0.3423(3) 0.074(3) Uani 1 1 d . . . . .
H6 H 0.553176 0.583347 0.343122 0.089 Uiso 1 1 calc R U . . .
C7 C 0.6362(3) 0.5468(4) 0.3726(3) 0.067(3) Uani 1 1 d . . . . .
C8 C 0.6030(3) 0.5683(4) 0.3724(3) 0.075(3) Uani 1 1 d . . . . .
H8 H 0.598246 0.583175 0.393163 0.090 Uiso 1 1 calc R U . . .
C9 C 0.6148(4) 0.5274(4) 0.3119(3) 0.076(3) Uani 1 1 d . . . . .
H9 H 0.619573 0.513644 0.290528 0.091 Uiso 1 1 calc R U . . .
C10 C 0.6414(3) 0.5249(4) 0.3414(3) 0.073(3) Uani 1 1 d . . . . .
H10 H 0.663265 0.508359 0.340726 0.088 Uiso 1 1 calc R U . . .
C11 C 0.7713(3) 0.4127(4) 0.6091(4) 0.080(3) Uani 1 1 d . . . . .
H11 H 0.769841 0.394386 0.589501 0.096 Uiso 1 1 calc R U . . .
C12 C 0.7522(3) 0.4479(3) 0.6042(3) 0.072(3) Uani 1 1 d . . . . .
H12 H 0.736881 0.453281 0.582260 0.086 Uiso 1 1 calc R U . . .
C13 C 0.7557(3) 0.4763(3) 0.6324(3) 0.058(3) Uani 1 1 d . . . . .
C14 C 0.7772(3) 0.4646(4) 0.6638(3) 0.067(3) Uani 1 1 d . . . . .
H14 H 0.779348 0.482182 0.683952 0.081 Uiso 1 1 calc R U . . .
C15 C 0.7950(3) 0.4293(4) 0.6664(3) 0.073(3) Uani 1 1 d . . . . .
H15 H 0.810320 0.423418 0.688224 0.087 Uiso 1 1 calc R U . . .
C16 C 0.5599(3) 0.6922(3) 0.5175(3) 0.060(3) Uani 1 1 d . . . . .
C17 C 0.5754(3) 0.7099(4) 0.5472(3) 0.073(3) Uani 1 1 d . . . . .
H17 H 0.566372 0.733123 0.558264 0.088 Uiso 1 1 calc R U . . .
C18 C 0.6085(3) 0.6867(4) 0.5593(3) 0.074(3) Uani 1 1 d . . . . .
H18 H 0.625783 0.691928 0.580006 0.089 Uiso 1 1 calc R U . . .
C19 C 0.6106(3) 0.6563(4) 0.5361(3) 0.063(3) Uani 1 1 d . . . . .
C20 C 0.6645(4) 0.5461(4) 0.4038(3) 0.077(3) Uani 1 1 d . . . . .
C21 C 0.7021(3) 0.5379(4) 0.4109(3) 0.076(3) Uani 1 1 d . . . . .
H21 H 0.718356 0.526901 0.394560 0.091 Uiso 1 1 calc R U . . .
C22 C 0.7127(3) 0.5487(4) 0.4469(3) 0.069(3) Uani 1 1 d . . . . .
H22 H 0.737584 0.546798 0.459334 0.083 Uiso 1 1 calc R U . . .
C23 C 0.6807(3) 0.5626(3) 0.4608(3) 0.063(3) Uani 1 1 d . . . . .
C24 C 0.7383(3) 0.5153(3) 0.6274(3) 0.056(3) Uani 1 1 d . . . . .
C25 C 0.7381(3) 0.5473(4) 0.6487(3) 0.064(3) Uani 1 1 d . . . . .
H25 H 0.749263 0.549595 0.672922 0.077 Uiso 1 1 calc R U . . .
C26 C 0.7177(3) 0.5776(4) 0.6276(3) 0.068(3) Uani 1 1 d . . . . .
H26 H 0.712369 0.603935 0.635176 0.082 Uiso 1 1 calc R U . . .
C27 C 0.7073(3) 0.5613(3) 0.5947(3) 0.055(3) Uani 1 1 d . . . . .
C28 C 0.6378(3) 0.6234(3) 0.5335(3) 0.061(3) Uani 1 1 d . . . . .
C29 C 0.6446(3) 0.6081(3) 0.5001(3) 0.063(3) Uani 1 1 d . . . . .
C30 C 0.6724(3) 0.5773(3) 0.4963(3) 0.060(3) Uani 1 1 d . . . . .
C31 C 0.6922(3) 0.5622(3) 0.5274(3) 0.051(2) Uani 1 1 d . . . . .
C32 C 0.6854(3) 0.5768(3) 0.5619(3) 0.053(2) Uani 1 1 d . . . . .
C33 C 0.6594(3) 0.6079(3) 0.5638(3) 0.060(3) Uani 1 1 d . . . . .
C34 C 0.6227(4) 0.6060(4) 0.6129(3) 0.091(4) Uani 1 1 d . . . . .
H34A H 0.598566 0.611463 0.598194 0.137 Uiso 1 1 calc R U . . .
H34B H 0.621641 0.617135 0.637080 0.137 Uiso 1 1 calc R U . . .
H34C H 0.626656 0.576986 0.614681 0.137 Uiso 1 1 calc R U . . .
C35 C 0.7069(3) 0.4944(3) 0.5173(3) 0.073(3) Uani 1 1 d . . . . .
H35A H 0.687014 0.494353 0.496878 0.109 Uiso 1 1 calc R U . . .
H35B H 0.696256 0.484157 0.538765 0.109 Uiso 1 1 calc R U . . .
H35C H 0.728125 0.477381 0.511715 0.109 Uiso 1 1 calc R U . . .
C36 C 0.6369(6) 0.6570(6) 0.4542(5) 0.176(11) Uani 1 1 d . . . . .
H36A H 0.640940 0.677201 0.473261 0.212 Uiso 1 1 calc R U . . .
H36B H 0.617861 0.666844 0.435207 0.212 Uiso 1 1 calc R U . . .
H36C H 0.660971 0.651893 0.444019 0.212 Uiso 1 1 calc R U . . .
C37 C 0.6901(3) 0.5076(4) 0.7348(3) 0.071(3) Uani 1 1 d . . . . .
H37 H 0.709342 0.498127 0.752384 0.086 Uiso 1 1 calc R U . . .
C38 C 0.6839(3) 0.4870(4) 0.7022(3) 0.072(3) Uani 1 1 d . . . . .
H38 H 0.698570 0.464081 0.697662 0.087 Uiso 1 1 calc R U . . .
C39 C 0.6544(3) 0.5015(4) 0.6756(3) 0.064(3) Uani 1 1 d . . . . .
C40 C 0.6342(3) 0.5332(4) 0.6855(3) 0.075(3) Uani 1 1 d . . . . .
H40 H 0.613640 0.542253 0.669097 0.090 Uiso 1 1 calc R U . . .
C41 C 0.6412(3) 0.5527(4) 0.7168(3) 0.071(3) Uani 1 1 d . . . . .
H41 H 0.626139 0.575324 0.721435 0.085 Uiso 1 1 calc R U . . .
C42 C 0.5250(4) 0.6878(5) 0.6397(4) 0.092(4) Uani 1 1 d . . . . .
H42 H 0.542292 0.685715 0.660863 0.110 Uiso 1 1 calc R U . . .
C43 C 0.5238(4) 0.6577(4) 0.6148(4) 0.088(4) Uani 1 1 d . . . . .
H43 H 0.539838 0.634963 0.619253 0.106 Uiso 1 1 calc R U . . .
C44 C 0.5000(3) 0.6598(4) 0.5835(4) 0.075(3) Uani 1 1 d . . . . .
C45 C 0.4784(4) 0.6938(5) 0.5789(4) 0.095(4) Uani 1 1 d . . . . .
H45 H 0.461687 0.696528 0.557431 0.114 Uiso 1 1 calc R U . . .
C46 C 0.4797(3) 0.7242(5) 0.6036(4) 0.092(4) Uani 1 1 d . . . . .
H46 H 0.464938 0.747726 0.598719 0.110 Uiso 1 1 calc R U . . .
C47 C 0.6675(5) 0.3918(5) 0.3533(4) 0.108(5) Uani 1 1 d . . . . .
H47 H 0.666717 0.383669 0.328803 0.130 Uiso 1 1 calc R U . . .
C48 C 0.6385(5) 0.4149(5) 0.3630(4) 0.107(5) Uani 1 1 d . . . . .
H48 H 0.617670 0.422328 0.346124 0.129 Uiso 1 1 calc R U . . .
C49 C 0.6407(5) 0.4278(4) 0.4001(4) 0.095(4) Uani 1 1 d . . . . .
C50 C 0.6716(5) 0.4171(5) 0.4224(4) 0.100(4) Uani 1 1 d . . . . .
H50 H 0.673810 0.426289 0.446605 0.120 Uiso 1 1 calc R U . . .
C51 C 0.6995(5) 0.3936(5) 0.4114(4) 0.117(5) Uani 1 1 d . . . . .
H51 H 0.720840 0.386717 0.427829 0.140 Uiso 1 1 calc R U . . .
C52 C 0.6488(3) 0.4819(4) 0.6415(3) 0.071(3) Uani 1 1 d . . . . .
C53 C 0.6615(3) 0.4486(4) 0.6264(3) 0.074(3) Uani 1 1 d . . . . .
H53 H 0.678509 0.429467 0.638025 0.089 Uiso 1 1 calc R U . . .
C54 C 0.6453(3) 0.4468(4) 0.5905(3) 0.068(3) Uani 1 1 d . . . . .
H54 H 0.649790 0.426852 0.573263 0.082 Uiso 1 1 calc R U . . .
C55 C 0.6221(3) 0.4787(4) 0.5851(3) 0.072(3) Uani 1 1 d . . . . .
C56 C 0.4994(4) 0.6300(4) 0.5580(4) 0.083(4) Uani 1 1 d . . . . .
C57 C 0.4749(3) 0.6226(4) 0.5276(4) 0.087(4) Uani 1 1 d . . . . .
H57 H 0.453143 0.637994 0.519160 0.104 Uiso 1 1 calc R U . . .
C58 C 0.4889(3) 0.5867(4) 0.5108(3) 0.080(3) Uani 1 1 d . . . . .
H58 H 0.478353 0.574614 0.488984 0.096 Uiso 1 1 calc R U . . .
C59 C 0.5198(4) 0.5738(4) 0.5325(3) 0.076(3) Uani 1 1 d . . . . .
C60 C 0.6084(5) 0.4503(4) 0.4114(4) 0.098(4) Uani 1 1 d . . . . .
C61 C 0.5712(6) 0.4553(5) 0.3986(5) 0.120(6) Uani 1 1 d . . . . .
H61 H 0.559613 0.447299 0.375610 0.144 Uiso 1 1 calc R U . . .
C62 C 0.5534(4) 0.4741(5) 0.4249(4) 0.102(5) Uani 1 1 d . . . . .
H62 H 0.527348 0.482056 0.423229 0.123 Uiso 1 1 calc R U . . .
C63 C 0.5789(4) 0.4793(4) 0.4533(3) 0.084(4) Uani 1 1 d . . . . .
C64 C 0.5976(3) 0.4944(4) 0.5549(3) 0.070(3) Uani 1 1 d . . . . .
C65 C 0.5683(3) 0.5224(4) 0.5587(3) 0.079(3) Uani 1 1 d . . . . .
C66 C 0.5474(3) 0.5405(4) 0.5290(3) 0.072(3) Uani 1 1 d . . . . .
C67 C 0.5514(4) 0.5258(4) 0.4948(3) 0.077(3) Uani 1 1 d . . . . .
C68 C 0.5780(3) 0.4956(4) 0.4890(3) 0.075(3) Uani 1 1 d . . . . .
C70 C 0.6007(3) 0.4803(4) 0.5199(3) 0.068(3) Uani 1 1 d . . . . .
C71 C 0.5426(4) 0.5008(7) 0.6129(4) 0.142(8) Uani 1 1 d . . . . .
H71A H 0.530839 0.480880 0.596001 0.213 Uiso 1 1 calc R U . . .
H71B H 0.523218 0.511983 0.627076 0.213 Uiso 1 1 calc R U . . .
H71C H 0.562758 0.488098 0.629067 0.213 Uiso 1 1 calc R U . . .
C72 C 0.6130(4) 0.4122(4) 0.5089(3) 0.088(4) Uani 1 1 d . . . . .
H72A H 0.598654 0.411598 0.485034 0.132 Uiso 1 1 calc R U . . .
H72B H 0.596157 0.404863 0.527191 0.132 Uiso 1 1 calc R U . . .
H72C H 0.634285 0.393231 0.509668 0.132 Uiso 1 1 calc R U . . .
C73 C 0.5457(5) 0.5710(5) 0.4477(4) 0.119(5) Uani 1 1 d . . . . .
H73A H 0.568266 0.560711 0.437324 0.178 Uiso 1 1 calc R U . . .
H73B H 0.553449 0.592563 0.464735 0.178 Uiso 1 1 calc R U . . .
H73C H 0.527450 0.581469 0.428396 0.178 Uiso 1 1 calc R U . . .
C74 C 0.5517(4) 0.8061(4) 0.6182(4) 0.088(4) Uani 1 1 d . . . . .
H74 H 0.527744 0.817678 0.610012 0.106 Uiso 1 1 calc R U . . .
C75 C 0.5815(4) 0.8138(4) 0.5984(4) 0.089(4) Uani 1 1 d . . . . .
H75 H 0.578473 0.831140 0.578116 0.106 Uiso 1 1 calc R U . . .
C76 C 0.6167(3) 0.7952(4) 0.6088(3) 0.078(3) Uani 1 1 d . . . . .
C77 C 0.6194(4) 0.7716(4) 0.6405(3) 0.091(4) Uani 1 1 d . . . . .
H77 H 0.642715 0.758885 0.649038 0.109 Uiso 1 1 calc R U . . .
C78 C 0.5886(4) 0.7676(5) 0.6579(4) 0.100(4) Uani 1 1 d . . . . .
H78 H 0.591166 0.752037 0.679343 0.120 Uiso 1 1 calc R U . . .
C79 C 0.7092(3) 0.6307(4) 0.7351(3) 0.078(3) Uani 1 1 d . . . . .
H79 H 0.684061 0.640731 0.736286 0.093 Uiso 1 1 calc R U . . .
C80 C 0.7310(3) 0.6473(4) 0.7106(3) 0.071(3) Uani 1 1 d . . . . .
H80 H 0.721159 0.668540 0.695448 0.086 Uiso 1 1 calc R U . . .
C81 C 0.7682(3) 0.6327(3) 0.7079(3) 0.063(3) Uani 1 1 d . . . . .
C82 C 0.7804(3) 0.6013(3) 0.7312(3) 0.065(3) Uani 1 1 d . . . . .
H82 H 0.804983 0.589886 0.730599 0.078 Uiso 1 1 calc R U . . .
C83 C 0.7562(4) 0.5874(3) 0.7548(3) 0.068(3) Uani 1 1 d . . . . .
H83 H 0.765062 0.566302 0.770592 0.081 Uiso 1 1 calc R U . . .
C84 C 0.8988(5) 0.9592(6) 0.5114(4) 0.099(5) Uani 1 1 d . . . . .
H84 H 0.919150 0.970733 0.500047 0.119 Uiso 1 1 calc R U . . .
C85 C 0.9029(4) 0.9218(5) 0.5245(4) 0.099(4) Uani 1 1 d . . . . .
H85 H 0.925908 0.907497 0.522380 0.119 Uiso 1 1 calc R U . . .
C86 C 0.8733(4) 0.9039(4) 0.5414(3) 0.082(4) Uani 1 1 d . . . . .
C87 C 0.8427(4) 0.9286(5) 0.5466(3) 0.088(4) Uani 1 1 d . . . . .
H87 H 0.823231 0.919632 0.560475 0.105 Uiso 1 1 calc R U . . .
C88 C 0.8408(5) 0.9657(5) 0.5319(3) 0.104(5) Uani 1 1 d . . . . .
H88 H 0.818970 0.981446 0.535030 0.125 Uiso 1 1 calc R U . . .
C89 C 0.6483(3) 0.8004(4) 0.5878(3) 0.073(3) Uani 1 1 d . . . . .
C90 C 0.6532(4) 0.8115(4) 0.5546(4) 0.083(4) Uani 1 1 d . . . . .
H90 H 0.633683 0.821175 0.537361 0.100 Uiso 1 1 calc R U . . .
C91 C 0.6912(4) 0.8067(4) 0.5489(3) 0.079(3) Uani 1 1 d . . . . .
H91 H 0.702633 0.813761 0.527854 0.095 Uiso 1 1 calc R U . . .
C92 C 0.7090(3) 0.7899(4) 0.5794(3) 0.072(3) Uani 1 1 d . . . . .
C93 C 0.7919(3) 0.6496(3) 0.6816(3) 0.057(3) Uani 1 1 d . . . . .
C94 C 0.8243(3) 0.6373(4) 0.6699(3) 0.072(3) Uani 1 1 d . . . . .
H94 H 0.839138 0.614576 0.677757 0.086 Uiso 1 1 calc R U . . .
C95 C 0.8322(3) 0.6658(4) 0.6428(3) 0.073(3) Uani 1 1 d . . . . .
H95 H 0.853540 0.665631 0.629105 0.087 Uiso 1 1 calc R U . . .
C96 C 0.8029(3) 0.6934(3) 0.6403(3) 0.061(3) Uani 1 1 d . . . . .
C97 C 0.8756(4) 0.8624(4) 0.5516(3) 0.080(4) Uani 1 1 d . . . . .
C98 C 0.9001(4) 0.8317(5) 0.5485(3) 0.087(4) Uani 1 1 d . . . . .
H98 H 0.924270 0.833223 0.539354 0.104 Uiso 1 1 calc R U . . .
C99 C 0.8830(4) 0.7967(4) 0.5616(3) 0.088(4) Uani 1 1 d . . . . .
H99 H 0.893919 0.770701 0.563226 0.106 Uiso 1 1 calc R U . . .
C100 C 0.8479(3) 0.8074(4) 0.5713(3) 0.070(3) Uani 1 1 d . . . . .
C101 C 0.7489(3) 0.7776(3) 0.5898(3) 0.067(3) Uani 1 1 d . . . . .
C102 C 0.7573(3) 0.7439(4) 0.6098(3) 0.068(3) Uani 1 1 d . . . . .
C103 C 0.7945(3) 0.7297(3) 0.6188(3) 0.060(3) Uani 1 1 d . . . . .
C104 C 0.8230(3) 0.7510(3) 0.6044(3) 0.064(3) Uani 1 1 d . . . . .
C105 C 0.8165(3) 0.7866(3) 0.5846(3) 0.062(3) Uani 1 1 d . . . . .
C106 C 0.7787(3) 0.7987(4) 0.5772(3) 0.067(3) Uani 1 1 d . . . . .
C107 C 0.7145(6) 0.6911(6) 0.6027(7) 0.206(13) Uani 1 1 d . . . . .
H10A H 0.706086 0.700117 0.578173 0.309 Uiso 1 1 calc R U . . .
H10B H 0.693154 0.678335 0.613138 0.309 Uiso 1 1 calc R U . . .
H10C H 0.735428 0.671908 0.602019 0.309 Uiso 1 1 calc R U . . .
C108 C 0.8801(3) 0.7505(4) 0.6440(3) 0.081(4) Uani 1 1 d . . . . .
H10D H 0.906119 0.739619 0.646727 0.121 Uiso 1 1 calc R U . . .
H10E H 0.866462 0.741408 0.664130 0.121 Uiso 1 1 calc R U . . .
H10F H 0.881258 0.779781 0.643998 0.121 Uiso 1 1 calc R U . . .
C109 C 0.7617(4) 0.8670(4) 0.5762(4) 0.087(4) Uani 1 1 d . . . . .
H10G H 0.754545 0.889097 0.559508 0.131 Uiso 1 1 calc R U . . .
H10H H 0.784131 0.874750 0.592402 0.131 Uiso 1 1 calc R U . . .
H10I H 0.740415 0.861061 0.590281 0.131 Uiso 1 1 calc R U . . .
C110 C 0.9034(3) 0.6123(4) 0.7631(3) 0.069(3) Uani 1 1 d . . . . .
H110 H 0.904006 0.586263 0.773419 0.083 Uiso 1 1 calc R U . . .
C111 C 0.8728(3) 0.6373(3) 0.7669(3) 0.069(3) Uani 1 1 d . . . . .
H111 H 0.853046 0.628855 0.780778 0.083 Uiso 1 1 calc R U . . .
C112 C 0.8707(3) 0.6751(3) 0.7504(3) 0.058(3) Uani 1 1 d . . . . .
C113 C 0.9016(3) 0.6877(3) 0.7327(3) 0.063(3) Uani 1 1 d . . . . .
H113 H 0.901489 0.713605 0.722161 0.076 Uiso 1 1 calc R U . . .
C114 C 0.9321(3) 0.6626(4) 0.7305(3) 0.073(3) Uani 1 1 d . . . . .
H114 H 0.953302 0.671662 0.718903 0.088 Uiso 1 1 calc R U . . .
C115 C 0.9880(4) 0.8069(4) 0.6489(3) 0.085(4) Uani 1 1 d . . . . .
H115 H 0.996542 0.782835 0.660698 0.102 Uiso 1 1 calc R U . . .
C116 C 0.9531(4) 0.8237(4) 0.6567(3) 0.074(3) Uani 1 1 d . . . . .
H116 H 0.938680 0.810987 0.673613 0.089 Uiso 1 1 calc R U . . .
C117 C 0.9393(4) 0.8592(4) 0.6396(3) 0.075(3) Uani 1 1 d . . . . .
C118 C 0.9630(4) 0.8770(4) 0.6171(3) 0.088(4) Uani 1 1 d . . . . .
H118 H 0.956044 0.902142 0.606491 0.106 Uiso 1 1 calc R U . . .
C119 C 0.9972(4) 0.8590(4) 0.6096(3) 0.085(4) Uani 1 1 d . . . . .
H119 H 1.012195 0.871470 0.593108 0.102 Uiso 1 1 calc R U . . .
C120 C 0.6582(4) 0.9578(4) 0.5775(4) 0.100(4) Uani 1 1 d . . . . .
H120 H 0.674703 0.967053 0.560597 0.120 Uiso 1 1 calc R U . . .
C121 C 0.6713(4) 0.9301(4) 0.6043(4) 0.096(4) Uani 1 1 d . . . . .
H121 H 0.697087 0.921254 0.605929 0.116 Uiso 1 1 calc R U . . .
C122 C 0.6476(4) 0.9157(5) 0.6281(4) 0.097(4) Uani 1 1 d . . . . .
C123 C 0.6108(4) 0.9292(5) 0.6259(4) 0.113(5) Uani 1 1 d . . . . .
H123 H 0.593836 0.920235 0.642394 0.136 Uiso 1 1 calc R U . . .
C124 C 0.5987(4) 0.9563(5) 0.5990(5) 0.104(5) Uani 1 1 d . . . . .
H124 H 0.572796 0.964568 0.596818 0.125 Uiso 1 1 calc R U . . .
C125 C 0.8383(3) 0.7010(3) 0.7530(3) 0.062(3) Uani 1 1 d . . . . .
C126 C 0.8080(3) 0.7014(4) 0.7733(3) 0.063(3) Uani 1 1 d . . . . .
H126 H 0.801791 0.682065 0.790488 0.075 Uiso 1 1 calc R U . . .
C127 C 0.7881(3) 0.7367(4) 0.7632(3) 0.065(3) Uani 1 1 d . . . . .
H127 H 0.765585 0.745528 0.772767 0.078 Uiso 1 1 calc R U . . .
C128 C 0.8054(4) 0.7557(4) 0.7385(3) 0.068(3) Uani 1 1 d . . . . .
C129 C 0.9028(4) 0.8758(4) 0.6448(3) 0.073(3) Uani 1 1 d . . . . .
C130 C 0.8856(4) 0.9099(4) 0.6355(3) 0.086(4) Uani 1 1 d . . . . .
H130 H 0.895280 0.931496 0.622660 0.103 Uiso 1 1 calc R U . . .
C131 C 0.8502(4) 0.9071(4) 0.6488(3) 0.090(4) Uani 1 1 d . . . . .
H131 H 0.830948 0.927092 0.646125 0.108 Uiso 1 1 calc R U . . .
C132 C 0.8472(3) 0.8721(4) 0.6660(3) 0.076(3) Uani 1 1 d . . . . .
C133 C 0.6637(4) 0.8897(5) 0.6566(4) 0.100(5) Uani 1 1 d . . . . .
C134 C 0.6499(5) 0.8746(5) 0.6836(5) 0.121(6) Uani 1 1 d . . . . .
H134 H 0.624478 0.877665 0.689578 0.145 Uiso 1 1 calc R U . . .
C135 C 0.6803(4) 0.8514(5) 0.7042(4) 0.115(5) Uani 1 1 d . . . . .
H135 H 0.678788 0.836830 0.725844 0.138 Uiso 1 1 calc R U . . .
C136 C 0.7098(4) 0.8551(4) 0.6860(4) 0.085(4) Uani 1 1 d . . . . .
C137 C 0.7973(3) 0.7917(4) 0.7177(3) 0.067(3) Uani 1 1 d . . . . .
C138 C 0.8261(4) 0.8157(4) 0.7042(3) 0.071(3) Uani 1 1 d . . . . .
C139 C 0.8186(3) 0.8491(4) 0.6836(3) 0.073(3) Uani 1 1 d . . . . .
C140 C 0.7792(4) 0.8630(4) 0.6793(3) 0.081(4) Uani 1 1 d . . . . .
C141 C 0.7506(4) 0.8420(4) 0.6923(3) 0.078(3) Uani 1 1 d . . . . .
C142 C 0.7586(4) 0.8062(4) 0.7114(3) 0.072(3) Uani 1 1 d . . . . .
C143 C 0.8828(4) 0.8256(5) 0.7411(3) 0.092(4) Uani 1 1 d . . . . .
H14A H 0.908709 0.814955 0.746528 0.137 Uiso 1 1 calc R U . . .
H14B H 0.869164 0.823783 0.762675 0.137 Uiso 1 1 calc R U . . .
H14C H 0.884245 0.853683 0.733772 0.137 Uiso 1 1 calc R U . . .
C144 C 0.7642(5) 0.9317(4) 0.6876(5) 0.119(5) Uani 1 1 d . . . . .
H14D H 0.761783 0.957452 0.675112 0.179 Uiso 1 1 calc R U . . .
H14E H 0.785207 0.932933 0.706921 0.179 Uiso 1 1 calc R U . . .
H14F H 0.740342 0.925593 0.697939 0.179 Uiso 1 1 calc R U . . .
C145 C 0.7136(4) 0.7571(4) 0.7013(4) 0.102(4) Uani 1 1 d . . . . .
H14G H 0.700051 0.770351 0.680307 0.153 Uiso 1 1 calc R U . . .
H14H H 0.695526 0.741132 0.713579 0.153 Uiso 1 1 calc R U . . .
H14I H 0.733414 0.739532 0.693315 0.153 Uiso 1 1 calc R U . . .
C146 C 0.9450(3) 0.5933(4) 0.6596(3) 0.076(3) Uani 1 1 d . . . . .
H146 H 0.965612 0.611601 0.659668 0.091 Uiso 1 1 calc R U . . .
C147 C 0.9197(3) 0.5899(4) 0.6296(3) 0.066(3) Uani 1 1 d . . . . .
H147 H 0.923640 0.605144 0.608785 0.079 Uiso 1 1 calc R U . . .
C148 C 0.8889(3) 0.5649(4) 0.6289(3) 0.065(3) Uani 1 1 d . . . . .
C149 C 0.8849(3) 0.5425(4) 0.6601(3) 0.069(3) Uani 1 1 d . . . . .
H149 H 0.864063 0.524502 0.660668 0.083 Uiso 1 1 calc R U . . .
C150 C 0.9107(3) 0.5463(4) 0.6895(3) 0.069(3) Uani 1 1 d . . . . .
H150 H 0.907308 0.531292 0.710534 0.083 Uiso 1 1 calc R U . . .
C151 C 1.0083(4) 0.7934(5) 0.5352(4) 0.091(4) Uani 1 1 d . . . . .
H151 H 1.025213 0.814510 0.530802 0.109 Uiso 1 1 calc R U . . .
C152 C 0.9811(4) 0.7830(4) 0.5083(4) 0.092(4) Uani 1 1 d . . . . .
H152 H 0.977593 0.798412 0.486872 0.111 Uiso 1 1 calc R U . . .
C153 C 0.9582(3) 0.7495(4) 0.5125(3) 0.075(3) Uani 1 1 d . . . . .
C154 C 0.9629(4) 0.7320(4) 0.5471(3) 0.083(4) Uani 1 1 d . . . . .
H154 H 0.946701 0.710599 0.552454 0.100 Uiso 1 1 calc R U . . .
C155 C 0.9902(4) 0.7451(4) 0.5728(3) 0.081(4) Uani 1 1 d . . . . .
H155 H 0.993283 0.731859 0.595474 0.097 Uiso 1 1 calc R U . . .
C156 C 0.7872(4) 0.4176(5) 0.3861(4) 0.099(4) Uani 1 1 d . . . . .
H156 H 0.795252 0.398278 0.403961 0.119 Uiso 1 1 calc R U . . .
C157 C 0.7982(4) 0.4572(4) 0.3919(4) 0.095(4) Uani 1 1 d . . . . .
H157 H 0.814017 0.464834 0.413011 0.113 Uiso 1 1 calc R U . . .
C158 C 0.7852(4) 0.4858(4) 0.3655(3) 0.077(3) Uani 1 1 d . . . . .
C159 C 0.7650(4) 0.4731(4) 0.3340(3) 0.092(4) Uani 1 1 d . . . . .
H159 H 0.757873 0.491606 0.315225 0.110 Uiso 1 1 calc R U . . .
C160 C 0.7551(5) 0.4338(5) 0.3299(3) 0.103(5) Uani 1 1 d . . . . .
H160 H 0.740600 0.425611 0.308306 0.124 Uiso 1 1 calc R U . . .
C161 C 0.8614(3) 0.5621(3) 0.5969(3) 0.063(3) Uani 1 1 d . . . . .
C162 C 0.8248(3) 0.5475(3) 0.5904(3) 0.068(3) Uani 1 1 d . . . . .
H162 H 0.810658 0.533483 0.606676 0.082 Uiso 1 1 calc R U . . .
C163 C 0.8128(3) 0.5579(4) 0.5542(3) 0.067(3) Uani 1 1 d . . . . .
H163 H 0.788571 0.552142 0.541682 0.081 Uiso 1 1 calc R U . . .
C164 C 0.8416(3) 0.5772(3) 0.5405(3) 0.062(3) Uani 1 1 d . . . . .
C165 C 0.9298(4) 0.7350(4) 0.4852(3) 0.081(4) Uani 1 1 d . . . . .
C166 C 0.9145(3) 0.7469(4) 0.4524(3) 0.084(4) Uani 1 1 d . . . . .
H166 H 0.920261 0.770487 0.439852 0.101 Uiso 1 1 calc R U . . .
C167 C 0.8883(3) 0.7170(4) 0.4407(3) 0.084(4) Uani 1 1 d . . . . .
H167 H 0.872591 0.717133 0.418417 0.101 Uiso 1 1 calc R U . . .
C168 C 0.8889(3) 0.6881(5) 0.4658(3) 0.080(4) Uani 1 1 d . . . . .
C169 C 0.7921(3) 0.5277(4) 0.3715(3) 0.077(3) Uani 1 1 d . . . . .
C170 C 0.7832(4) 0.5610(4) 0.3535(3) 0.096(4) Uani 1 1 d . . . . .
H170 H 0.770193 0.562616 0.329967 0.115 Uiso 1 1 calc R U . . .
C171 C 0.7963(4) 0.5937(5) 0.3750(3) 0.101(5) Uani 1 1 d . . . . .
H171 H 0.793818 0.621197 0.368646 0.121 Uiso 1 1 calc R U . . .
C172 C 0.8131(3) 0.5788(4) 0.4065(3) 0.079(3) Uani 1 1 d . . . . .
C173 C 0.8470(3) 0.5940(4) 0.5055(3) 0.061(3) Uani 1 1 d . . . . .
C174 C 0.8671(3) 0.6300(4) 0.5017(3) 0.074(3) Uani 1 1 d . . . . .
C175 C 0.8692(3) 0.6491(4) 0.4689(3) 0.068(3) Uani 1 1 d . . . . .
C176 C 0.8508(3) 0.6309(4) 0.4387(3) 0.066(3) Uani 1 1 d . . . . .
C177 C 0.8314(3) 0.5953(4) 0.4404(3) 0.060(3) Uani 1 1 d . . . . .
C178 C 0.8295(3) 0.5778(3) 0.4736(3) 0.059(3) Uani 1 1 d . . . . .
C179 C 0.8687(5) 0.6706(6) 0.5514(5) 0.134(6) Uani 1 1 d . . . . .
H17A H 0.855870 0.690332 0.534954 0.161 Uiso 1 1 calc R U . . .
H17B H 0.886386 0.684284 0.569345 0.161 Uiso 1 1 calc R U . . .
H17C H 0.849553 0.656065 0.563703 0.161 Uiso 1 1 calc R U . . .
C180 C 0.8808(5) 0.6397(5) 0.3861(4) 0.123(6) Uani 1 1 d . . . . .
H18A H 0.880426 0.657023 0.364855 0.184 Uiso 1 1 calc R U . . .
H18B H 0.877548 0.611761 0.378289 0.184 Uiso 1 1 calc R U . . .
H18C H 0.905274 0.642655 0.400856 0.184 Uiso 1 1 calc R U . . .
C181 C 0.8285(4) 0.5078(4) 0.4813(3) 0.077(3) Uani 1 1 d . . . . .
H18D H 0.810987 0.484974 0.478988 0.116 Uiso 1 1 calc R U . . .
H18E H 0.842662 0.507643 0.505333 0.116 Uiso 1 1 calc R U . . .
H18F H 0.846439 0.505983 0.462981 0.116 Uiso 1 1 calc R U . . .
C182 C 0.8477(4) 0.5341(4) 0.2724(4) 0.087(4) Uani 1 1 d . . . . .
H182 H 0.829945 0.519776 0.256423 0.104 Uiso 1 1 calc R U . . .
C183 C 0.8608(4) 0.5180(4) 0.3052(4) 0.087(4) Uani 1 1 d . . . . .
H183 H 0.851548 0.492617 0.311755 0.104 Uiso 1 1 calc R U . . .
C184 C 0.8870(4) 0.5376(4) 0.3290(3) 0.076(3) Uani 1 1 d . . . . .
C185 C 0.9000(4) 0.5736(4) 0.3177(3) 0.083(4) Uani 1 1 d . . . . .
H185 H 0.918834 0.587490 0.332880 0.100 Uiso 1 1 calc R U . . .
C186 C 0.8867(4) 0.5903(4) 0.2852(3) 0.089(4) Uani 1 1 d . . . . .
H186 H 0.896216 0.615526 0.278550 0.107 Uiso 1 1 calc R U . . .
C187 C 0.9755(4) 0.7565(4) 0.3733(3) 0.086(4) Uani 1 1 d . . . . .
H187 H 0.958182 0.753754 0.352248 0.103 Uiso 1 1 calc R U . . .
C188 C 0.9822(4) 0.7238(4) 0.3967(4) 0.083(4) Uani 1 1 d . . . . .
H188 H 0.969307 0.699170 0.391723 0.100 Uiso 1 1 calc R U . . .
C189 C 1.0079(4) 0.7282(4) 0.4271(3) 0.082(4) Uani 1 1 d . . . . .
C190 C 1.0260(4) 0.7643(4) 0.4319(4) 0.091(4) Uani 1 1 d . . . . .
H190 H 1.045380 0.767476 0.451325 0.109 Uiso 1 1 calc R U . . .
C191 C 1.0169(4) 0.7955(4) 0.4097(4) 0.094(4) Uani 1 1 d . . . . .
H191 H 1.027946 0.820916 0.415504 0.112 Uiso 1 1 calc R U . . .
C192 C 0.8923(4) 0.4134(4) 0.6471(4) 0.089(4) Uani 1 1 d . . . . .
H192 H 0.895428 0.403385 0.671045 0.107 Uiso 1 1 calc R U . . .
C193 C 0.9150(4) 0.4436(4) 0.6379(4) 0.089(4) Uani 1 1 d . . . . .
H193 H 0.933750 0.453938 0.655636 0.107 Uiso 1 1 calc R U . . .
C194 C 0.9119(4) 0.4600(4) 0.6039(4) 0.077(3) Uani 1 1 d . . . . .
C195 C 0.8850(4) 0.4428(4) 0.5792(3) 0.077(3) Uani 1 1 d . . . . .
H195 H 0.882120 0.452517 0.555170 0.093 Uiso 1 1 calc R U . . .
C196 C 0.8619(4) 0.4116(4) 0.5889(4) 0.092(4) Uani 1 1 d . . . . .
H196 H 0.843520 0.400218 0.571371 0.110 Uiso 1 1 calc R U . . .
C197 C 0.8981(3) 0.5207(4) 0.3638(3) 0.072(3) Uani 1 1 d . . . . .
C198 C 0.8922(4) 0.4852(5) 0.3784(4) 0.088(4) Uani 1 1 d . . . . .
H198 H 0.880017 0.462747 0.366624 0.106 Uiso 1 1 calc R U . . .
C199 C 0.9079(4) 0.4873(5) 0.4161(4) 0.096(4) Uani 1 1 d . . . . .
H199 H 0.908420 0.466539 0.433484 0.115 Uiso 1 1 calc R U . . .
C200 C 0.9216(4) 0.5248(5) 0.4213(4) 0.086(4) Uani 1 1 d . . . . .
C201 C 1.0165(4) 0.6959(4) 0.4528(3) 0.076(3) Uani 1 1 d . . . . .
C202 C 1.0452(4) 0.6870(4) 0.4774(3) 0.088(4) Uani 1 1 d . . . . .
H202 H 1.067211 0.702901 0.483767 0.105 Uiso 1 1 calc R U . . .
C203 C 1.0370(4) 0.6497(4) 0.4924(4) 0.086(4) Uani 1 1 d . . . . .
H203 H 1.052548 0.635680 0.510616 0.103 Uiso 1 1 calc R U . . .
C204 C 1.0030(4) 0.6377(4) 0.4761(3) 0.078(3) Uani 1 1 d . . . . .
C205 C 0.9382(4) 0.4909(4) 0.5941(3) 0.080(4) Uani 1 1 d . . . . .
C206 C 0.9715(4) 0.5059(4) 0.6082(3) 0.085(4) Uani 1 1 d . . . . .
H206 H 0.983642 0.500340 0.631595 0.102 Uiso 1 1 calc R U . . .
C207 C 0.9853(4) 0.5311(4) 0.5828(3) 0.076(3) Uani 1 1 d . . . . .
H207 H 1.008790 0.545262 0.585457 0.091 Uiso 1 1 calc R U . . .
C208 C 0.9594(4) 0.5315(4) 0.5541(4) 0.077(3) Uani 1 1 d . . . . .
C209 C 0.9405(3) 0.5470(4) 0.4530(4) 0.080(4) Uani 1 1 d . . . . .
C210 C 0.9604(3) 0.5835(4) 0.4491(4) 0.083(4) Uani 1 1 d . . . . .
C211 C 0.9793(3) 0.6017(4) 0.4787(4) 0.080(4) Uani 1 1 d . . . . .
C212 C 0.9787(3) 0.5850(4) 0.5136(4) 0.078(3) Uani 1 1 d . . . . .
C213 C 0.9582(4) 0.5486(4) 0.5182(4) 0.080(4) Uani 1 1 d . . . . .
C214 C 0.9402(3) 0.5306(4) 0.4873(3) 0.071(3) Uani 1 1 d . . . . .
C215 C 0.9433(4) 0.4606(4) 0.4971(4) 0.088(4) Uani 1 1 d . . . . .
H21A H 0.928139 0.438891 0.506061 0.131 Uiso 1 1 calc R U . . .
H21B H 0.964543 0.467107 0.515239 0.131 Uiso 1 1 calc R U . . .
H21C H 0.953471 0.452042 0.474813 0.131 Uiso 1 1 calc R U . . .
C216 C 0.9947(5) 0.5952(5) 0.4003(4) 0.120(6) Uani 1 1 d . . . . .
H21D H 0.995893 0.615165 0.381236 0.180 Uiso 1 1 calc R U . . .
H21E H 0.995215 0.568304 0.389931 0.180 Uiso 1 1 calc R U . . .
H21F H 1.016730 0.598566 0.418394 0.180 Uiso 1 1 calc R U . . .
C217 C 0.9833(5) 0.6344(5) 0.5590(5) 0.141(7) Uani 1 1 d . . . . .
H21G H 0.987014 0.658358 0.544709 0.211 Uiso 1 1 calc R U . . .
H21H H 0.996232 0.637850 0.583373 0.211 Uiso 1 1 calc R U . . .
H21I H 0.955991 0.630096 0.560427 0.211 Uiso 1 1 calc R U . . .
C218 C 0.9268(4) 0.8586(5) 0.3998(5) 0.102(4) Uani 1 1 d . . . . .
H218 H 0.947587 0.874801 0.409430 0.122 Uiso 1 1 calc R U . . .
C219 C 0.8965(4) 0.8554(5) 0.4191(4) 0.102(4) Uani 1 1 d . . . . .
H219 H 0.896474 0.868498 0.441649 0.122 Uiso 1 1 calc R U . . .
C220 C 0.8648(3) 0.8322(4) 0.4049(4) 0.086(4) Uani 1 1 d . . . . .
C221 C 0.8675(4) 0.8136(4) 0.3724(4) 0.090(4) Uani 1 1 d . . . . .
H221 H 0.846975 0.797600 0.361991 0.109 Uiso 1 1 calc R U . . .
C222 C 0.8997(4) 0.8180(5) 0.3549(4) 0.093(4) Uani 1 1 d . . . . .
H222 H 0.901360 0.804840 0.332509 0.111 Uiso 1 1 calc R U . . .
C223 C 0.8046(5) 0.6540(5) 0.2691(4) 0.097(4) Uani 1 1 d . . . . .
H223 H 0.827069 0.669273 0.267207 0.117 Uiso 1 1 calc R U . . .
C224 C 0.7808(5) 0.6655(4) 0.2930(4) 0.096(4) Uani 1 1 d . . . . .
H224 H 0.786531 0.688756 0.307135 0.115 Uiso 1 1 calc R U . . .
C225 C 0.7474(4) 0.6438(4) 0.2976(3) 0.086(4) Uani 1 1 d . . . . .
C226 C 0.7398(4) 0.6103(4) 0.2748(4) 0.092(4) Uani 1 1 d . . . . .
H226 H 0.717158 0.595096 0.275633 0.110 Uiso 1 1 calc R U . . .
C227 C 0.7657(5) 0.6005(5) 0.2516(4) 0.094(4) Uani 1 1 d . . . . .
H227 H 0.760726 0.577343 0.237116 0.113 Uiso 1 1 calc R U . . .
C228 C 0.5670(4) 0.9307(5) 0.5098(4) 0.097(4) Uani 1 1 d . . . . .
H228 H 0.546851 0.937616 0.523825 0.116 Uiso 1 1 calc R U . . .
C229 C 0.5678(4) 0.8921(4) 0.4952(3) 0.081(3) Uani 1 1 d . . . . .
H229 H 0.548144 0.873517 0.498841 0.097 Uiso 1 1 calc R U . . .
C230 C 0.5970(4) 0.8814(5) 0.4754(3) 0.083(4) Uani 1 1 d . . . . .
C231 C 0.6239(4) 0.9113(5) 0.4691(4) 0.090(4) Uani 1 1 d . . . . .
H231 H 0.643988 0.905924 0.454626 0.108 Uiso 1 1 calc R U . . .
C232 C 0.6203(4) 0.9482(4) 0.4842(4) 0.089(4) Uani 1 1 d . . . . .
H232 H 0.638324 0.968154 0.479558 0.107 Uiso 1 1 calc R U . . .
C233 C 0.7208(4) 0.6546(4) 0.3240(3) 0.076(3) Uani 1 1 d . . . . .
C234 C 0.6916(4) 0.6360(4) 0.3369(4) 0.086(4) Uani 1 1 d . . . . .
H234 H 0.681341 0.610848 0.328957 0.104 Uiso 1 1 calc R U . . .
C235 C 0.6782(4) 0.6599(4) 0.3644(3) 0.085(4) Uani 1 1 d . . . . .
H235 H 0.658324 0.653821 0.378919 0.102 Uiso 1 1 calc R U . . .
C236 C 0.7005(4) 0.6938(4) 0.3655(3) 0.077(3) Uani 1 1 d . . . . .
C237 C 0.8324(4) 0.8266(4) 0.4249(4) 0.088(4) Uani 1 1 d . . . . .
C238 C 0.8261(3) 0.8325(4) 0.4599(4) 0.093(4) Uani 1 1 d . . . . .
H238 H 0.843294 0.844991 0.477778 0.112 Uiso 1 1 calc R U . . .
C239 C 0.7904(4) 0.8172(4) 0.4652(3) 0.088(4) Uani 1 1 d . . . . .
H239 H 0.778746 0.817132 0.487130 0.106 Uiso 1 1 calc R U . . .
C240 C 0.7753(3) 0.8023(4) 0.4328(3) 0.072(3) Uani 1 1 d . . . . .
C241 C 0.6012(3) 0.8396(5) 0.4632(3) 0.077(4) Uani 1 1 d . . . . .
C242 C 0.5825(4) 0.8042(4) 0.4654(3) 0.079(4) Uani 1 1 d . . . . .
H242 H 0.558919 0.800657 0.475228 0.094 Uiso 1 1 calc R U . . .
C243 C 0.6036(4) 0.7741(4) 0.4509(3) 0.077(3) Uani 1 1 d . . . . .
H243 H 0.596878 0.746586 0.448552 0.092 Uiso 1 1 calc R U . . .
C244 C 0.6355(3) 0.7915(4) 0.4408(3) 0.071(3) Uani 1 1 d . . . . .
C245 C 0.7383(3) 0.7838(4) 0.4203(3) 0.071(3) Uani 1 1 d . . . . .
C246 C 0.7363(3) 0.7520(4) 0.3975(3) 0.076(3) Uani 1 1 d . . . . .
C247 C 0.7018(4) 0.7301(4) 0.3884(3) 0.074(3) Uani 1 1 d . . . . .
C248 C 0.6698(3) 0.7429(4) 0.4039(3) 0.072(3) Uani 1 1 d . . . . .
C249 C 0.6702(3) 0.7774(4) 0.4256(3) 0.068(3) Uani 1 1 d . . . . .
C250 C 0.7055(3) 0.7963(4) 0.4340(3) 0.067(3) Uani 1 1 d . . . . .
C251 C 0.7110(4) 0.8673(4) 0.4409(3) 0.083(4) Uani 1 1 d . . . . .
H25A H 0.735130 0.868688 0.429965 0.124 Uiso 1 1 calc R U . . .
H25B H 0.710335 0.888526 0.458907 0.124 Uiso 1 1 calc R U . . .
H25C H 0.689636 0.870702 0.422175 0.124 Uiso 1 1 calc R U . . .
C252 C 0.7901(7) 0.7126(7) 0.3956(5) 0.183(11) Uani 1 1 d . . . . .
H25D H 0.799527 0.696308 0.376536 0.275 Uiso 1 1 calc R U . . .
H25E H 0.775313 0.695657 0.410565 0.275 Uiso 1 1 calc R U . . .
H25F H 0.811739 0.724280 0.410576 0.275 Uiso 1 1 calc R U . . .
C253 C 0.6132(3) 0.7317(4) 0.3652(3) 0.079(3) Uani 1 1 d . . . . .
H25G H 0.626884 0.724252 0.344626 0.119 Uiso 1 1 calc R U . . .
H25H H 0.608249 0.760579 0.364609 0.119 Uiso 1 1 calc R U . . .
H25I H 0.588988 0.717193 0.364071 0.119 Uiso 1 1 calc R U . . .
C254 C 0.6100(4) 0.6013(4) 0.2461(3) 0.075(3) Uani 1 1 d . . . . .
H254 H 0.613604 0.576055 0.235175 0.090 Uiso 1 1 calc R U . . .
C255 C 0.6383(3) 0.6302(4) 0.2453(3) 0.076(3) Uani 1 1 d . . . . .
H255 H 0.661066 0.624502 0.234678 0.091 Uiso 1 1 calc R U . . .
C256 C 0.6329(4) 0.6674(4) 0.2602(3) 0.069(3) Uani 1 1 d . . . . .
C257 C 0.5994(3) 0.6728(3) 0.2759(3) 0.070(3) Uani 1 1 d . . . . .
H257 H 0.595064 0.697942 0.286735 0.084 Uiso 1 1 calc R U . . .
C258 C 0.5725(3) 0.6439(3) 0.2766(3) 0.071(3) Uani 1 1 d . . . . .
H258 H 0.549873 0.648944 0.287664 0.085 Uiso 1 1 calc R U . . .
C259 C 0.4961(3) 0.7654(4) 0.3623(3) 0.071(3) Uani 1 1 d . . . . .
H259 H 0.491775 0.741412 0.348782 0.085 Uiso 1 1 calc R U . . .
C260 C 0.5271(3) 0.7875(4) 0.3564(3) 0.073(3) Uani 1 1 d . . . . .
H260 H 0.543902 0.779297 0.339461 0.088 Uiso 1 1 calc R U . . .
C261 C 0.5336(3) 0.8238(4) 0.3768(3) 0.067(3) Uani 1 1 d . . . . .
C262 C 0.5069(3) 0.8341(4) 0.4007(3) 0.073(3) Uani 1 1 d . . . . .
H262 H 0.509983 0.857935 0.414505 0.087 Uiso 1 1 calc R U . . .
C263 C 0.4761(3) 0.8092(4) 0.4038(3) 0.063(3) Uani 1 1 d . . . . .
H263 H 0.457896 0.817096 0.419550 0.075 Uiso 1 1 calc R U . . .
C264 C 0.8020(4) 0.9736(5) 0.4418(4) 0.107(5) Uani 1 1 d . . . . .
H264 H 0.785609 0.979320 0.459873 0.128 Uiso 1 1 calc R U . . .
C265 C 0.7900(4) 0.9464(4) 0.4128(4) 0.093(4) Uani 1 1 d . . . . .
H265 H 0.765172 0.934962 0.411269 0.112 Uiso 1 1 calc R U . . .
C266 C 0.8138(4) 0.9372(4) 0.3876(3) 0.081(4) Uani 1 1 d . . . . .
C267 C 0.8500(4) 0.9545(5) 0.3917(4) 0.094(4) Uani 1 1 d . . . . .
H267 H 0.867785 0.948100 0.375032 0.113 Uiso 1 1 calc R U . . .
C268 C 0.8602(4) 0.9802(5) 0.4188(4) 0.099(5) Uani 1 1 d . . . . .
H268 H 0.885217 0.991225 0.420942 0.119 Uiso 1 1 calc R U . . .
C269 C 0.6613(3) 0.6986(4) 0.2598(3) 0.066(3) Uani 1 1 d . . . . .
C270 C 0.6928(3) 0.7024(4) 0.2412(3) 0.075(3) Uani 1 1 d . . . . .
H270 H 0.702537 0.683890 0.225116 0.090 Uiso 1 1 calc R U . . .
C271 C 0.7074(3) 0.7406(4) 0.2517(3) 0.065(3) Uani 1 1 d . . . . .
H271 H 0.729658 0.752423 0.243951 0.078 Uiso 1 1 calc R U . . .
C272 C 0.6850(3) 0.7575(3) 0.2743(3) 0.061(3) Uani 1 1 d . . . . .
C273 C 0.5671(3) 0.8485(4) 0.3718(3) 0.064(3) Uani 1 1 d . . . . .
C274 C 0.5777(3) 0.8857(4) 0.3812(3) 0.070(3) Uani 1 1 d . . . . .
H274 H 0.564233 0.904302 0.394461 0.084 Uiso 1 1 calc R U . . .
C275 C 0.6138(3) 0.8918(4) 0.3673(3) 0.072(3) Uani 1 1 d . . . . .
H275 H 0.629064 0.915327 0.369897 0.086 Uiso 1 1 calc R U . . .
C276 C 0.6222(3) 0.8582(4) 0.3498(3) 0.062(3) Uani 1 1 d . . . . .
C277 C 0.8010(3) 0.9116(4) 0.3577(4) 0.081(4) Uani 1 1 d . . . . .
C278 C 0.8140(4) 0.9043(4) 0.3258(4) 0.087(4) Uani 1 1 d . . . . .
H278 H 0.837216 0.913968 0.318093 0.105 Uiso 1 1 calc R U . . .
C279 C 0.7868(4) 0.8793(4) 0.3056(4) 0.093(4) Uani 1 1 d . . . . .
H279 H 0.787987 0.869003 0.282010 0.112 Uiso 1 1 calc R U . . .
C280 C 0.7587(4) 0.8734(4) 0.3276(3) 0.082(4) Uani 1 1 d . . . . .
C281 C 0.6856(3) 0.7952(4) 0.2943(3) 0.068(3) Uani 1 1 d . . . . .
C282 C 0.6527(3) 0.8102(4) 0.3088(3) 0.070(3) Uani 1 1 d . . . . .
C283 C 0.6548(3) 0.8444(4) 0.3317(3) 0.067(3) Uani 1 1 d . . . . .
C284 C 0.6899(3) 0.8645(4) 0.3380(3) 0.067(3) Uani 1 1 d . . . . .
C285 C 0.7227(3) 0.8516(4) 0.3226(3) 0.068(3) Uani 1 1 d . . . . .
C286 C 0.7197(3) 0.8173(4) 0.3021(3) 0.070(3) Uani 1 1 d . . . . .
C287 C 0.6030(4) 0.7981(4) 0.2617(3) 0.084(4) Uani 1 1 d . . . . .
H28A H 0.621877 0.788056 0.246357 0.126 Uiso 1 1 calc R U . . .
H28B H 0.598450 0.826618 0.256836 0.126 Uiso 1 1 calc R U . . .
H28C H 0.579088 0.783296 0.256630 0.126 Uiso 1 1 calc R U . . .
C288 C 0.6918(4) 0.9349(4) 0.3380(4) 0.101(4) Uani 1 1 d . . . . .
H28D H 0.717109 0.938264 0.329668 0.152 Uiso 1 1 calc R U . . .
H28E H 0.686323 0.957603 0.353230 0.152 Uiso 1 1 calc R U . . .
H28F H 0.672503 0.933646 0.317107 0.152 Uiso 1 1 calc R U . . .
C289 C 0.7774(4) 0.7798(5) 0.3088(4) 0.115(5) Uani 1 1 d . . . . .
H28G H 0.799061 0.771992 0.295876 0.172 Uiso 1 1 calc R U . . .
H28H H 0.764263 0.755720 0.316177 0.172 Uiso 1 1 calc R U . . .
H28I H 0.786567 0.795329 0.330236 0.172 Uiso 1 1 calc R U . . .
C295 C 1.0171(4) 0.6461(5) 0.7810(3) 0.104(5) Uani 1 1 d . . . . .
H29A H 0.993121 0.660488 0.782658 0.156 Uiso 1 1 calc R U . . .
H29B H 1.035208 0.652728 0.801865 0.156 Uiso 1 1 calc R U . . .
H29C H 1.027887 0.653823 0.758837 0.156 Uiso 1 1 calc R U . . .
C296 C 0.9925(5) 0.5922(6) 0.8120(4) 0.134(7) Uani 1 1 d . . . . .
H29D H 0.967756 0.605760 0.811832 0.200 Uiso 1 1 calc R U . . .
H29E H 0.988647 0.563210 0.812543 0.200 Uiso 1 1 calc R U . . .
H29F H 1.009089 0.600447 0.833441 0.200 Uiso 1 1 calc R U . . .
C297 C 1.0457(6) 0.5848(8) 0.7781(6) 0.200(13) Uani 1 1 d . . . . .
H2A7 H 1.061995 0.603935 0.766362 0.240 Uiso 1 1 calc R U . . .
H2B7 H 1.057943 0.580058 0.802844 0.240 Uiso 1 1 calc R U . . .
C298 C 1.0448(5) 0.5499(7) 0.7598(5) 0.154(8) Uani 1 1 d . . . . .
H2A8 H 1.037039 0.528520 0.775902 0.185 Uiso 1 1 calc R U . . .
H2B8 H 1.071043 0.543736 0.754253 0.185 Uiso 1 1 calc R U . . .
C299 C 1.0064(5) 0.5073(6) 0.7203(6) 0.157(8) Uani 1 1 d . . . . .
H29G H 0.994295 0.498385 0.741438 0.236 Uiso 1 1 calc R U . . .
H29H H 0.987944 0.505719 0.698866 0.236 Uiso 1 1 calc R U . . .
H29I H 1.028338 0.490117 0.717098 0.236 Uiso 1 1 calc R U . . .
C300 C 1.0374(5) 0.5623(6) 0.6943(5) 0.136(7) Uani 1 1 d . . . . .
H30A H 1.045851 0.589980 0.698356 0.203 Uiso 1 1 calc R U . . .
H30B H 1.059495 0.545340 0.690947 0.203 Uiso 1 1 calc R U . . .
H30C H 1.019101 0.560942 0.672715 0.203 Uiso 1 1 calc R U . . .
C307 C 0.6542(6) 1.0698(5) 0.5645(6) 0.152(7) Uani 1 1 d . . . . .
H30D H 0.670066 1.049999 0.578424 0.228 Uiso 1 1 calc R U . . .
H30E H 0.659733 1.069096 0.539315 0.228 Uiso 1 1 calc R U . . .
H30F H 0.659681 1.096504 0.574475 0.228 Uiso 1 1 calc R U . . .
C308 C 0.6031(6) 1.0562(6) 0.6050(6) 0.155(8) Uani 1 1 d . . . . .
H30G H 0.619680 1.035904 0.617417 0.232 Uiso 1 1 calc R U . . .
H30H H 0.607332 1.081983 0.617232 0.232 Uiso 1 1 calc R U . . .
H30I H 0.576386 1.048249 0.605200 0.232 Uiso 1 1 calc R U . . .
C309 C 0.5884(7) 1.0906(6) 0.5451(10) 0.196(13) Uani 1 1 d . . . . .
H30J H 0.561436 1.087024 0.549635 0.235 Uiso 1 1 calc R U . . .
H30K H 0.596513 1.117634 0.553504 0.235 Uiso 1 1 calc R U . . .
C310 C 0.5911(7) 1.0879(7) 0.5070(7) 0.162(9) Uani 1 1 d . . . . .
H31A H 0.617829 1.092125 0.501679 0.195 Uiso 1 1 calc R U . . .
H31B H 0.574856 1.108531 0.493975 0.195 Uiso 1 1 calc R U . . .
C311 C 0.5933(6) 1.0411(6) 0.4614(6) 0.159(8) Uani 1 1 d . . . . .
H31C H 0.621222 1.043061 0.465073 0.238 Uiso 1 1 calc R U . . .
H31D H 0.586053 1.014678 0.451559 0.238 Uiso 1 1 calc R U . . .
H31E H 0.583318 1.061843 0.444398 0.238 Uiso 1 1 calc R U . . .
C312 C 0.5363(4) 1.0439(5) 0.4912(5) 0.133(6) Uani 1 1 d . . . . .
H31F H 0.526670 1.047746 0.514716 0.200 Uiso 1 1 calc R U . . .
H31G H 0.525814 1.064680 0.474525 0.200 Uiso 1 1 calc R U . . .
H31H H 0.528548 1.017515 0.481687 0.200 Uiso 1 1 calc R U . . .
C331 C 0.4883(5) 0.6143(5) 0.2297(4) 0.129(6) Uani 1 1 d . . . . .
H33A H 0.477580 0.617016 0.252765 0.194 Uiso 1 1 calc R U . . .
H33B H 0.508615 0.634156 0.228285 0.194 Uiso 1 1 calc R U . . .
H33C H 0.468199 0.618770 0.209916 0.194 Uiso 1 1 calc R U . . .
C332 C 0.5198(4) 0.5709(5) 0.1922(4) 0.109(5) Uani 1 1 d . . . . .
H33D H 0.530483 0.544036 0.189897 0.164 Uiso 1 1 calc R U . . .
H33E H 0.499572 0.575478 0.172645 0.164 Uiso 1 1 calc R U . . .
H33F H 0.539987 0.590863 0.191013 0.164 Uiso 1 1 calc R U . . .
C333 C 0.4725(4) 0.5455(6) 0.2290(4) 0.113(5) Uani 1 1 d . . . . .
H33G H 0.454336 0.556872 0.244850 0.136 Uiso 1 1 calc R U . . .
H33H H 0.458769 0.542118 0.204746 0.136 Uiso 1 1 calc R U . . .
C334 C 0.4850(4) 0.5061(5) 0.2430(4) 0.114(5) Uani 1 1 d . . . . .
H33I H 0.497756 0.491388 0.224527 0.137 Uiso 1 1 calc R U . . .
H33J H 0.462546 0.490255 0.248616 0.137 Uiso 1 1 calc R U . . .
C335 C 0.4910(4) 0.5149(4) 0.3059(4) 0.105(5) Uani 1 1 d . . . . .
H33K H 0.508740 0.518331 0.327703 0.126 Uiso 1 1 calc R U . . .
H33L H 0.474054 0.538153 0.302833 0.126 Uiso 1 1 calc R U . . .
H33M H 0.475734 0.490670 0.308244 0.126 Uiso 1 1 calc R U . . .
C336 C 0.5346(4) 0.4739(4) 0.2797(4) 0.111(5) Uani 1 1 d . . . . .
H33N H 0.549249 0.470954 0.258898 0.167 Uiso 1 1 calc R U . . .
H33O H 0.552183 0.475234 0.301809 0.167 Uiso 1 1 calc R U . . .
H33P H 0.517539 0.450915 0.280958 0.167 Uiso 1 1 calc R U . . .
F3A F 0.4963(2) 0.6161(2) 0.31746(18) 0.0904(19) Uani 1 1 d D . . . .
F4A F 0.4665(2) 0.6632(2) 0.34884(18) 0.096(2) Uani 1 1 d D . . . .
B1A B 0.4884(5) 0.6293(5) 0.3510(4) 0.105(7) Uani 0.65(3) 1 d D . P G 1
F1A F 0.5221(6) 0.6339(9) 0.3729(5) 0.156(11) Uani 0.65(3) 1 d D . P G 1
F2A F 0.4697(10) 0.6015(8) 0.3697(10) 0.226(13) Uani 0.65(3) 1 d D . P G 1
B1A' B 0.4969(6) 0.6379(7) 0.3488(6) 0.105(7) Uani 0.35(3) 1 d D . P G 2
F1A' F 0.5255(7) 0.6661(11) 0.3490(11) 0.130(13) Uani 0.35(3) 1 d D . P G 2
F2A' F 0.4923(12) 0.6093(12) 0.3745(9) 0.122(12) Uani 0.35(3) 1 d D . P G 2
B1B B 0.6170(6) 0.6959(6) 0.7469(5) 0.207(18) Uani 0.768(11) 1 d D . P H 1
F1B F 0.6185(3) 0.6568(4) 0.7616(3) 0.133(4) Uani 0.768(11) 1 d D . P H 1
F2B F 0.5805(4) 0.7108(5) 0.7347(4) 0.142(6) Uani 0.768(11) 1 d D . P H 1
F3B F 0.6320(8) 0.7259(6) 0.7707(7) 0.205(10) Uani 0.768(11) 1 d D . P H 1
F4B F 0.6381(3) 0.7004(4) 0.7173(3) 0.135(5) Uani 0.768(11) 1 d D . P H 1
B1B' B 0.6082(10) 0.7458(9) 0.7639(10) 0.207(18) Uani 0.232(11) 1 d D U P H 2
F1B' F 0.6312(7) 0.7737(7) 0.7492(9) 0.094(11) Uani 0.232(11) 1 d D U P H 2
F2B' F 0.5812(16) 0.7616(17) 0.7848(15) 0.23(3) Uani 0.232(11) 1 d D U P H 2
F3B' F 0.6299(14) 0.7162(11) 0.7821(14) 0.124(18) Uani 0.232(11) 1 d D U P H 2
F4B' F 0.5817(13) 0.7314(13) 0.7369(17) 0.134(18) Uani 0.232(11) 1 d D U P H 2
B1C B 1.0090(6) 0.6781(5) 0.6546(4) 0.20(3) Uani 0.620(16) 1 d D . P I 1
F1C F 1.0243(6) 0.6498(6) 0.6341(5) 0.174(9) Uani 0.620(16) 1 d D . P I 1
B1C' B 0.9966(5) 0.6942(6) 0.6663(6) 0.20(3) Uani 0.380(16) 1 d D . P I 2
F1C' F 0.9671(5) 0.7179(6) 0.6769(5) 0.094(8) Uani 0.380(16) 1 d D . P I 2
F2C F 0.9734(4) 0.6810(5) 0.6368(5) 0.213(7) Uani 1 1 d D . . . .
F3C F 1.0259(3) 0.7137(3) 0.6513(2) 0.135(3) Uani 1 1 d D . . . .
F4C F 1.0112(3) 0.6627(3) 0.6879(2) 0.122(3) Uani 1 1 d D . . . .
B1D B 0.9000(5) 0.7137(5) 0.3042(5) 0.193(12) Uani 1 1 d D U . . .
F1D F 0.9240(6) 0.6876(6) 0.3274(5) 0.267(9) Uani 1 1 d D . . . .
F2D F 0.8644(4) 0.7236(4) 0.3165(4) 0.198(5) Uani 1 1 d D . . . .
F3D F 0.9191(3) 0.7493(4) 0.2957(3) 0.160(4) Uani 1 1 d D . . . .
F4D F 0.8910(4) 0.6923(4) 0.2718(4) 0.178(5) Uani 1 1 d D . . . .
B1E B 0.6901(6) 0.3731(7) 0.7022(5) 0.106(6) Uani 1 1 d . . . . .
F1E F 0.7137(2) 0.3917(3) 0.6814(2) 0.117(3) Uani 1 1 d . . . . .
F2E F 0.6521(3) 0.3775(3) 0.6822(3) 0.144(3) Uani 1 1 d . . . . .
F3E F 0.6952(2) 0.3325(3) 0.7046(2) 0.107(2) Uani 1 1 d . . . . .
F4E F 0.6852(3) 0.3909(3) 0.7337(3) 0.150(4) Uani 1 1 d . . . . .
B1F B 0.5419(6) 0.5996(7) 0.6988(6) 0.111(6) Uani 1 1 d . . . . .
F1F F 0.5263(5) 0.5776(4) 0.6693(3) 0.219(7) Uani 1 1 d . . . . .
F2F F 0.5735(3) 0.6189(3) 0.6873(3) 0.151(4) Uani 1 1 d . . . . .
F3F F 0.5512(2) 0.5750(2) 0.7270(2) 0.106(2) Uani 1 1 d . . . . .
F4F F 0.5146(3) 0.6264(3) 0.7056(3) 0.156(4) Uani 1 1 d . . . . .
B1G B 0.7599(4) 0.9986(4) 0.5897(4) 0.110(6) Uani 1 1 d D . . . .
F1G F 0.7512(3) 0.9657(3) 0.5682(4) 0.187(5) Uani 1 1 d D . . . .
F2G F 0.7928(5) 0.9871(9) 0.6094(7) 0.214(12) Uani 0.63(3) 1 d D . P J 1
F3G F 0.7706(8) 1.0290(6) 0.5689(6) 0.185(11) Uani 0.63(3) 1 d D . P J 1
F4G F 0.7324(6) 1.0068(7) 0.6109(7) 0.153(9) Uani 0.63(3) 1 d D . P J 1
F2G' F 0.7500(11) 0.9973(11) 0.6243(6) 0.149(13) Uani 0.37(3) 1 d D . P J 2
F3G' F 0.7971(6) 1.0087(12) 0.5906(9) 0.144(15) Uani 0.37(3) 1 d D . P J 2
F4G' F 0.7374(12) 1.0287(9) 0.5737(9) 0.190(17) Uani 0.37(3) 1 d D . P J 2
B1H B 0.4895(6) 0.8324(7) 0.5291(6) 0.111(6) Uani 1 1 d . . . . .
F1H F 0.5238(3) 0.8113(3) 0.5320(3) 0.140(3) Uani 1 1 d . . . . .
F2H F 0.4660(4) 0.8072(4) 0.5426(4) 0.208(6) Uani 1 1 d . . . . .
F3H F 0.4814(3) 0.8378(3) 0.4946(3) 0.152(4) Uani 1 1 d . . . . .
F4H F 0.4966(4) 0.8667(3) 0.5470(3) 0.153(4) Uani 1 1 d . . . . .
B1I B 0.2807(5) 0.8030(6) 0.3936(5) 0.195(15) Uani 1 1 d D . . . .
F1I F 0.2951(5) 0.7742(5) 0.4168(4) 0.233(7) Uani 1 1 d D . . . .
F2I F 0.2464(5) 0.8134(7) 0.4036(4) 0.292(10) Uani 1 1 d D . . . .
F3I F 0.2770(4) 0.7894(4) 0.3591(4) 0.174(4) Uani 1 1 d D . . . .
F4I F 0.3034(6) 0.8360(5) 0.3970(4) 0.232(7) Uani 1 1 d D . . . .
B1J B 0.7794(6) 0.1941(8) 0.3990(6) 0.239(19) Uani 1 1 d D U . . .
F1J F 0.8077(6) 0.1665(6) 0.4083(7) 0.367(13) Uani 1 1 d D U . . .
F2J F 0.7459(6) 0.1817(6) 0.4117(6) 0.299(9) Uani 1 1 d D U . . .
F3J F 0.7915(6) 0.2252(8) 0.4223(8) 0.385(13) Uani 1 1 d D U . . .
F4J F 0.7810(6) 0.1957(9) 0.3615(6) 0.385(14) Uani 1 1 d D U . . .
B1K B 0.8484(7) 0.4157(5) 0.2684(4) 0.151(9) Uani 1 1 d D . . . .
F1K F 0.8641(3) 0.4453(4) 0.2491(3) 0.154(4) Uani 1 1 d D . . . .
F4K F 0.8485(3) 0.4216(3) 0.3042(3) 0.149(4) Uani 1 1 d D . . . .
F2K F 0.8503(16) 0.3831(13) 0.2475(13) 0.145(16) Uani 0.26(3) 1 d D . P K 1
F3K F 0.8123(11) 0.4312(19) 0.2642(15) 0.162(17) Uani 0.26(3) 1 d D . P K 1
F2K' F 0.8728(10) 0.3834(7) 0.2715(10) 0.291(16) Uani 0.74(3) 1 d D . P K 2
F3K' F 0.8119(8) 0.4053(11) 0.2542(5) 0.269(16) Uani 0.74(3) 1 d D . P K 2
B1L B 0.6918(5) 1.0007(6) 0.4253(4) 0.157(11) Uani 0.822(18) 1 d D . P L 1
F1L F 0.7026(5) 0.9644(5) 0.4383(5) 0.208(8) Uani 0.822(18) 1 d D . P L 1
B1L' B 0.6856(6) 1.0226(8) 0.4207(5) 0.157(11) Uani 0.178(18) 1 d D . P L 2
F1L' F 0.6742(15) 1.0615(10) 0.4144(15) 0.30(4) Uani 0.178(18) 1 d D . P L 2
F2L F 0.6577(4) 0.9972(6) 0.4056(4) 0.229(6) Uani 1 1 d D . . . .
F3L F 0.7178(4) 1.0146(4) 0.4039(4) 0.213(6) Uani 1 1 d D . . . .
F4L F 0.6888(5) 1.0186(5) 0.4576(4) 0.243(7) Uani 1 1 d D . . . .
B1M B 0.4964(4) 1.0354(5) 0.5894(4) 0.146(9) Uani 1 1 d D . . . .
F1M F 0.5157(6) 1.0666(7) 0.6078(7) 0.146(10) Uani 0.48(3) 1 d D . P M 1
F2M F 0.4773(7) 1.0175(8) 0.6164(7) 0.179(12) Uani 0.48(3) 1 d D . P M 1
F3M F 0.4709(10) 1.0523(11) 0.5635(7) 0.20(2) Uani 0.48(3) 1 d D . P M 1
F1M' F 0.5033(7) 1.0716(5) 0.5733(9) 0.197(16) Uani 0.52(3) 1 d D . P M 2
F2M' F 0.5061(13) 1.0302(11) 0.6254(5) 0.28(2) Uani 0.52(3) 1 d D . P M 2
F3M' F 0.4586(4) 1.0271(7) 0.5780(7) 0.136(10) Uani 0.52(3) 1 d D . P M 2
F4M F 0.5195(3) 1.0083(3) 0.5739(3) 0.142(3) Uani 1 1 d D . . . .
B1N B 0.9509(4) 1.0098(5) 0.6227(4) 0.138(8) Uani 1 1 d D . . . .
F1N F 0.9804(8) 0.9950(12) 0.6063(8) 0.36(2) Uani 0.66(2) 1 d D . P N 1
F2N F 0.9563(8) 1.0003(8) 0.6583(4) 0.208(13) Uani 0.66(2) 1 d D . P N 1
F3N F 0.9476(5) 1.0510(4) 0.6219(4) 0.141(7) Uani 0.66(2) 1 d D . P N 1
F4N F 0.9172(7) 0.9940(9) 0.6069(8) 0.217(13) Uani 0.66(2) 1 d D . P N 1
F1N' F 0.9694(8) 1.0271(10) 0.5959(7) 0.150(15) Uani 0.34(2) 1 d D . P N 2
F2N' F 0.9648(10) 1.0291(11) 0.6537(7) 0.152(16) Uani 0.34(2) 1 d D . P N 2
F3N' F 0.9655(8) 0.9710(6) 0.6249(10) 0.153(15) Uani 0.34(2) 1 d D . P N 2
F4N' F 0.9125(5) 1.0078(14) 0.6135(12) 0.135(15) Uani 0.34(2) 1 d D . P N 2
B1O B 1.1200(6) 0.8088(7) 0.4231(6) 0.111(13) Uani 0.535(17) 1 d D U P O 1
F1O F 1.1029(8) 0.8455(6) 0.4211(6) 0.215(11) Uani 0.535(17) 1 d D U P O 1
F2O F 1.1574(6) 0.8162(9) 0.4181(8) 0.235(13) Uani 0.535(17) 1 d D U P O 1
F3O F 1.1007(5) 0.7862(5) 0.3965(5) 0.140(7) Uani 0.535(17) 1 d D U P O 1
F4O F 1.1160(7) 0.7914(8) 0.4556(6) 0.193(10) Uani 0.535(17) 1 d D U P O 1
B1O' B 1.1248(11) 0.7888(11) 0.4564(11) 0.34(2) Uani 0.465(17) 1 d D U P O 2
F1O' F 1.0977(13) 0.8130(14) 0.4704(14) 0.34(2) Uani 0.465(17) 1 d D U P O 2
F2O' F 1.1617(11) 0.8015(14) 0.4671(14) 0.34(2) Uani 0.465(17) 1 d D U P O 2
F3O' F 1.1190(13) 0.7498(11) 0.4676(11) 0.293(17) Uani 0.465(17) 1 d D U P O 2
F4O' F 1.1219(17) 0.7960(17) 0.4197(11) 0.34(2) Uani 0.465(17) 1 d D U P O 2
B1P B 0.9903(5) 0.4044(5) 0.7067(4) 0.162(10) Uani 1 1 d D U . . .
F1P F 1.0216(3) 0.3986(4) 0.7308(4) 0.204(6) Uani 1 1 d D . . . .
F2P F 0.9774(5) 0.3703(5) 0.6899(4) 0.236(8) Uani 1 1 d D . . . .
F3P F 1.0011(3) 0.4304(3) 0.6812(3) 0.148(4) Uani 1 1 d D . . . .
F4P F 0.9599(5) 0.4214(6) 0.7221(4) 0.238(7) Uani 1 1 d D . . . .
B1Q B 0.9901(7) 0.7661(8) 0.7506(6) 0.117(10) Uani 0.436(14) 1 d D . P P 1
F1Q F 1.0057(10) 0.7326(9) 0.7675(11) 0.159(13) Uani 0.436(14) 1 d D . P P 1
F2Q F 1.0183(8) 0.7860(8) 0.7353(7) 0.115(9) Uani 0.436(14) 1 d D . P P 1
F3Q F 0.9744(11) 0.7924(11) 0.7733(8) 0.166(13) Uani 0.436(14) 1 d D . P P 1
F4Q F 0.9644(5) 0.7570(6) 0.7216(5) 0.115(7) Uani 0.436(14) 1 d D . P P 1
B1Q' B 1.0021(6) 0.7687(6) 0.7629(5) 0.117(10) Uani 0.564(14) 1 d D . P P 2
F1Q' F 0.9839(7) 0.7345(7) 0.7717(7) 0.139(9) Uani 0.564(14) 1 d D . P P 2
F2Q' F 0.9764(8) 0.7990(7) 0.7544(7) 0.159(10) Uani 0.564(14) 1 d D . P P 2
F3Q' F 1.0252(7) 0.7621(11) 0.7367(8) 0.199(14) Uani 0.564(14) 1 d D . P P 2
F4Q' F 1.0252(5) 0.7766(5) 0.7936(4) 0.124(6) Uani 0.564(14) 1 d D . P P 2
B1R B 0.7150(7) 0.3652(7) 0.5279(6) 0.25(2) Uani 1 1 d D U . . .
F1R F 0.6944(9) 0.3468(9) 0.4995(6) 0.430(18) Uani 1 1 d D U . . .
F2R F 0.6958(5) 0.3720(6) 0.5577(5) 0.264(8) Uani 1 1 d D U . . .
F3R F 0.7434(9) 0.3387(8) 0.5394(6) 0.405(17) Uani 1 1 d D U . . .
F4R F 0.7317(9) 0.3999(6) 0.5180(7) 0.417(18) Uani 1 1 d D U . . .
B1S B 0.9931(5) 0.8869(5) 0.4836(5) 0.167(10) Uani 1 1 d D U . . .
F1S F 0.9597(4) 0.8654(5) 0.4847(4) 0.228(6) Uani 1 1 d D U . . .
F2S F 1.0090(11) 0.8894(9) 0.5201(6) 0.199(14) Uani 0.36(2) 1 d D U P Q 1
F3S F 1.0184(9) 0.8607(9) 0.4700(9) 0.151(12) Uani 0.36(2) 1 d D U P Q 1
F4S F 0.9877(13) 0.9262(7) 0.4733(11) 0.213(16) Uani 0.36(2) 1 d D U P Q 1
O1S O 1.0191(14) 0.8933(12) 0.3963(9) 0.20(2) Uani 0.36(2) 1 d D U P Q 1
F2S' F 0.9977(8) 0.9168(8) 0.5081(8) 0.301(16) Uani 0.64(2) 1 d D U P Q 2
F3S' F 1.0233(8) 0.8609(9) 0.4818(10) 0.252(14) Uani 0.64(2) 1 d D U P Q 2
F4S' F 0.9913(9) 0.9068(9) 0.4497(7) 0.289(14) Uani 0.64(2) 1 d D U P Q 2
O1S' O 1.0616(5) 0.8882(7) 0.5591(6) 0.178(10) Uani 0.64(2) 1 d D U P Q 2
B1T B 0.3745(5) 0.6967(6) 0.5499(5) 0.219(12) Uani 1 1 d D U . . .
F1T F 0.3850(11) 0.6715(13) 0.5805(9) 0.354(19) Uani 0.60(3) 1 d D U P R 1
F2T F 0.3355(6) 0.7023(16) 0.5382(12) 0.37(2) Uani 0.60(3) 1 d D U P R 1
F3T F 0.3947(13) 0.7335(9) 0.5566(14) 0.38(2) Uani 0.60(3) 1 d D U P R 1
F4T F 0.3935(8) 0.6786(12) 0.5221(8) 0.217(13) Uani 0.60(3) 1 d D U P R 1
F1T' F 0.3471(10) 0.6670(10) 0.5572(11) 0.219(12) Uani 0.40(3) 1 d D U P R 2
F2T' F 0.4012(9) 0.6796(13) 0.5293(9) 0.141(13) Uani 0.40(3) 1 d D U P R 2
F3T' F 0.3896(8) 0.7134(12) 0.5831(8) 0.184(15) Uani 0.40(3) 1 d D U P R 2
F4T' F 0.3517(10) 0.7255(11) 0.5286(9) 0.207(16) Uani 0.40(3) 1 d D U P R 2
B1U B 0.8291(5) 0.4973(5) 0.7529(4) 0.189(12) Uani 1 1 d D U . . .
F1U F 0.7898(4) 0.4957(4) 0.7522(4) 0.208(5) Uani 1 1 d D U . . .
F2U F 0.8406(9) 0.5343(9) 0.7695(13) 0.205(19) Uani 0.34(3) 1 d D U P S 1
F3U F 0.8453(13) 0.4647(13) 0.7718(17) 0.34(3) Uani 0.34(3) 1 d D U P S 1
F4U F 0.8440(12) 0.5010(18) 0.7202(7) 0.25(2) Uani 0.34(3) 1 d D U P S 1
F2U' F 0.8458(5) 0.4969(7) 0.7882(4) 0.171(9) Uani 0.66(3) 1 d D U P S 2
F3U' F 0.8413(7) 0.4615(7) 0.7381(6) 0.248(14) Uani 0.66(3) 1 d D U P S 2
F4U' F 0.8394(6) 0.5286(6) 0.7320(7) 0.200(12) Uani 0.66(3) 1 d D U P S 2
B1V B 0.8580(7) 0.3780(8) 0.4637(7) 0.54(12) Uani 0.642(15) 1 d D U P T 1
F1V F 0.8690(6) 0.3713(12) 0.4997(7) 0.321(17) Uani 0.642(15) 1 d D U P T 1
F2V F 0.8346(9) 0.3472(8) 0.4502(7) 0.281(13) Uani 0.642(15) 1 d D U P T 1
F3V F 0.8897(7) 0.3877(7) 0.4466(5) 0.228(10) Uani 0.642(15) 1 d D U P T 1
F4V F 0.8376(9) 0.4131(9) 0.4609(8) 0.310(16) Uani 0.642(15) 1 d D U P T 1
B1V' B 0.8138(15) 0.3737(15) 0.5001(12) 0.54(12) Uani 0.358(15) 1 d D U P T 2
F1V' F 0.8154(17) 0.3489(13) 0.5313(12) 0.29(2) Uani 0.358(15) 1 d D U P T 2
F2V' F 0.847(2) 0.368(3) 0.482(2) 0.50(5) Uani 0.358(15) 1 d D U P T 2
F3V' F 0.782(2) 0.368(2) 0.4742(17) 0.42(4) Uani 0.358(15) 1 d D U P T 2
F4V' F 0.8138(10) 0.4151(14) 0.5093(14) 0.43(4) Uani 0.358(15) 1 d D U P T 2
B1W B 0.6020(7) 0.5121(7) 0.1798(5) 0.18(2) Uani 0.495(9) 1 d D . P U 1
F1W F 0.5809(6) 0.5012(6) 0.1471(5) 0.151(7) Uani 0.495(9) 1 d D . P U 1
F2W F 0.5896(5) 0.5057(4) 0.2140(4) 0.102(5) Uani 0.495(9) 1 d D . P U 1
F3W F 0.6144(9) 0.5502(7) 0.1693(6) 0.185(11) Uani 0.495(9) 1 d D . P U 1
F4W F 0.6326(8) 0.4849(9) 0.1820(6) 0.241(14) Uani 0.495(9) 1 d D . P U 1
B1W' B 0.6766(8) 0.5736(7) 0.1755(6) 0.18(2) Uani 0.505(9) 1 d D . P U 2
F1W' F 0.6861(6) 0.6144(7) 0.1731(5) 0.184(9) Uani 0.505(9) 1 d D . P U 2
F2W' F 0.6957(7) 0.5466(7) 0.1554(5) 0.172(9) Uani 0.505(9) 1 d D . P U 2
F3W' F 0.6381(7) 0.5659(10) 0.1625(6) 0.208(11) Uani 0.505(9) 1 d D . P U 2
F4W' F 0.6811(5) 0.5565(6) 0.2102(5) 0.147(7) Uani 0.505(9) 1 d D . P U 2
B1Y B 0.6499(17) 0.3362(19) 0.2610(14) 0.157(17) Uani 0.5 1 d . U P V 1
F1Y F 0.6818(5) 0.3444(9) 0.2758(4) 0.179(9) Uani 0.5 1 d D U P V 1
F2Y F 0.6432(6) 0.3319(7) 0.2259(4) 0.158(8) Uani 0.5 1 d D U P V 1
F3Y F 0.6554(13) 0.2829(9) 0.2661(9) 0.324(16) Uani 0.5 1 d D U P V 1
F4Y F 0.6199(5) 0.3419(9) 0.2797(5) 0.204(10) Uani 0.5 1 d D U P V 1
B1X' B 0.6553(7) 0.4348(7) 0.2660(7) 0.177(19) Uani 0.5 1 d D U P W 2
F1X' F 0.6200(6) 0.4288(7) 0.2787(6) 0.212(9) Uani 0.5 1 d D U P W 2
F2X' F 0.6686(8) 0.3951(7) 0.2645(6) 0.214(11) Uani 0.5 1 d D U P W 2
F3X' F 0.6444(10) 0.4489(10) 0.2310(7) 0.281(15) Uani 0.5 1 d D U P W 2
F4X' F 0.6773(7) 0.4655(8) 0.2826(6) 0.228(11) Uani 0.5 1 d D U P W 2
N1CN N 0.7668(10) 0.5246(8) 0.1794(10) 0.161(12) Uani 0.5 1 d D U P X 2
C1CN C 0.7766(12) 0.5074(10) 0.2071(8) 0.147(12) Uani 0.5 1 d D U P X 2
C2CN C 0.7696(8) 0.4815(9) 0.2379(6) 0.118(10) Uani 0.5 1 d D U P X 2
H2CA H 0.761726 0.454827 0.229071 0.177 Uiso 0.5 1 calc R U P X 2
H2CB H 0.749335 0.493171 0.250771 0.177 Uiso 0.5 1 calc R U P X 2
H2CC H 0.793041 0.479269 0.254349 0.177 Uiso 0.5 1 calc R U P X 2
O1W O 0.3254(4) 0.8824(4) 0.3361(3) 0.165(5) Uani 1 1 d . . . . .
O2W O 0.9290(5) 0.5143(5) 0.7800(4) 0.189(6) Uani 1 1 d . . . . .
O3W O 0.6930(7) 1.0376(5) 0.6622(5) 0.244(10) Uani 1 1 d . . . . .
O4W O 0.3921(4) 0.8058(4) 0.4502(4) 0.171(5) Uani 1 1 d . . . . .
O5W O 1.0876(9) 0.6795(8) 0.6738(5) 0.168(12) Uani 0.5 1 d . . P . .
O6W O 0.3639(9) 0.7934(8) 0.5974(6) 0.170(11) Uani 0.5 1 d . . P . .
O9W O 0.6913(9) 1.1027(10) 0.4834(9) 0.195(12) Uani 0.5 1 d . . P . .
O10W O 0.4630(11) 0.8865(8) 0.6084(5) 0.184(14) Uani 0.5 1 d . . P . .
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N4 Pd1 N8 85.5(4) . . ?
N4 Pd1 N1A2 178.8(4) . . ?
N8 Pd1 N1A2 94.0(4) . . ?
N4 Pd1 N1A1 94.3(4) . . ?
N8 Pd1 N1A1 177.5(4) . . ?
N1A2 Pd1 N1A1 86.2(4) . . ?
C1A1 N1A1 C1A3 110.3(11) . . ?
C1A1 N1A1 C1A2 108.0(12) . . ?
C1A3 N1A1 C1A2 106.8(11) . . ?
C1A1 N1A1 Pd1 110.8(8) . . ?
C1A3 N1A1 Pd1 108.2(8) . . ?
C1A2 N1A1 Pd1 112.6(8) . . ?
C1A5 N1A2 C1A6 108.4(12) . . ?
C1A5 N1A2 C1A4 110.2(13) . . ?
C1A6 N1A2 C1A4 106.3(12) . . ?
C1A5 N1A2 Pd1 110.6(9) . . ?
C1A6 N1A2 Pd1 115.6(9) . . ?
C1A4 N1A2 Pd1 105.7(8) . . ?
C1A4 C1A3 N1A1 114.4(12) . . ?
C1A3 C1A4 N1A2 116.4(13) . . ?
N10 Pd2 N13 85.7(3) . . ?
N10 Pd2 N27 94.0(4) . . ?
N13 Pd2 N27 178.0(5) . . ?
N10 Pd2 N28 178.0(5) . . ?
N13 Pd2 N28 95.0(4) . . ?
N27 Pd2 N28 85.2(4) . . ?
C3B6 Pd3A N14 79(2) . . ?
N14 Pd3A N3A2 94.0(6) . . ?
C3B6 Pd3A N11 138.8(18) . . ?
N14 Pd3A N11 85.1(4) . . ?
N3A2 Pd3A N11 177.8(7) . . ?
C3B6 Pd3A N3B1 100(4) . . ?
N14 Pd3A N3B1 175(3) . . ?
N11 Pd3A N3B1 93(2) . . ?
N14 Pd3A N3A1 178.2(13) . . ?
N3A2 Pd3A N3A1 85.3(9) . . ?
N11 Pd3A N3A1 95.6(8) . . ?
C3B6 Pd3A N3B2 40.2(15) . . ?
N14 Pd3A N3B2 89.7(12) . . ?
N11 Pd3A N3B2 174.7(12) . . ?
N3B1 Pd3A N3B2 92(2) . . ?
C3B6 Pd3A C3B4 67(2) . . ?
N14 Pd3A C3B4 121.2(12) . . ?
N11 Pd3A C3B4 149.4(15) . . ?
N3B1 Pd3A C3B4 61.9(15) . . ?
N3B2 Pd3A C3B4 34.9(9) . . ?
C3A2 N3A1 C3A3 108.9(17) . . ?
C3A2 N3A1 C3A1 112.0(16) . . ?
C3A3 N3A1 C3A1 108.8(18) . . ?
C3A2 N3A1 Pd3A 109(2) . . ?
C3A3 N3A1 Pd3A 108.2(13) . . ?
C3A1 N3A1 Pd3A 110(3) . . ?
C3A4 N3A2 C3A6 106.3(16) . . ?
C3A4 N3A2 C3A5 107.8(15) . . ?
C3A6 N3A2 C3A5 108.8(14) . . ?
C3A4 N3A2 Pd3A 109.4(11) . . ?
C3A6 N3A2 Pd3A 114.5(11) . . ?
C3A5 N3A2 Pd3A 109.8(14) . . ?
C3A4 C3A3 N3A1 111.1(18) . . ?
C3A3 C3A4 N3A2 110.5(16) . . ?
C3B2 N3B1 C3B3 109(3) . . ?
C3B2 N3B1 C3B1 109(3) . . ?
C3B3 N3B1 C3B1 108(3) . . ?
C3B2 N3B1 Pd3A 120(8) . . ?
C3B3 N3B1 Pd3A 97(4) . . ?
C3B1 N3B1 Pd3A 113(10) . . ?
C3B6 N3B2 C3B5 113(3) . . ?
C3B6 N3B2 C3B4 110(3) . . ?
C3B5 N3B2 C3B4 110(3) . . ?
C3B6 N3B2 Pd3A 38(2) . . ?
C3B5 N3B2 Pd3A 96(3) . . ?
C3B4 N3B2 Pd3A 86(3) . . ?
N3B1 C3B3 C3B4 109(3) . . ?
C3B3 C3B4 N3B2 108(3) . . ?
C3B3 C3B4 Pd3A 75(3) . . ?
N3B2 C3B4 Pd3A 59(2) . . ?
Pd3A C3B6 N3B2 102(3) . . ?
N21 Pd4 N32 95.8(5) . . ?
N21 Pd4 N12 85.4(4) . . ?
N32 Pd4 N12 176.2(6) . . ?
N21 Pd4 N31 176.8(5) . . ?
N32 Pd4 N31 86.6(6) . . ?
N12 Pd4 N31 92.4(6) . . ?
N24 Pd5A N9 86.0(5) . . ?
N24 Pd5A N5A1 176.7(5) . . ?
N9 Pd5A N5A1 96.1(5) . . ?
N24 Pd5A N5A2 92.1(5) . . ?
N9 Pd5A N5A2 174.9(6) . . ?
N5A1 Pd5A N5A2 86.0(5) . . ?
C5A1 N5A1 C5A3 110.9(14) . . ?
C5A1 N5A1 C5A2 109.6(14) . . ?
C5A3 N5A1 C5A2 105.5(13) . . ?
C5A1 N5A1 Pd5A 114.6(10) . . ?
C5A3 N5A1 Pd5A 109.8(9) . . ?
C5A2 N5A1 Pd5A 105.8(11) . . ?
C5A6 N5A2 C5A5 112.7(15) . . ?
C5A6 N5A2 C5A4 104.6(14) . . ?
C5A5 N5A2 C5A4 107.2(14) . . ?
C5A6 N5A2 Pd5A 112.2(12) . . ?
C5A5 N5A2 Pd5A 112.0(11) . . ?
C5A4 N5A2 Pd5A 107.5(9) . . ?
C5A4 C5A3 N5A1 114.0(14) . . ?
C5A3 C5A4 N5A2 116.5(15) . . ?
N16 Pd6A N6A2 175.5(7) . . ?
N16 Pd6A N20 86.4(4) . . ?
N6A2 Pd6A N20 95.3(5) . . ?
N16 Pd6A N6A1 93.2(4) . . ?
N6A2 Pd6A N6A1 85.2(5) . . ?
N20 Pd6A N6A1 179.0(6) . . ?
C6B3 N6A1 C6B2 107.9(19) . . ?
C6B3 N6A1 C6B1 109.8(19) . . ?
C6B2 N6A1 C6B1 109.6(17) . . ?
C6A2 N6A1 C6A3 107(3) . . ?
C6A2 N6A1 C6A1 106(2) . . ?
C6A3 N6A1 C6A1 106(2) . . ?
C6B3 N6A1 Pd6A 109.8(12) . . ?
C6B2 N6A1 Pd6A 116(2) . . ?
C6B1 N6A1 Pd6A 103.4(13) . . ?
C6A2 N6A1 Pd6A 107(3) . . ?
C6A3 N6A1 Pd6A 106.1(17) . . ?
C6A1 N6A1 Pd6A 123(2) . . ?
C6B5 N6A2 C6B6 109(2) . . ?
C6B5 N6A2 C6B4 111(2) . . ?
C6B6 N6A2 C6B4 108.6(17) . . ?
C6A5 N6A2 C6A6 107(3) . . ?
C6A5 N6A2 C6A4 108(3) . . ?
C6A6 N6A2 C6A4 107(2) . . ?
C6B5 N6A2 Pd6A 111(2) . . ?
C6A5 N6A2 Pd6A 113(4) . . ?
C6B6 N6A2 Pd6A 109.6(17) . . ?
C6B4 N6A2 Pd6A 107.3(13) . . ?
C6A6 N6A2 Pd6A 117(3) . . ?
C6A4 N6A2 Pd6A 104.6(18) . . ?
N6A1 C6A3 C6A4 106(3) . . ?
C6A3 C6A4 N6A2 106(3) . . ?
C6B4 C6B3 N6A1 110(2) . . ?
C6B3 C6B4 N6A2 112(2) . . ?
N23 Pd7A N1 85.4(4) . . ?
N23 Pd7A N7B2 178.8(9) . . ?
N1 Pd7A N7B2 95.3(7) . . ?
N23 Pd7A N7A2 178.5(8) . . ?
N1 Pd7A N7A2 94.2(7) . . ?
N23 Pd7A N7A1 94.4(7) . . ?
N1 Pd7A N7A1 175.8(8) . . ?
N7A2 Pd7A N7A1 86.1(9) . . ?
N23 Pd7A N7B1 93.5(8) . . ?
N1 Pd7A N7B1 177.6(10) . . ?
N7B2 Pd7A N7B1 85.8(11) . . ?
C7A1 N7A1 C7A3 108.0(17) . . ?
C7A1 N7A1 C7A2 108.2(19) . . ?
C7A3 N7A1 C7A2 110.5(18) . . ?
C7A1 N7A1 Pd7A 109.7(16) . . ?
C7A3 N7A1 Pd7A 107.2(15) . . ?
C7A2 N7A1 Pd7A 113(3) . . ?
C7A5 N7A2 C7A4 105.7(17) . . ?
C7A5 N7A2 C7A6 109.4(18) . . ?
C7A4 N7A2 C7A6 108.8(18) . . ?
C7A5 N7A2 Pd7A 116(2) . . ?
C7A4 N7A2 Pd7A 106.6(14) . . ?
C7A6 N7A2 Pd7A 111(2) . . ?
N7A1 C7A3 C7A4 110.6(18) . . ?
C7A3 C7A4 N7A2 109.6(18) . . ?
C7B3 N7B1 C7B1 109.5(19) . . ?
C7B3 N7B1 C7B2 112(2) . . ?
C7B1 N7B1 C7B2 107(2) . . ?
C7B3 N7B1 Pd7A 104.7(18) . . ?
C7B1 N7B1 Pd7A 111.7(18) . . ?
C7B2 N7B1 Pd7A 113(3) . . ?
C7B5 N7B2 C7B6 110(2) . . ?
C7B5 N7B2 C7B4 108(2) . . ?
C7B6 N7B2 C7B4 107.7(19) . . ?
C7B5 N7B2 Pd7A 111(3) . . ?
C7B6 N7B2 Pd7A 113(3) . . ?
C7B4 N7B2 Pd7A 106.5(16) . . ?
N7B1 C7B3 C7B4 108(2) . . ?
C7B3 C7B4 N7B2 106(2) . . ?
N18 Pd8A N8A1 175.8(6) . . ?
N18 Pd8A N8A2 96.8(6) . . ?
N8A1 Pd8A N8A2 86.6(7) . . ?
N18 Pd8A N3 83.7(4) . . ?
N8A1 Pd8A N3 92.8(6) . . ?
N8A2 Pd8A N3 175.8(6) . . ?
C8A3 N8A1 C8A1 109.1(18) . . ?
C8A3 N8A1 C8A2 107.8(16) . . ?
C8A1 N8A1 C8A2 107.7(17) . . ?
C8A3 N8A1 Pd8A 109.3(11) . . ?
C8A1 N8A1 Pd8A 116.3(18) . . ?
C8A2 N8A1 Pd8A 106.4(15) . . ?
C8A5 N8A2 C8A4 109.6(17) . . ?
C8A5 N8A2 C8A6 110.0(17) . . ?
C8A4 N8A2 C8A6 105.8(16) . . ?
C8A5 N8A2 Pd8A 110.2(13) . . ?
C8A4 N8A2 Pd8A 108.0(12) . . ?
C8A6 N8A2 Pd8A 113.1(13) . . ?
C8A4 C8A3 N8A1 116.4(16) . . ?
C8A3 C8A4 N8A2 116.8(18) . . ?
N3 Pd8B N8B1 100.3(10) . . ?
N3 Pd8B N8B2 176.9(10) . . ?
N8B1 Pd8B N8B2 82.7(12) . . ?
N3 Pd8B N18 83.1(5) . . ?
N8B1 Pd8B N18 173.1(10) . . ?
N8B2 Pd8B N18 94.0(9) . . ?
C8B1 N8B1 C8B3 108(2) . . ?
C8B1 N8B1 C8B2 111(2) . . ?
C8B3 N8B1 C8B2 109(2) . . ?
C8B1 N8B1 Pd8B 112(3) . . ?
C8B3 N8B1 Pd8B 109.1(18) . . ?
C8B2 N8B1 Pd8B 108(3) . . ?
C8B6 N8B2 C8B4 109(2) . . ?
C8B6 N8B2 C8B5 107(2) . . ?
C8B4 N8B2 C8B5 107(2) . . ?
C8B6 N8B2 Pd8B 110(2) . . ?
C8B4 N8B2 Pd8B 108.2(19) . . ?
C8B5 N8B2 Pd8B 115(2) . . ?
C8B4 C8B3 N8B1 108(2) . . ?
C8B3 C8B4 N8B2 108(2) . . ?
N19 Pd9A N17 87.0(4) . . ?
N19 Pd9A N9A1 96.2(5) . . ?
N17 Pd9A N9A1 176.2(5) . . ?
N19 Pd9A N9A2 173.9(6) . . ?
N17 Pd9A N9A2 92.1(4) . . ?
N9A1 Pd9A N9A2 84.5(5) . . ?
C9A1 N9A1 C9A2 111.8(15) . . ?
C9A1 N9A1 C9A3 107.5(14) . . ?
C9A2 N9A1 C9A3 111.6(15) . . ?
C9A1 N9A1 Pd9A 108.9(11) . . ?
C9A2 N9A1 Pd9A 109.9(12) . . ?
C9A3 N9A1 Pd9A 107.0(9) . . ?
C9A4 N9A2 C9A5 108.8(13) . . ?
C9A4 N9A2 C9A6 109.7(14) . . ?
C9A5 N9A2 C9A6 108.2(14) . . ?
C9A4 N9A2 Pd9A 106.5(9) . . ?
C9A5 N9A2 Pd9A 110.7(11) . . ?
C9A6 N9A2 Pd9A 112.9(11) . . ?
C9A4 C9A3 N9A1 106.0(13) . . ?
N9A2 C9A4 C9A3 108.7(13) . . ?
N9B2 Pd9B N9B1 86(3) . . ?
N9B2 Pd9B N19 174(3) . . ?
N9B1 Pd9B N19 97(2) . . ?
N9B2 Pd9B N17 98.7(19) . . ?
N9B1 Pd9B N17 175(3) . . ?
N19 Pd9B N17 78.7(6) . . ?
C9B1 N9B1 C9B3 108(3) . . ?
C9B1 N9B1 C9B2 108(3) . . ?
C9B3 N9B1 C9B2 107(3) . . ?
C9B1 N9B1 Pd9B 103(6) . . ?
C9B3 N9B1 Pd9B 99(4) . . ?
C9B2 N9B1 Pd9B 131(6) . . ?
C9B4 N9B2 C9B6 111(3) . . ?
C9B4 N9B2 C9B5 109(3) . . ?
C9B6 N9B2 C9B5 109(3) . . ?
C9B4 N9B2 Pd9B 107(4) . . ?
C9B6 N9B2 Pd9B 123(7) . . ?
C9B5 N9B2 Pd9B 98(8) . . ?
C9B4 C9B3 N9B1 107(3) . . ?
N9B2 C9B4 C9B3 108(3) . . ?
N6 Pd10 N15 86.3(5) . . ?
N6 Pd10 N1D2 171(3) . . ?
N15 Pd10 N1D2 86(2) . . ?
N6 Pd10 N1C2 177.1(9) . . ?
N15 Pd10 N1C2 95.7(8) . . ?
N6 Pd10 N1D1 95.3(13) . . ?
N15 Pd10 N1D1 165.3(15) . . ?
N1D2 Pd10 N1D1 90(3) . . ?
N6 Pd10 N1C1 92.8(6) . . ?
N15 Pd10 N1C1 171.2(7) . . ?
N1C2 Pd10 N1C1 85.6(9) . . ?
C1C1 N1C1 C1C3 114.4(17) . . ?
C1C1 N1C1 C1C2 108.3(16) . . ?
C1C3 N1C1 C1C2 108.0(15) . . ?
C1C1 N1C1 Pd10 108.9(13) . . ?
C1C3 N1C1 Pd10 104.5(14) . . ?
C1C2 N1C1 Pd10 112.8(14) . . ?
C1C5 N1C2 C1C4 112.8(15) . . ?
C1C5 N1C2 C1C6 107.0(18) . . ?
C1C4 N1C2 C1C6 109.7(17) . . ?
C1C5 N1C2 Pd10 108.8(16) . . ?
C1C4 N1C2 Pd10 107.8(16) . . ?
C1C6 N1C2 Pd10 111(3) . . ?
C1C4 C1C3 N1C1 109.4(15) . . ?
N1C2 C1C4 C1C3 109.3(16) . . ?
C1D3 N1D1 C1D2 108(3) . . ?
C1D3 N1D1 C1D1 109(3) . . ?
C1D2 N1D1 C1D1 110(3) . . ?
C1D3 N1D1 Pd10 103(3) . . ?
C1D2 N1D1 Pd10 121(4) . . ?
C1D1 N1D1 Pd10 106(4) . . ?
C1D4 N1D2 C1D5 115(3) . . ?
C1D4 N1D2 C1D6 111(3) . . ?
C1D5 N1D2 C1D6 108(3) . . ?
C1D4 N1D2 Pd10 100(4) . . ?
C1D5 N1D2 Pd10 101(5) . . ?
C1D6 N1D2 Pd10 122(8) . . ?
C1D4 C1D3 N1D1 112(3) . . ?
N1D2 C1D4 C1D3 113(3) . . ?
N2 Pd11 N22 84.5(4) . . ?
N2 Pd11 N40 94.4(4) . . ?
N22 Pd11 N40 178.1(4) . . ?
N2 Pd11 N39 176.7(4) . . ?
N22 Pd11 N39 95.0(4) . . ?
N40 Pd11 N39 86.2(4) . . ?
N1G2 Pd1G N7 94.9(5) . . ?
N1G2 Pd1G N5 178.2(5) . . ?
N7 Pd1G N5 86.8(4) . . ?
N1G2 Pd1G N1G1 86.2(5) . . ?
N7 Pd1G N1G1 178.6(5) . . ?
N5 Pd1G N1G1 92.1(5) . . ?
C1G3 N1G1 C1G2 112.8(15) . . ?
C1G3 N1G1 C1G1 103.4(13) . . ?
C1G2 N1G1 C1G1 111.4(16) . . ?
C1G3 N1G1 Pd1G 106.3(11) . . ?
C1G2 N1G1 Pd1G 108.9(10) . . ?
C1G1 N1G1 Pd1G 114.1(11) . . ?
C1G6 N1G2 C1G5 108.6(15) . . ?
C1G6 N1G2 C1G4 105.0(13) . . ?
C1G5 N1G2 C1G4 108.6(14) . . ?
C1G6 N1G2 Pd1G 114.4(11) . . ?
C1G5 N1G2 Pd1G 111.5(11) . . ?
C1G4 N1G2 Pd1G 108.4(10) . . ?
N1G1 C1G3 C1G4 115.0(16) . . ?
C1G3 C1G4 N1G2 112.5(15) . . ?
Cl1 C1CL Cl4 107.0(10) . . ?
Cl1 C1CL Cl3 112.0(10) . . ?
Cl4 C1CL Cl3 111.3(10) . . ?
Cl1 C1CL Cl2 112.2(10) . . ?
Cl4 C1CL Cl2 110.2(10) . . ?
Cl3 C1CL Cl2 104.2(10) . . ?
C19 O1 C16 106.4(8) . . ?
C23 O2 C20 106.1(8) . . ?
C24 O3 C27 106.9(7) . . ?
C29 O4 C36 115.7(13) . . ?
C31 O5 C35 113.4(7) . . ?
C33 O6 C34 113.6(8) . . ?
C55 O7 C52 106.9(9) . . ?
C59 O8 C56 108.4(10) . . ?
C63 O9 C60 106.0(11) . . ?
C65 O10 C71 113.0(12) . . ?
C67 O11 C73 112.2(10) . . ?
C70 O12 C72 114.3(9) . . ?
C92 O13 C89 107.3(8) . . ?
C96 O14 C93 107.9(8) . . ?
C100 O15 C97 109.2(10) . . ?
C107 O16 C102 113.0(14) . . ?
C104 O17 C108 113.4(8) . . ?
C106 O18 C109 113.5(8) . . ?
C128 O19 C125 107.0(8) . . ?
C132 O20 C129 107.4(10) . . ?
C136 O21 C133 106.7(11) . . ?
C138 O22 C143 112.8(9) . . ?
C140 O23 C144 111.0(10) . . ?
C142 O24 C145 111.7(10) . . ?
C161 O25 C164 107.1(8) . . ?
C168 O26 C165 107.3(9) . . ?
C172 O27 C169 106.4(9) . . ?
C179 O28 C174 113.4(13) . . ?
C176 O29 C180 114.9(9) . . ?
C178 O30 C181 113.5(8) . . ?
C197 O31 C200 108.0(10) . . ?
C204 O32 C201 106.7(9) . . ?
C205 O33 C208 105.7(10) . . ?
C210 O34 C216 116.0(10) . . ?
C212 O35 C217 117.0(12) . . ?
C214 O36 C215 113.2(9) . . ?
C237 O37 C240 107.2(9) . . ?
C233 O38 C236 107.5(11) . . ?
C244 O39 C241 107.6(10) . . ?
C250 O40 C251 113.6(8) . . ?
C252 O41 C246 117.2(17) . . ?
C248 O42 C253 113.8(8) . . ?
C269 O43 C272 107.0(9) . . ?
C282 O44 C287 114.1(9) . . ?
C284 O45 C288 114.2(9) . . ?
C286 O46 C289 113.9(10) . . ?
C273 O47 C276 107.7(9) . . ?
C280 O48 C277 104.7(9) . . ?
C5 N1 C1 117.8(9) . . ?
C5 N1 Pd7A 119.0(8) . . ?
C1 N1 Pd7A 121.7(7) . . ?
C9 N2 C6 117.5(9) . . ?
C9 N2 Pd11 126.6(8) . . ?
C6 N2 Pd11 115.2(8) . . ?
C15 N3 C11 115.2(10) . . ?
C15 N3 Pd8B 133.3(9) . . ?
C11 N3 Pd8B 109.3(9) . . ?
C15 N3 Pd8A 120.0(8) . . ?
C11 N3 Pd8A 121.9(9) . . ?
C37 N4 C41 116.9(10) . . ?
C37 N4 Pd1 122.8(8) . . ?
C41 N4 Pd1 120.0(9) . . ?
C42 N5 C46 117.6(13) . . ?
C42 N5 Pd1G 121.4(10) . . ?
C46 N5 Pd1G 120.5(11) . . ?
C47 N6 C51 118.0(13) . . ?
C47 N6 Pd10 118.7(10) . . ?
C51 N6 Pd10 122.2(12) . . ?
C74 N7 C78 114.3(12) . . ?
C74 N7 Pd1G 123.4(9) . . ?
C78 N7 Pd1G 121.3(10) . . ?
C83 N8 C79 117.7(10) . . ?
C83 N8 Pd1 123.3(8) . . ?
C79 N8 Pd1 118.3(8) . . ?
C88 N9 C84 116.6(14) . . ?
C88 N9 Pd5A 118.5(14) . . ?
C84 N9 Pd5A 123.7(11) . . ?
C114 N10 C110 119.7(10) . . ?
C114 N10 Pd2 120.7(8) . . ?
C110 N10 Pd2 119.5(8) . . ?
C115 N11 C119 118.2(12) . . ?
C115 N11 Pd3A 120.0(11) . . ?
C119 N11 Pd3A 120.6(9) . . ?
C124 N12 C120 118.8(13) . . ?
C124 N12 Pd4 121.5(10) . . ?
C120 N12 Pd4 119.3(12) . . ?
C150 N13 C146 118.2(10) . . ?
C150 N13 Pd2 123.2(8) . . ?
C146 N13 Pd2 117.2(8) . . ?
C151 N14 C155 118.4(11) . . ?
C151 N14 Pd3A 123.5(9) . . ?
C155 N14 Pd3A 118.1(9) . . ?
C156 N15 C160 117.7(12) . . ?
C156 N15 Pd10 117.9(11) . . ?
C160 N15 Pd10 122.9(10) . . ?
C186 N16 C182 118.9(11) . . ?
C186 N16 Pd6A 121.2(10) . . ?
C182 N16 Pd6A 119.8(10) . . ?
C191 N17 C187 119.3(11) . . ?
C191 N17 Pd9A 120.5(10) . . ?
C187 N17 Pd9A 120.0(9) . . ?
C191 N17 Pd9B 141.9(11) . . ?
C187 N17 Pd9B 98.8(9) . . ?
C192 N18 C196 118.1(12) . . ?
C192 N18 Pd8A 116.2(9) . . ?
C196 N18 Pd8A 125.6(11) . . ?
C192 N18 Pd8B 129.2(9) . . ?
C196 N18 Pd8B 112.6(11) . . ?
C218 N19 C222 118.5(13) . . ?
C218 N19 Pd9A 121.2(11) . . ?
C222 N19 Pd9A 119.3(11) . . ?
C218 N19 Pd9B 143.3(12) . . ?
C222 N19 Pd9B 97.1(11) . . ?
C223 N20 C227 115.8(13) . . ?
C223 N20 Pd6A 124.4(13) . . ?
C227 N20 Pd6A 119.0(11) . . ?
C232 N21 C228 118.1(13) . . ?
C232 N21 Pd4 117.2(11) . . ?
C228 N21 Pd4 123.5(11) . . ?
C254 N22 C258 118.8(10) . . ?
C254 N22 Pd11 117.8(8) . . ?
C258 N22 Pd11 122.6(8) . . ?
C263 N23 C259 116.8(10) . . ?
C263 N23 Pd7A 122.8(8) . . ?
C259 N23 Pd7A 120.2(8) . . ?
C268 N24 C264 119.6(12) . . ?
C268 N24 Pd5A 120.8(9) . . ?
C264 N24 Pd5A 119.5(11) . . ?
C297 N27 C296 114.1(15) . . ?
C297 N27 C295 105.2(16) . . ?
C296 N27 C295 108.9(12) . . ?
C297 N27 Pd2 107.1(9) . . ?
C296 N27 Pd2 109.9(9) . . ?
C295 N27 Pd2 111.6(8) . . ?
C299 N28 C300 110.7(15) . . ?
C299 N28 C298 108.0(15) . . ?
C300 N28 C298 113.1(15) . . ?
C299 N28 Pd2 112.0(11) . . ?
C300 N28 Pd2 109.9(9) . . ?
C298 N28 Pd2 103.0(10) . . ?
C309 N31 C308 113.5(18) . . ?
C309 N31 C307 108.8(17) . . ?
C308 N31 C307 111.8(16) . . ?
C309 N31 Pd4 101.0(13) . . ?
C308 N31 Pd4 115.0(12) . . ?
C307 N31 Pd4 106.0(12) . . ?
C311 N32 C312 111.6(15) . . ?
C311 N32 C310 103.4(18) . . ?
C312 N32 C310 111.5(15) . . ?
C311 N32 Pd4 112.9(11) . . ?
C312 N32 Pd4 111.4(12) . . ?
C310 N32 Pd4 105.6(12) . . ?
C332 N39 C331 108.5(11) . . ?
C332 N39 C333 111.0(11) . . ?
C331 N39 C333 107.5(12) . . ?
C332 N39 Pd11 111.2(8) . . ?
C331 N39 Pd11 113.0(7) . . ?
C333 N39 Pd11 105.5(8) . . ?
C335 N40 C334 109.6(12) . . ?
C335 N40 C336 108.5(11) . . ?
C334 N40 C336 105.9(11) . . ?
C335 N40 Pd11 112.4(8) . . ?
C334 N40 Pd11 107.7(8) . . ?
C336 N40 Pd11 112.4(8) . . ?
N1 C1 C2 122.1(10) . . ?
C3 C2 C1 119.0(11) . . ?
C2 C3 C4 117.5(10) . . ?
C2 C3 C16 120.2(10) . . ?
C4 C3 C16 122.3(10) . . ?
C5 C4 C3 119.7(11) . . ?
N1 C5 C4 123.8(11) . . ?
N2 C6 C8 121.5(11) . . ?
C8 C7 C10 117.0(10) . . ?
C8 C7 C20 121.8(10) . . ?
C10 C7 C20 121.2(11) . . ?
C7 C8 C6 121.1(11) . . ?
N2 C9 C10 123.0(10) . . ?
C9 C10 C7 119.7(11) . . ?
C12 C11 N3 124.2(12) . . ?
C11 C12 C13 118.5(11) . . ?
C14 C13 C12 116.1(10) . . ?
C14 C13 C24 123.4(10) . . ?
C12 C13 C24 120.5(9) . . ?
C15 C14 C13 121.5(12) . . ?
N3 C15 C14 124.3(11) . . ?
C17 C16 O1 110.6(9) . . ?
C17 C16 C3 135.8(11) . . ?
O1 C16 C3 113.5(9) . . ?
C16 C17 C18 106.0(10) . . ?
C19 C18 C17 107.7(10) . . ?
C18 C19 O1 109.3(9) . . ?
C18 C19 C28 133.6(10) . . ?
O1 C19 C28 117.1(10) . . ?
C21 C20 O2 110.1(9) . . ?
C21 C20 C7 137.6(11) . . ?
O2 C20 C7 112.1(10) . . ?
C20 C21 C22 107.1(10) . . ?
C23 C22 C21 107.5(10) . . ?
C22 C23 O2 109.2(9) . . ?
C22 C23 C30 134.5(10) . . ?
O2 C23 C30 116.2(9) . . ?
C25 C24 O3 111.3(9) . . ?
C25 C24 C13 132.6(10) . . ?
O3 C24 C13 116.0(9) . . ?
C24 C25 C26 105.8(9) . . ?
C27 C26 C25 106.9(10) . . ?
C26 C27 O3 109.1(8) . . ?
C26 C27 C32 132.9(10) . . ?
O3 C27 C32 117.9(8) . . ?
C29 C28 C33 117.4(10) . . ?
C29 C28 C19 120.6(9) . . ?
C33 C28 C19 121.9(10) . . ?
C28 C29 O4 120.8(9) . . ?
C28 C29 C30 122.2(9) . . ?
O4 C29 C30 117.0(9) . . ?
C31 C30 C29 117.9(9) . . ?
C31 C30 C23 120.2(9) . . ?
C29 C30 C23 121.9(9) . . ?
O5 C31 C30 118.4(9) . . ?
O5 C31 C32 120.3(8) . . ?
C30 C31 C32 121.1(9) . . ?
C33 C32 C31 118.5(9) . . ?
C33 C32 C27 120.7(9) . . ?
C31 C32 C27 120.7(9) . . ?
O6 C33 C32 120.0(9) . . ?
O6 C33 C28 117.2(9) . . ?
C32 C33 C28 122.8(10) . . ?
N4 C37 C38 123.1(11) . . ?
C37 C38 C39 118.1(11) . . ?
C40 C39 C52 125.1(11) . . ?
C40 C39 C38 116.0(10) . . ?
C52 C39 C38 118.9(11) . . ?
C41 C40 C39 124.5(11) . . ?
C40 C41 N4 121.3(12) . . ?
N5 C42 C43 122.4(14) . . ?
C42 C43 C44 120.9(13) . . ?
C45 C44 C43 115.7(13) . . ?
C45 C44 C56 123.2(13) . . ?
C43 C44 C56 121.1(13) . . ?
C44 C45 C46 123.6(13) . . ?
N5 C46 C45 119.6(13) . . ?
N6 C47 C48 123.8(14) . . ?
C47 C48 C49 117.3(15) . . ?
C50 C49 C48 118.3(14) . . ?
C50 C49 C60 124.1(13) . . ?
C48 C49 C60 117.6(15) . . ?
C49 C50 C51 122.0(14) . . ?
C50 C51 N6 120.4(15) . . ?
C53 C52 O7 108.2(10) . . ?
C53 C52 C39 137.1(12) . . ?
O7 C52 C39 114.7(11) . . ?
C52 C53 C54 108.4(12) . . ?
C55 C54 C53 106.8(11) . . ?
C54 C55 O7 109.6(10) . . ?
C54 C55 C64 135.0(11) . . ?
O7 C55 C64 115.4(11) . . ?
C57 C56 C44 131.5(13) . . ?
C57 C56 O8 108.1(13) . . ?
C44 C56 O8 120.3(12) . . ?
C56 C57 C58 106.9(12) . . ?
C59 C58 C57 106.7(11) . . ?
C58 C59 O8 109.9(11) . . ?
C58 C59 C66 132.1(13) . . ?
O8 C59 C66 117.7(11) . . ?
C61 C60 O9 108.7(14) . . ?
C61 C60 C49 135.5(15) . . ?
O9 C60 C49 114.9(15) . . ?
C60 C61 C62 107.4(14) . . ?
C63 C62 C61 108.0(14) . . ?
C62 C63 O9 109.9(12) . . ?
C62 C63 C68 135.1(14) . . ?
O9 C63 C68 115.0(12) . . ?
C70 C64 C65 116.3(11) . . ?
C70 C64 C55 120.4(11) . . ?
C65 C64 C55 123.1(11) . . ?
O10 C65 C66 116.6(11) . . ?
O10 C65 C64 120.8(11) . . ?
C66 C65 C64 122.5(11) . . ?
C67 C66 C65 118.5(12) . . ?
C67 C66 C59 118.4(11) . . ?
C65 C66 C59 123.0(11) . . ?
O11 C67 C66 119.8(12) . . ?
O11 C67 C68 118.4(11) . . ?
C66 C67 C68 121.8(12) . . ?
C67 C68 C70 117.3(11) . . ?
C67 C68 C63 119.3(11) . . ?
C70 C68 C63 123.2(12) . . ?
O12 C70 C64 116.6(10) . . ?
O12 C70 C68 120.6(10) . . ?
C64 C70 C68 122.7(11) . . ?
N7 C74 C75 125.6(12) . . ?
C74 C75 C76 118.1(13) . . ?
C75 C76 C77 117.4(12) . . ?
C75 C76 C89 120.3(12) . . ?
C77 C76 C89 122.2(11) . . ?
C78 C77 C76 118.4(12) . . ?
C77 C78 N7 126.1(13) . . ?
N8 C79 C80 122.9(12) . . ?
C79 C80 C81 119.7(11) . . ?
C82 C81 C80 116.2(10) . . ?
C82 C81 C93 123.0(10) . . ?
C80 C81 C93 120.7(10) . . ?
C83 C82 C81 119.0(11) . . ?
N8 C83 C82 124.4(11) . . ?
C85 C84 N9 122.8(14) . . ?
C84 C85 C86 120.0(16) . . ?
C87 C86 C85 115.6(14) . . ?
C87 C86 C97 124.1(12) . . ?
C85 C86 C97 120.4(15) . . ?
C88 C87 C86 119.6(13) . . ?
N9 C88 C87 124.7(17) . . ?
C90 C89 O13 107.8(11) . . ?
C90 C89 C76 136.7(11) . . ?
O13 C89 C76 115.0(10) . . ?
C89 C90 C91 109.4(11) . . ?
C92 C91 C90 106.8(11) . . ?
O13 C92 C91 108.6(10) . . ?
O13 C92 C101 118.7(9) . . ?
C91 C92 C101 132.6(12) . . ?
C94 C93 O14 111.8(9) . . ?
C94 C93 C81 132.1(11) . . ?
O14 C93 C81 116.1(9) . . ?
C93 C94 C95 105.2(10) . . ?
C96 C95 C94 107.0(10) . . ?
O14 C96 C95 108.1(9) . . ?
O14 C96 C103 117.8(9) . . ?
C95 C96 C103 134.1(10) . . ?
C98 C97 O15 108.0(12) . . ?
C98 C97 C86 136.6(13) . . ?
O15 C97 C86 115.1(13) . . ?
C97 C98 C99 107.3(12) . . ?
C100 C99 C98 107.5(13) . . ?
O15 C100 C99 108.1(10) . . ?
O15 C100 C105 116.6(11) . . ?
C99 C100 C105 135.3(13) . . ?
C102 C101 C106 118.4(11) . . ?
C102 C101 C92 121.3(10) . . ?
C106 C101 C92 120.2(10) . . ?
C101 C102 C103 123.8(10) . . ?
C101 C102 O16 117.9(10) . . ?
C103 C102 O16 118.3(10) . . ?
C104 C103 C102 115.3(10) . . ?
C104 C103 C96 121.7(10) . . ?
C102 C103 C96 122.9(10) . . ?
C103 C104 O17 117.9(10) . . ?
C103 C104 C105 123.6(10) . . ?
O17 C104 C105 118.5(10) . . ?
C106 C105 C104 116.9(10) . . ?
C106 C105 C100 123.0(11) . . ?
C104 C105 C100 120.0(11) . . ?
O18 C106 C101 119.0(10) . . ?
O18 C106 C105 119.3(10) . . ?
C101 C106 C105 121.8(11) . . ?
N10 C110 C111 120.2(11) . . ?
C110 C111 C112 120.4(11) . . ?
C113 C112 C111 118.1(10) . . ?
C113 C112 C125 120.7(10) . . ?
C111 C112 C125 121.1(11) . . ?
C114 C113 C112 119.7(11) . . ?
N10 C114 C113 121.7(12) . . ?
N11 C115 C116 121.9(13) . . ?
C115 C116 C117 120.8(12) . . ?
C118 C117 C116 115.8(13) . . ?
C118 C117 C129 121.7(13) . . ?
C116 C117 C129 122.5(11) . . ?
C117 C118 C119 121.5(14) . . ?
N11 C119 C118 121.6(12) . . ?
N12 C120 C121 119.2(15) . . ?
C122 C121 C120 121.0(14) . . ?
C121 C122 C123 118.9(14) . . ?
C121 C122 C133 118.0(14) . . ?
C123 C122 C133 122.8(16) . . ?
C122 C123 C124 118.6(16) . . ?
N12 C124 C123 123.4(13) . . ?
C126 C125 O19 109.2(10) . . ?
C126 C125 C112 135.2(11) . . ?
O19 C125 C112 115.6(10) . . ?
C125 C126 C127 104.7(10) . . ?
C128 C127 C126 109.9(10) . . ?
C127 C128 O19 109.1(10) . . ?
C127 C128 C137 134.2(12) . . ?
O19 C128 C137 116.6(10) . . ?
C130 C129 O20 111.2(12) . . ?
C130 C129 C117 133.8(14) . . ?
O20 C129 C117 115.0(12) . . ?
C129 C130 C131 104.6(13) . . ?
C132 C131 C130 110.1(13) . . ?
C131 C132 O20 106.6(12) . . ?
C131 C132 C139 139.2(13) . . ?
O20 C132 C139 114.0(11) . . ?
C134 C133 O21 109.9(13) . . ?
C134 C133 C122 132.2(15) . . ?
O21 C133 C122 117.9(14) . . ?
C133 C134 C135 107.8(14) . . ?
C136 C135 C134 104.7(14) . . ?
C135 C136 O21 110.6(12) . . ?
C135 C136 C141 133.8(13) . . ?
O21 C136 C141 115.5(12) . . ?
C138 C137 C142 116.5(11) . . ?
C138 C137 C128 123.5(11) . . ?
C142 C137 C128 119.9(11) . . ?
C139 C138 O22 120.3(12) . . ?
C139 C138 C137 123.9(11) . . ?
O22 C138 C137 115.7(10) . . ?
C138 C139 C140 116.6(12) . . ?
C138 C139 C132 125.2(11) . . ?
C140 C139 C132 118.1(11) . . ?
C141 C140 O23 121.0(12) . . ?
C141 C140 C139 122.0(12) . . ?
O23 C140 C139 117.0(12) . . ?
C140 C141 C142 120.2(12) . . ?
C140 C141 C136 121.9(12) . . ?
C142 C141 C136 117.9(12) . . ?
O24 C142 C141 120.2(11) . . ?
O24 C142 C137 119.3(11) . . ?
C141 C142 C137 120.3(12) . . ?
N13 C146 C147 121.5(12) . . ?
C146 C147 C148 121.1(11) . . ?
C147 C148 C149 117.1(10) . . ?
C147 C148 C161 120.9(11) . . ?
C149 C148 C161 121.9(11) . . ?
C150 C149 C148 120.3(11) . . ?
N13 C150 C149 121.8(11) . . ?
N14 C151 C152 124.0(12) . . ?
C151 C152 C153 119.5(13) . . ?
C152 C153 C154 114.7(11) . . ?
C152 C153 C165 123.9(12) . . ?
C154 C153 C165 121.2(12) . . ?
C155 C154 C153 121.5(12) . . ?
N14 C155 C154 121.3(12) . . ?
N15 C156 C157 122.5(13) . . ?
C156 C157 C158 118.0(12) . . ?
C159 C158 C157 119.2(13) . . ?
C159 C158 C169 119.9(12) . . ?
C157 C158 C169 120.8(11) . . ?
C160 C159 C158 119.8(13) . . ?
C159 C160 N15 122.6(12) . . ?
O25 C161 C162 110.1(9) . . ?
O25 C161 C148 115.4(10) . . ?
C162 C161 C148 134.3(11) . . ?
C161 C162 C163 105.4(10) . . ?
C164 C163 C162 108.4(9) . . ?
C163 C164 O25 109.0(9) . . ?
C163 C164 C173 134.4(10) . . ?
O25 C164 C173 116.7(9) . . ?
C166 C165 O26 109.6(11) . . ?
C166 C165 C153 137.0(13) . . ?
O26 C165 C153 113.4(11) . . ?
C165 C166 C167 105.3(12) . . ?
C168 C167 C166 109.3(11) . . ?
O26 C168 C167 108.4(12) . . ?
O26 C168 C175 116.4(11) . . ?
C167 C168 C175 135.1(11) . . ?
C170 C169 O27 109.0(12) . . ?
C170 C169 C158 135.7(11) . . ?
O27 C169 C158 115.2(11) . . ?
C169 C170 C171 108.6(11) . . ?
C172 C171 C170 107.3(13) . . ?
C171 C172 O27 108.7(11) . . ?
C171 C172 C177 136.4(13) . . ?
O27 C172 C177 114.8(10) . . ?
C178 C173 C174 115.4(10) . . ?
C178 C173 C164 122.0(10) . . ?
C174 C173 C164 122.3(9) . . ?
C175 C174 O28 119.8(11) . . ?
C175 C174 C173 123.7(10) . . ?
O28 C174 C173 116.3(10) . . ?
C176 C175 C174 116.8(11) . . ?
C176 C175 C168 120.6(11) . . ?
C174 C175 C168 122.7(10) . . ?
O29 C176 C177 120.0(10) . . ?
O29 C176 C175 117.4(11) . . ?
C177 C176 C175 122.6(11) . . ?
C176 C177 C178 118.6(10) . . ?
C176 C177 C172 117.4(10) . . ?
C178 C177 C172 124.0(11) . . ?
O30 C178 C177 119.6(9) . . ?
O30 C178 C173 117.3(10) . . ?
C177 C178 C173 123.0(11) . . ?
C183 C182 N16 119.8(13) . . ?
C182 C183 C184 121.9(13) . . ?
C185 C184 C183 116.3(12) . . ?
C185 C184 C197 123.8(12) . . ?
C183 C184 C197 119.8(12) . . ?
C184 C185 C186 122.4(13) . . ?
N16 C186 C185 120.7(13) . . ?
N17 C187 C188 121.3(12) . . ?
C189 C188 C187 118.7(13) . . ?
C190 C189 C188 117.1(13) . . ?
C190 C189 C201 120.4(12) . . ?
C188 C189 C201 122.4(13) . . ?
C191 C190 C189 121.7(14) . . ?
N17 C191 C190 121.6(13) . . ?
N18 C192 C193 121.7(13) . . ?
C192 C193 C194 122.5(15) . . ?
C193 C194 C195 115.8(12) . . ?
C193 C194 C205 121.4(14) . . ?
C195 C194 C205 122.5(12) . . ?
C194 C195 C196 121.3(12) . . ?
N18 C196 C195 120.5(14) . . ?
C198 C197 O31 109.8(11) . . ?
C198 C197 C184 133.1(13) . . ?
O31 C197 C184 116.8(11) . . ?
C197 C198 C199 107.0(13) . . ?
C200 C199 C198 106.2(12) . . ?
C199 C200 O31 109.0(13) . . ?
C199 C200 C209 134.2(12) . . ?
O31 C200 C209 116.8(12) . . ?
C202 C201 O32 109.4(11) . . ?
C202 C201 C189 135.5(13) . . ?
O32 C201 C189 115.0(11) . . ?
C201 C202 C203 107.5(12) . . ?
C204 C203 C202 106.9(11) . . ?
C203 C204 O32 109.4(10) . . ?
C203 C204 C211 134.0(11) . . ?
O32 C204 C211 116.5(11) . . ?
C206 C205 O33 109.4(11) . . ?
C206 C205 C194 136.2(13) . . ?
O33 C205 C194 114.0(13) . . ?
C205 C206 C207 108.2(12) . . ?
C208 C207 C206 107.2(12) . . ?
C207 C208 O33 109.4(11) . . ?
C207 C208 C213 134.3(12) . . ?
O33 C208 C213 115.9(12) . . ?
C214 C209 C210 118.9(13) . . ?
C214 C209 C200 119.3(12) . . ?
C210 C209 C200 121.8(12) . . ?
O34 C210 C211 119.3(11) . . ?
O34 C210 C209 120.6(13) . . ?
C211 C210 C209 120.1(12) . . ?
C210 C211 C212 120.9(12) . . ?
C210 C211 C204 122.7(11) . . ?
C212 C211 C204 116.3(13) . . ?
O35 C212 C211 122.0(12) . . ?
O35 C212 C213 117.9(11) . . ?
C211 C212 C213 119.9(13) . . ?
C214 C213 C212 117.3(11) . . ?
C214 C213 C208 124.2(12) . . ?
C212 C213 C208 118.5(13) . . ?
O36 C214 C209 116.8(12) . . ?
O36 C214 C213 120.1(10) . . ?
C209 C214 C213 123.0(12) . . ?
N19 C218 C219 124.7(15) . . ?
C218 C219 C220 118.8(15) . . ?
C221 C220 C219 117.0(13) . . ?
C221 C220 C237 121.8(12) . . ?
C219 C220 C237 121.2(14) . . ?
C222 C221 C220 120.4(13) . . ?
C221 C222 N19 120.6(14) . . ?
C224 C223 N20 123.1(16) . . ?
C223 C224 C225 121.4(15) . . ?
C224 C225 C226 116.3(14) . . ?
C224 C225 C233 123.4(14) . . ?
C226 C225 C233 120.3(15) . . ?
C227 C226 C225 118.5(15) . . ?
C226 C227 N20 124.9(14) . . ?
N21 C228 C229 122.1(14) . . ?
C230 C229 C228 119.7(14) . . ?
C229 C230 C231 117.1(14) . . ?
C229 C230 C241 120.9(14) . . ?
C231 C230 C241 121.8(13) . . ?
C232 C231 C230 118.5(14) . . ?
N21 C232 C231 124.3(14) . . ?
C234 C233 O38 109.5(12) . . ?
C234 C233 C225 133.9(14) . . ?
O38 C233 C225 116.6(13) . . ?
C233 C234 C235 108.9(13) . . ?
C236 C235 C234 104.7(13) . . ?
C235 C236 O38 109.3(12) . . ?
C235 C236 C247 132.4(13) . . ?
O38 C236 C247 118.3(12) . . ?
C238 C237 O37 108.1(12) . . ?
C238 C237 C220 133.8(12) . . ?
O37 C237 C220 117.6(11) . . ?
C237 C238 C239 108.8(12) . . ?
C240 C239 C238 106.4(12) . . ?
C239 C240 O37 109.5(10) . . ?
C239 C240 C245 133.2(12) . . ?
O37 C240 C245 117.3(10) . . ?
C242 C241 O39 107.2(12) . . ?
C242 C241 C230 137.6(13) . . ?
O39 C241 C230 115.0(12) . . ?
C241 C242 C243 109.0(12) . . ?
C244 C243 C242 106.7(12) . . ?
C243 C244 O39 109.5(11) . . ?
C243 C244 C249 135.5(13) . . ?
O39 C244 C249 115.0(10) . . ?
C246 C245 C250 118.7(11) . . ?
C246 C245 C240 120.9(11) . . ?
C250 C245 C240 120.2(11) . . ?
C245 C246 O41 119.1(11) . . ?
C245 C246 C247 122.6(11) . . ?
O41 C246 C247 118.2(11) . . ?
C248 C247 C246 116.8(11) . . ?
C248 C247 C236 120.9(12) . . ?
C246 C247 C236 122.1(12) . . ?
O42 C248 C247 120.1(12) . . ?
O42 C248 C249 117.8(11) . . ?
C247 C248 C249 122.1(11) . . ?
C250 C249 C248 117.0(11) . . ?
C250 C249 C244 121.4(12) . . ?
C248 C249 C244 121.5(11) . . ?
C245 C250 O40 118.4(10) . . ?
C245 C250 C249 122.6(11) . . ?
O40 C250 C249 119.0(10) . . ?
N22 C254 C255 122.4(11) . . ?
C256 C255 C254 119.3(12) . . ?
C255 C256 C257 116.7(12) . . ?
C255 C256 C269 121.4(12) . . ?
C257 C256 C269 122.0(11) . . ?
C258 C257 C256 122.7(11) . . ?
C257 C258 N22 120.1(12) . . ?
C260 C259 N23 124.8(12) . . ?
C259 C260 C261 117.6(12) . . ?
C262 C261 C260 117.5(11) . . ?
C262 C261 C273 122.9(11) . . ?
C260 C261 C273 119.6(11) . . ?
C263 C262 C261 119.3(11) . . ?
N23 C263 C262 123.9(11) . . ?
N24 C264 C265 119.3(15) . . ?
C266 C265 C264 120.5(13) . . ?
C265 C266 C267 117.0(12) . . ?
C265 C266 C277 120.2(12) . . ?
C267 C266 C277 122.8(12) . . ?
C268 C267 C266 121.1(13) . . ?
N24 C268 C267 122.4(13) . . ?
O43 C269 C270 111.3(11) . . ?
O43 C269 C256 116.8(10) . . ?
C270 C269 C256 131.9(12) . . ?
C269 C270 C271 103.4(11) . . ?
C272 C271 C270 109.7(11) . . ?
C271 C272 O43 108.6(10) . . ?
C271 C272 C281 135.0(11) . . ?
O43 C272 C281 116.3(10) . . ?
C274 C273 O47 110.6(10) . . ?
C274 C273 C261 134.2(12) . . ?
O47 C273 C261 115.2(11) . . ?
C273 C274 C275 105.7(11) . . ?
C276 C275 C274 107.6(11) . . ?
C275 C276 O47 108.4(10) . . ?
C275 C276 C283 135.0(11) . . ?
O47 C276 C283 116.4(10) . . ?
C278 C277 O48 111.1(11) . . ?
C278 C277 C266 133.3(12) . . ?
O48 C277 C266 115.4(11) . . ?
C277 C278 C279 107.6(11) . . ?
C280 C279 C278 104.8(11) . . ?
C279 C280 O48 111.8(10) . . ?
C279 C280 C285 132.0(12) . . ?
O48 C280 C285 116.2(10) . . ?
C286 C281 C282 116.4(11) . . ?
C286 C281 C272 121.5(11) . . ?
C282 C281 C272 122.0(10) . . ?
O44 C282 C281 120.0(11) . . ?
O44 C282 C283 118.7(10) . . ?
C281 C282 C283 121.2(11) . . ?
C284 C283 C282 118.3(11) . . ?
C284 C283 C276 119.4(10) . . ?
C282 C283 C276 122.3(10) . . ?
O45 C284 C283 117.5(11) . . ?
O45 C284 C285 120.5(10) . . ?
C283 C284 C285 121.9(11) . . ?
C286 C285 C284 117.6(10) . . ?
C286 C285 C280 120.3(11) . . ?
C284 C285 C280 122.1(11) . . ?
C285 C286 O46 119.7(10) . . ?
C285 C286 C281 124.4(11) . . ?
O46 C286 C281 115.8(11) . . ?
C298 C297 N27 115.1(17) . . ?
C297 C298 N28 116.8(16) . . ?
C310 C309 N31 113(2) . . ?
C309 C310 N32 107(2) . . ?
C334 C333 N39 114.0(13) . . ?
C333 C334 N40 109.2(12) . . ?
F4A B1A F2A 107.1(16) . . ?
F4A B1A F3A 112.2(11) . . ?
F2A B1A F3A 113(2) . . ?
F4A B1A F1A 112.8(14) . . ?
F2A B1A F1A 102(2) . . ?
F3A B1A F1A 109.2(13) . . ?
F4A B1A' F2A' 106(2) . . ?
F4A B1A' F3A 112.6(14) . . ?
F2A' B1A' F3A 103(2) . . ?
F4A B1A' F1A' 98.5(17) . . ?
F2A' B1A' F1A' 128(3) . . ?
F3A B1A' F1A' 108.3(18) . . ?
F4B B1B F3B 103.0(17) . . ?
F4B B1B F2B 104.4(13) . . ?
F3B B1B F2B 103.0(16) . . ?
F4B B1B F1B 113.6(14) . . ?
F3B B1B F1B 114.5(17) . . ?
F2B B1B F1B 116.7(16) . . ?
F3B' B1B' F1B' 111(2) . . ?
F3B' B1B' F4B' 114(3) . . ?
F1B' B1B' F4B' 109(2) . . ?
F3B' B1B' F2B' 112(3) . . ?
F1B' B1B' F2B' 115(3) . . ?
F4B' B1B' F2B' 95(5) . . ?
F4C B1C F3C 116.1(13) . . ?
F4C B1C F2C 116.5(15) . . ?
F3C B1C F2C 106.8(14) . . ?
F4C B1C F1C 105.3(14) . . ?
F3C B1C F1C 110.9(17) . . ?
F2C B1C F1C 100.0(16) . . ?
F2C B1C' F3C 103.6(14) . . ?
F2C B1C' F4C 112.1(15) . . ?
F3C B1C' F4C 109.9(12) . . ?
F2C B1C' F1C' 90.6(15) . . ?
F3C B1C' F1C' 117.0(15) . . ?
F4C B1C' F1C' 120.6(16) . . ?
F2D B1D F3D 109.4(14) . . ?
F2D B1D F4D 105.6(14) . . ?
F3D B1D F4D 107.7(14) . . ?
F2D B1D F1D 115.4(17) . . ?
F3D B1D F1D 112.3(15) . . ?
F4D B1D F1D 105.8(15) . . ?
F4E B1E F1E 116.2(17) . . ?
F4E B1E F3E 114.0(14) . . ?
F1E B1E F3E 114.3(18) . . ?
F4E B1E F2E 101.9(17) . . ?
F1E B1E F2E 104.3(13) . . ?
F3E B1E F2E 103.8(14) . . ?
F3F B1F F4F 112.2(16) . . ?
F3F B1F F1F 109.9(16) . . ?
F4F B1F F1F 105.7(19) . . ?
F3F B1F F2F 112.4(18) . . ?
F4F B1F F2F 110.8(17) . . ?
F1F B1F F2F 105.3(17) . . ?
F4G B1G F3G 116.4(16) . . ?
F4G B1G F2G 111.3(15) . . ?
F3G B1G F2G 104.4(15) . . ?
F3G' B1G F2G' 108.8(19) . . ?
F4G B1G F1G 112.2(14) . . ?
F3G' B1G F1G 111.9(15) . . ?
F3G B1G F1G 109.1(14) . . ?
F2G B1G F1G 102.4(15) . . ?
F2G' B1G F1G 117.3(19) . . ?
F3G' B1G F4G' 110(2) . . ?
F2G' B1G F4G' 103.8(17) . . ?
F1G B1G F4G' 104.4(18) . . ?
F3H B1H F2H 113(2) . . ?
F3H B1H F4H 112.7(18) . . ?
F2H B1H F4H 116.6(19) . . ?
F3H B1H F1H 104.5(17) . . ?
F2H B1H F1H 102.6(17) . . ?
F4H B1H F1H 106.3(18) . . ?
F2I B1I F1I 107.2(15) . . ?
F2I B1I F3I 110.1(16) . . ?
F1I B1I F3I 111.2(15) . . ?
F2I B1I F4I 107.5(19) . . ?
F1I B1I F4I 109.8(17) . . ?
F3I B1I F4I 110.9(15) . . ?
F1J B1J F2J 110(2) . . ?
F1J B1J F3J 100.1(19) . . ?
F2J B1J F3J 103.0(18) . . ?
F1J B1J F4J 100.2(18) . . ?
F2J B1J F4J 118.4(19) . . ?
F3J B1J F4J 123(2) . . ?
F2K B1K F4K 134(3) . . ?
F2K B1K F3K 110(2) . . ?
F4K B1K F3K 88(3) . . ?
F2K B1K F1K 104(3) . . ?
F4K B1K F1K 116.9(16) . . ?
F3K B1K F1K 95(3) . . ?
F4K B1K F2K' 95.5(19) . . ?
F1K B1K F2K' 109.3(19) . . ?
F4K B1K F3K' 108.8(18) . . ?
F1K B1K F3K' 112.8(19) . . ?
F2K' B1K F3K' 112(2) . . ?
F1L B1L F2L 108.7(17) . . ?
F1L B1L F3L 109.8(15) . . ?
F2L B1L F3L 109.1(14) . . ?
F1L B1L F4L 97.0(14) . . ?
F2L B1L F4L 112.0(15) . . ?
F3L B1L F4L 119.3(17) . . ?
F1L' B1L' F2L 109(3) . . ?
F1L' B1L' F3L 110(2) . . ?
F2L B1L' F3L 106.3(15) . . ?
F1L' B1L' F4L 105(2) . . ?
F2L B1L' F4L 109.3(16) . . ?
F3L B1L' F4L 116.6(18) . . ?
F2M' B1M F1M' 120(2) . . ?
F2M' B1M F4M 103.2(17) . . ?
F3M B1M F4M 110.2(15) . . ?
F1M' B1M F4M 104.8(14) . . ?
F2M' B1M F3M' 115(2) . . ?
F1M' B1M F3M' 104.5(15) . . ?
F4M B1M F3M' 109.1(14) . . ?
F3M B1M F1M 107.0(18) . . ?
F4M B1M F1M 114.8(14) . . ?
F3M B1M F2M 111(2) . . ?
F4M B1M F2M 111.4(16) . . ?
F1M B1M F2M 102.1(16) . . ?
F1N B1N F2N 108.8(18) . . ?
F4N' B1N F2N' 120(2) . . ?
F4N' B1N F1N' 112(2) . . ?
F2N' B1N F1N' 105(2) . . ?
F1N B1N F4N 109(2) . . ?
F2N B1N F4N 111.0(18) . . ?
F1N B1N F3N 115(2) . . ?
F2N B1N F3N 104.8(14) . . ?
F4N B1N F3N 107.7(17) . . ?
F4N' B1N F3N' 109(2) . . ?
F2N' B1N F3N' 107(2) . . ?
F1N' B1N F3N' 103.6(18) . . ?
F4O B1O F1O 110(2) . . ?
F4O B1O F2O 112.6(19) . . ?
F1O B1O F2O 105(2) . . ?
F4O B1O F3O 108.7(18) . . ?
F1O B1O F3O 105.7(16) . . ?
F2O B1O F3O 114(2) . . ?
F4O' B1O' F2O' 102(2) . . ?
F4O' B1O' F3O' 117(3) . . ?
F2O' B1O' F3O' 111(3) . . ?
F4O' B1O' F1O' 107(3) . . ?
F2O' B1O' F1O' 112(3) . . ?
F3O' B1O' F1O' 108(2) . . ?
F2P B1P F1P 113.2(16) . . ?
F2P B1P F3P 108.3(14) . . ?
F1P B1P F3P 106.6(13) . . ?
F2P B1P F4P 107.3(17) . . ?
F1P B1P F4P 113.2(16) . . ?
F3P B1P F4P 108.0(14) . . ?
F2Q B1Q F1Q 108(2) . . ?
F2Q B1Q F4Q 103(2) . . ?
F1Q B1Q F4Q 113(3) . . ?
F2Q B1Q F3Q 107(2) . . ?
F1Q B1Q F3Q 114(2) . . ?
F4Q B1Q F3Q 111(3) . . ?
F3Q' B1Q' F4Q' 107(2) . . ?
F3Q' B1Q' F1Q' 112(2) . . ?
F4Q' B1Q' F1Q' 102.3(18) . . ?
F3Q' B1Q' F2Q' 112.6(19) . . ?
F4Q' B1Q' F2Q' 112.0(19) . . ?
F1Q' B1Q' F2Q' 110.9(19) . . ?
F1R B1R F3R 105(2) . . ?
F1R B1R F4R 112(2) . . ?
F3R B1R F4R 108(2) . . ?
F1R B1R F2R 116(2) . . ?
F3R B1R F2R 104.9(18) . . ?
F4R B1R F2R 109.7(18) . . ?
F2S' B1S F3S' 117(2) . . ?
F4S B1S F3S 125(2) . . ?
F2S' B1S F1S 114.0(19) . . ?
F4S B1S F1S 114(2) . . ?
F3S' B1S F1S 109.6(19) . . ?
F3S B1S F1S 105.2(19) . . ?
F4S B1S F2S 104(2) . . ?
F3S B1S F2S 101(2) . . ?
F1S B1S F2S 104.7(19) . . ?
F2S' B1S F4S' 104.4(18) . . ?
F3S' B1S F4S' 102.5(19) . . ?
F1S B1S F4S' 107.9(16) . . ?
F2T' B1T F3T' 115.4(19) . . ?
F2T B1T F4T 110(2) . . ?
F2T' B1T F1T' 109(2) . . ?
F3T' B1T F1T' 108(2) . . ?
F2T B1T F3T 113(2) . . ?
F4T B1T F3T 103(2) . . ?
F2T B1T F1T 119(2) . . ?
F4T B1T F1T 103(2) . . ?
F3T B1T F1T 106(2) . . ?
F2T' B1T F4T' 110(2) . . ?
F3T' B1T F4T' 111(2) . . ?
F1T' B1T F4T' 103(2) . . ?
F4U' B1U F1U 109.9(16) . . ?
F1U B1U F4U 117(2) . . ?
F4U' B1U F2U' 115.8(17) . . ?
F1U B1U F2U' 110.1(14) . . ?
F1U B1U F3U 110(2) . . ?
F4U B1U F3U 110(2) . . ?
F4U' B1U F3U' 108.5(17) . . ?
F1U B1U F3U' 107.8(16) . . ?
F2U' B1U F3U' 104.3(14) . . ?
F1U B1U F2U 106.4(16) . . ?
F4U B1U F2U 101(2) . . ?
F3U B1U F2U 112(3) . . ?
F4V B1V F1V 108(2) . . ?
F4V B1V F3V 102(2) . . ?
F1V B1V F3V 109(2) . . ?
F4V B1V F2V 109(2) . . ?
F1V B1V F2V 109(2) . . ?
F3V B1V F2V 119(2) . . ?
F4V' B1V' F2V' 106(3) . . ?
F4V' B1V' F3V' 106(3) . . ?
F2V' B1V' F3V' 107(3) . . ?
F4V' B1V' F1V' 112(3) . . ?
F2V' B1V' F1V' 111(3) . . ?
F3V' B1V' F1V' 116(3) . . ?
F2W B1W F4W 99.0(16) . . ?
F2W B1W F1W 124.0(18) . . ?
F4W B1W F1W 102.4(18) . . ?
F2W B1W F3W 121.5(18) . . ?
F4W B1W F3W 110(2) . . ?
F1W B1W F3W 98.3(16) . . ?
F2W' B1W' F1W' 118(2) . . ?
F2W' B1W' F4W' 102.5(16) . . ?
F1W' B1W' F4W' 116.6(19) . . ?
F2W' B1W' F3W' 101.3(19) . . ?
F1W' B1W' F3W' 112(2) . . ?
F4W' B1W' F3W' 104.7(18) . . ?
F1Y B1Y F2Y 122(4) . . ?
F1Y B1Y F4Y 118(5) . . ?
F2Y B1Y F4Y 118(5) . . ?
F1Y B1Y F3Y 95(4) . . ?
F2Y B1Y F3Y 90(4) . . ?
F4Y B1Y F3Y 100(3) . . ?
F1X' B1X' F4X' 116(2) . . ?
F1X' B1X' F3X' 101(2) . . ?
F4X' B1X' F3X' 104.6(19) . . ?
F1X' B1X' F2X' 101.1(17) . . ?
F4X' B1X' F2X' 123(2) . . ?
F3X' B1X' F2X' 110(2) . . ?
N1CN C1CN C2CN 153(4) . . ?
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 N4 2.022(10) . ?
Pd1 N8 2.021(9) . ?
Pd1 N1A2 2.047(11) . ?
Pd1 N1A1 2.054(10) . ?
N1A1 C1A1 1.460(13) . ?
N1A1 C1A3 1.475(12) . ?
N1A1 C1A2 1.504(13) . ?
N1A2 C1A5 1.470(14) . ?
N1A2 C1A6 1.488(13) . ?
N1A2 C1A4 1.498(14) . ?
C1A3 C1A4 1.404(15) . ?
Pd2 N10 2.031(9) . ?
Pd2 N13 2.037(9) . ?
Pd2 N27 2.060(10) . ?
Pd2 N28 2.067(12) . ?
Pd3A C3B6 1.41(5) . ?
Pd3A N14 2.000(10) . ?
Pd3A N3A2 2.014(14) . ?
Pd3A N11 2.020(11) . ?
Pd3A N3B1 2.03(6) . ?
Pd3A N3A1 2.046(19) . ?
Pd3A N3B2 2.26(5) . ?
Pd3A C3B4 2.62(6) . ?
N3A1 C3A2 1.483(16) . ?
N3A1 C3A3 1.485(16) . ?
N3A1 C3A1 1.499(16) . ?
N3A2 C3A4 1.498(16) . ?
N3A2 C3A6 1.503(16) . ?
N3A2 C3A5 1.531(16) . ?
C3A3 C3A4 1.482(18) . ?
N3B1 C3B2 1.49(2) . ?
N3B1 C3B3 1.50(2) . ?
N3B1 C3B1 1.50(2) . ?
N3B2 C3B6 1.49(2) . ?
N3B2 C3B5 1.50(2) . ?
N3B2 C3B4 1.50(2) . ?
C3B3 C3B4 1.50(2) . ?
Pd4 N21 2.037(12) . ?
Pd4 N32 2.048(13) . ?
Pd4 N12 2.056(12) . ?
Pd4 N31 2.100(14) . ?
Pd5A N24 2.020(11) . ?
Pd5A N9 2.029(13) . ?
Pd5A N5A1 2.039(10) . ?
Pd5A N5A2 2.039(11) . ?
N5A1 C5A1 1.480(14) . ?
N5A1 C5A3 1.480(14) . ?
N5A1 C5A2 1.502(15) . ?
N5A2 C5A6 1.476(16) . ?
N5A2 C5A5 1.495(15) . ?
N5A2 C5A4 1.514(15) . ?
C5A3 C5A4 1.420(15) . ?
Pd6A N16 2.023(11) . ?
Pd6A N6A2 2.026(11) . ?
Pd6A N20 2.027(12) . ?
Pd6A N6A1 2.065(11) . ?
N6A1 C6B3 1.487(17) . ?
N6A1 C6B2 1.488(17) . ?
N6A1 C6B1 1.494(17) . ?
N6A1 C6A2 1.50(2) . ?
N6A1 C6A3 1.50(2) . ?
N6A1 C6A1 1.513(19) . ?
N6A2 C6B5 1.488(18) . ?
N6A2 C6A5 1.50(2) . ?
N6A2 C6B6 1.503(18) . ?
N6A2 C6B4 1.504(17) . ?
N6A2 C6A6 1.504(19) . ?
N6A2 C6A4 1.510(19) . ?
C6A3 C6A4 1.51(2) . ?
C6B3 C6B4 1.484(19) . ?
Pd7A N23 2.010(9) . ?
Pd7A N1 2.018(9) . ?
Pd7A N7B2 2.026(17) . ?
Pd7A N7A2 2.028(15) . ?
Pd7A N7A1 2.051(15) . ?
Pd7A N7B1 2.053(17) . ?
N7A1 C7A1 1.488(17) . ?
N7A1 C7A3 1.490(17) . ?
N7A1 C7A2 1.498(17) . ?
N7A2 C7A5 1.494(17) . ?
N7A2 C7A4 1.501(17) . ?
N7A2 C7A6 1.515(18) . ?
C7A3 C7A4 1.490(18) . ?
N7B1 C7B3 1.492(18) . ?
N7B1 C7B1 1.495(17) . ?
N7B1 C7B2 1.496(18) . ?
N7B2 C7B5 1.485(18) . ?
N7B2 C7B6 1.496(18) . ?
N7B2 C7B4 1.508(18) . ?
C7B3 C7B4 1.508(19) . ?
Pd8A N18 1.985(12) . ?
Pd8A N8A1 2.032(14) . ?
Pd8A N8A2 2.042(13) . ?
Pd8A N3 2.078(10) . ?
N8A1 C8A3 1.474(16) . ?
N8A1 C8A1 1.478(16) . ?
N8A1 C8A2 1.503(17) . ?
N8A2 C8A5 1.484(17) . ?
N8A2 C8A4 1.485(17) . ?
N8A2 C8A6 1.497(16) . ?
C8A3 C8A4 1.430(17) . ?
Pd8B N3 1.981(14) . ?
Pd8B N8B1 2.050(18) . ?
Pd8B N8B2 2.061(17) . ?
Pd8B N18 2.105(15) . ?
N8B1 C8B1 1.487(19) . ?
N8B1 C8B3 1.490(19) . ?
N8B1 C8B2 1.491(19) . ?
N8B2 C8B6 1.495(19) . ?
N8B2 C8B4 1.496(19) . ?
N8B2 C8B5 1.506(18) . ?
C8B3 C8B4 1.464(19) . ?
Pd9A N19 2.018(12) . ?
Pd9A N17 2.021(10) . ?
Pd9A N9A1 2.049(12) . ?
Pd9A N9A2 2.066(11) . ?
N9A1 C9A1 1.471(15) . ?
N9A1 C9A2 1.496(16) . ?
N9A1 C9A3 1.509(15) . ?
N9A2 C9A4 1.481(15) . ?
N9A2 C9A5 1.488(15) . ?
N9A2 C9A6 1.502(16) . ?
C9A3 C9A4 1.505(16) . ?
Pd9B N9B2 2.05(2) . ?
Pd9B N9B1 2.06(2) . ?
Pd9B N19 2.188(18) . ?
Pd9B N17 2.196(16) . ?
N9B1 C9B1 1.50(2) . ?
N9B1 C9B3 1.51(2) . ?
N9B1 C9B2 1.51(2) . ?
N9B2 C9B4 1.50(2) . ?
N9B2 C9B6 1.50(2) . ?
N9B2 C9B5 1.50(2) . ?
C9B3 C9B4 1.50(2) . ?
Pd10 N6 1.998(12) . ?
Pd10 N15 2.001(13) . ?
Pd10 N1D2 2.05(2) . ?
Pd10 N1C2 2.050(14) . ?
Pd10 N1D1 2.070(19) . ?
Pd10 N1C1 2.089(14) . ?
N1C1 C1C1 1.503(17) . ?
N1C1 C1C3 1.504(16) . ?
N1C1 C1C2 1.527(16) . ?
N1C2 C1C5 1.490(16) . ?
N1C2 C1C4 1.491(16) . ?
N1C2 C1C6 1.512(16) . ?
C1C3 C1C4 1.501(17) . ?
N1D1 C1D3 1.50(2) . ?
N1D1 C1D2 1.51(2) . ?
N1D1 C1D1 1.52(2) . ?
N1D2 C1D4 1.48(2) . ?
N1D2 C1D5 1.49(2) . ?
N1D2 C1D6 1.50(2) . ?
C1D3 C1D4 1.49(2) . ?
Pd11 N2 2.022(9) . ?
Pd11 N22 2.022(9) . ?
Pd11 N40 2.024(10) . ?
Pd11 N39 2.053(9) . ?
Pd1G N1G2 2.020(12) . ?
Pd1G N7 2.024(11) . ?
Pd1G N5 2.033(12) . ?
Pd1G N1G1 2.065(11) . ?
N1G1 C1G3 1.448(15) . ?
N1G1 C1G2 1.454(15) . ?
N1G1 C1G1 1.480(15) . ?
N1G2 C1G6 1.477(15) . ?
N1G2 C1G5 1.488(15) . ?
N1G2 C1G4 1.508(15) . ?
C1G3 C1G4 1.452(16) . ?
C1CL Cl1 1.760(18) . ?
C1CL Cl4 1.795(18) . ?
C1CL Cl3 1.810(19) . ?
C1CL Cl2 1.816(18) . ?
O1 C19 1.364(11) . ?
O1 C16 1.388(12) . ?
O2 C23 1.383(11) . ?
O2 C20 1.390(13) . ?
O3 C24 1.357(11) . ?
O3 C27 1.366(12) . ?
O4 C29 1.397(12) . ?
O4 C36 1.396(19) . ?
O5 C31 1.358(11) . ?
O5 C35 1.469(12) . ?
O6 C33 1.364(12) . ?
O6 C34 1.443(14) . ?
O7 C55 1.372(13) . ?
O7 C52 1.387(13) . ?
O8 C59 1.372(14) . ?
O8 C56 1.407(14) . ?
O9 C63 1.368(15) . ?
O9 C60 1.372(15) . ?
O10 C65 1.366(14) . ?
O10 C71 1.52(2) . ?
O11 C67 1.354(14) . ?
O11 C73 1.430(16) . ?
O12 C70 1.354(13) . ?
O12 C72 1.451(14) . ?
O13 C92 1.357(13) . ?
O13 C89 1.397(13) . ?
O14 C96 1.352(12) . ?
O14 C93 1.357(12) . ?
O15 C100 1.356(13) . ?
O15 C97 1.390(14) . ?
O16 C107 1.37(2) . ?
O16 C102 1.407(13) . ?
O17 C104 1.397(13) . ?
O17 C108 1.441(13) . ?
O18 C106 1.382(13) . ?
O18 C109 1.442(15) . ?
O19 C128 1.358(13) . ?
O19 C125 1.381(13) . ?
O20 C132 1.353(13) . ?
O20 C129 1.359(14) . ?
O21 C136 1.361(14) . ?
O21 C133 1.372(15) . ?
O22 C138 1.376(13) . ?
O22 C143 1.426(14) . ?
O23 C140 1.405(14) . ?
O23 C144 1.484(17) . ?
O24 C142 1.326(14) . ?
O24 C145 1.435(15) . ?
O25 C161 1.362(12) . ?
O25 C164 1.380(11) . ?
O26 C168 1.345(13) . ?
O26 C165 1.386(15) . ?
O27 C172 1.386(14) . ?
O27 C169 1.399(12) . ?
O28 C179 1.355(18) . ?
O28 C174 1.393(13) . ?
O29 C176 1.375(13) . ?
O29 C180 1.405(16) . ?
O30 C178 1.377(13) . ?
O30 C181 1.438(13) . ?
O31 C197 1.367(14) . ?
O31 C200 1.381(14) . ?
O32 C204 1.360(13) . ?
O32 C201 1.383(14) . ?
O33 C205 1.374(14) . ?
O33 C208 1.392(14) . ?
O34 C210 1.338(15) . ?
O34 C216 1.397(17) . ?
O35 C212 1.330(15) . ?
O35 C217 1.435(17) . ?
O36 C214 1.386(14) . ?
O36 C215 1.452(14) . ?
O37 C237 1.377(14) . ?
O37 C240 1.378(14) . ?
O38 C233 1.352(14) . ?
O38 C236 1.377(14) . ?
O39 C244 1.368(14) . ?
O39 C241 1.389(14) . ?
O40 C250 1.401(14) . ?
O40 C251 1.456(13) . ?
O41 C252 1.35(2) . ?
O41 C246 1.367(15) . ?
O42 C248 1.372(13) . ?
O42 C253 1.452(13) . ?
O43 C269 1.349(13) . ?
O43 C272 1.369(12) . ?
O44 C282 1.383(13) . ?
O44 C287 1.456(13) . ?
O45 C284 1.363(13) . ?
O45 C288 1.441(14) . ?
O46 C286 1.400(13) . ?
O46 C289 1.439(15) . ?
O47 C273 1.360(13) . ?
O47 C276 1.371(12) . ?
O48 C280 1.377(13) . ?
O48 C277 1.379(13) . ?
N1 C5 1.343(14) . ?
N1 C1 1.345(14) . ?
N2 C9 1.350(15) . ?
N2 C6 1.355(14) . ?
N3 C15 1.329(15) . ?
N3 C11 1.377(15) . ?
N4 C37 1.359(15) . ?
N4 C41 1.379(14) . ?
N5 C42 1.354(16) . ?
N5 C46 1.360(16) . ?
N6 C47 1.342(18) . ?
N6 C51 1.388(17) . ?
N7 C74 1.338(16) . ?
N7 C78 1.364(16) . ?
N8 C83 1.321(14) . ?
N8 C79 1.329(14) . ?
N9 C88 1.301(17) . ?
N9 C84 1.357(19) . ?
N10 C114 1.362(14) . ?
N10 C110 1.371(14) . ?
N11 C115 1.337(15) . ?
N11 C119 1.366(17) . ?
N12 C124 1.335(18) . ?
N12 C120 1.361(17) . ?
N13 C150 1.356(15) . ?
N13 C146 1.361(15) . ?
N14 C151 1.313(16) . ?
N14 C155 1.333(15) . ?
N15 C156 1.365(16) . ?
N15 C160 1.372(17) . ?
N16 C186 1.341(16) . ?
N16 C182 1.383(16) . ?
N17 C191 1.323(16) . ?
N17 C187 1.335(16) . ?
N18 C192 1.349(17) . ?
N18 C196 1.360(15) . ?
N19 C218 1.288(17) . ?
N19 C222 1.375(17) . ?
N20 C223 1.359(17) . ?
N20 C227 1.364(19) . ?
N21 C232 1.322(17) . ?
N21 C228 1.324(18) . ?
N22 C254 1.339(15) . ?
N22 C258 1.355(14) . ?
N23 C263 1.320(13) . ?
N23 C259 1.374(14) . ?
N24 C268 1.338(17) . ?
N24 C264 1.337(17) . ?
N27 C297 1.41(2) . ?
N27 C296 1.423(18) . ?
N27 C295 1.468(17) . ?
N28 C299 1.44(2) . ?
N28 C300 1.47(2) . ?
N28 C298 1.488(18) . ?
N31 C309 1.50(3) . ?
N31 C308 1.51(2) . ?
N31 C307 1.52(2) . ?
N32 C311 1.44(2) . ?
N32 C312 1.453(19) . ?
N32 C310 1.51(3) . ?
N39 C332 1.457(16) . ?
N39 C331 1.460(17) . ?
N39 C333 1.475(17) . ?
N40 C335 1.403(16) . ?
N40 C334 1.479(15) . ?
N40 C336 1.486(17) . ?
C1 C2 1.402(15) . ?
C2 C3 1.398(15) . ?
C3 C4 1.403(15) . ?
C3 C16 1.474(14) . ?
C4 C5 1.353(14) . ?
C6 C8 1.392(15) . ?
C7 C8 1.372(16) . ?
C7 C10 1.401(15) . ?
C7 C20 1.454(15) . ?
C9 C10 1.376(15) . ?
C11 C12 1.357(16) . ?
C12 C13 1.414(15) . ?
C13 C14 1.385(14) . ?
C13 C24 1.443(14) . ?
C14 C15 1.336(16) . ?
C16 C17 1.322(14) . ?
C17 C18 1.434(15) . ?
C18 C19 1.341(15) . ?
C19 C28 1.468(15) . ?
C20 C21 1.353(15) . ?
C21 C22 1.405(15) . ?
C22 C23 1.370(15) . ?
C23 C30 1.470(14) . ?
C24 C25 1.335(14) . ?
C25 C26 1.430(15) . ?
C26 C27 1.360(14) . ?
C27 C32 1.472(13) . ?
C28 C29 1.391(14) . ?
C28 C33 1.398(14) . ?
C29 C30 1.436(15) . ?
C30 C31 1.387(13) . ?
C31 C32 1.418(13) . ?
C32 C33 1.391(14) . ?
C37 C38 1.393(16) . ?
C38 C39 1.443(15) . ?
C39 C40 1.346(16) . ?
C39 C52 1.429(16) . ?
C40 C41 1.340(15) . ?
C42 C43 1.369(18) . ?
C43 C44 1.370(17) . ?
C44 C45 1.367(18) . ?
C44 C56 1.376(18) . ?
C45 C46 1.371(19) . ?
C47 C48 1.36(2) . ?
C48 C49 1.442(18) . ?
C49 C50 1.349(19) . ?
C49 C60 1.46(2) . ?
C50 C51 1.35(2) . ?
C52 C53 1.346(16) . ?
C53 C54 1.402(16) . ?
C54 C55 1.347(16) . ?
C55 C64 1.447(16) . ?
C56 C57 1.372(18) . ?
C57 C58 1.465(18) . ?
C58 C59 1.359(16) . ?
C59 C66 1.492(17) . ?
C60 C61 1.36(2) . ?
C61 C62 1.37(2) . ?
C62 C63 1.328(17) . ?
C63 C68 1.441(17) . ?
C64 C70 1.405(15) . ?
C64 C65 1.411(17) . ?
C65 C66 1.405(16) . ?
C66 C67 1.388(16) . ?
C67 C68 1.411(17) . ?
C68 C70 1.428(16) . ?
C74 C75 1.366(18) . ?
C75 C76 1.406(17) . ?
C76 C77 1.415(17) . ?
C76 C89 1.436(17) . ?
C77 C78 1.329(18) . ?
C79 C80 1.371(16) . ?
C80 C81 1.411(15) . ?
C81 C82 1.401(15) . ?
C81 C93 1.463(15) . ?
C82 C83 1.367(15) . ?
C84 C85 1.35(2) . ?
C85 C86 1.406(18) . ?
C86 C87 1.387(19) . ?
C86 C97 1.440(18) . ?
C87 C88 1.354(19) . ?
C89 C90 1.320(16) . ?
C90 C91 1.386(17) . ?
C91 C92 1.362(15) . ?
C92 C101 1.478(16) . ?
C93 C94 1.330(15) . ?
C94 C95 1.437(16) . ?
C95 C96 1.383(15) . ?
C96 C103 1.466(15) . ?
C97 C98 1.354(18) . ?
C98 C99 1.424(18) . ?
C99 C100 1.371(17) . ?
C100 C105 1.439(15) . ?
C101 C102 1.367(15) . ?
C101 C106 1.387(15) . ?
C102 C103 1.403(15) . ?
C103 C104 1.386(15) . ?
C104 C105 1.406(15) . ?
C105 C106 1.391(15) . ?
C110 C111 1.383(16) . ?
C111 C112 1.404(15) . ?
C112 C113 1.396(15) . ?
C112 C125 1.444(15) . ?
C113 C114 1.374(15) . ?
C115 C116 1.408(17) . ?
C116 C117 1.411(17) . ?
C117 C118 1.378(17) . ?
C117 C129 1.431(18) . ?
C118 C119 1.399(19) . ?
C120 C121 1.408(19) . ?
C121 C122 1.366(19) . ?
C122 C123 1.368(19) . ?
C122 C133 1.44(2) . ?
C123 C124 1.38(2) . ?
C125 C126 1.370(15) . ?
C126 C127 1.402(15) . ?
C127 C128 1.320(15) . ?
C128 C137 1.445(16) . ?
C129 C130 1.320(17) . ?
C130 C131 1.390(18) . ?
C131 C132 1.344(17) . ?
C132 C139 1.474(17) . ?
C133 C134 1.27(2) . ?
C134 C135 1.47(2) . ?
C135 C136 1.303(18) . ?
C136 C141 1.497(18) . ?
C137 C138 1.425(17) . ?
C137 C142 1.443(16) . ?
C138 C139 1.365(16) . ?
C139 C140 1.457(17) . ?
C140 C141 1.358(17) . ?
C141 C142 1.409(17) . ?
C146 C147 1.362(15) . ?
C147 C148 1.370(15) . ?
C148 C149 1.405(15) . ?
C148 C161 1.462(14) . ?
C149 C150 1.357(15) . ?
C151 C152 1.360(17) . ?
C152 C153 1.397(17) . ?
C153 C154 1.410(16) . ?
C153 C165 1.436(16) . ?
C154 C155 1.358(16) . ?
C156 C157 1.389(19) . ?
C157 C158 1.416(18) . ?
C158 C159 1.379(16) . ?
C158 C169 1.434(17) . ?
C159 C160 1.363(18) . ?
C161 C162 1.373(15) . ?
C162 C163 1.416(15) . ?
C163 C164 1.346(15) . ?
C164 C173 1.451(15) . ?
C165 C166 1.347(16) . ?
C166 C167 1.397(17) . ?
C167 C168 1.345(17) . ?
C168 C175 1.488(18) . ?
C169 C170 1.323(17) . ?
C170 C171 1.405(18) . ?
C171 C172 1.354(17) . ?
C172 C177 1.468(15) . ?
C173 C178 1.393(14) . ?
C173 C174 1.411(16) . ?
C174 C175 1.389(16) . ?
C175 C176 1.384(15) . ?
C176 C177 1.376(16) . ?
C177 C178 1.380(15) . ?
C182 C183 1.374(17) . ?
C183 C184 1.376(17) . ?
C184 C185 1.368(17) . ?
C184 C197 1.435(17) . ?
C185 C186 1.373(17) . ?
C187 C188 1.403(16) . ?
C188 C189 1.387(17) . ?
C189 C190 1.367(18) . ?
C189 C201 1.455(17) . ?
C190 C191 1.349(18) . ?
C192 C193 1.353(18) . ?
C193 C194 1.376(17) . ?
C194 C195 1.378(17) . ?
C194 C205 1.457(18) . ?
C195 C196 1.395(18) . ?
C197 C198 1.331(17) . ?
C198 C199 1.458(18) . ?
C199 C200 1.349(18) . ?
C200 C209 1.494(19) . ?
C201 C202 1.329(17) . ?
C202 C203 1.408(17) . ?
C203 C204 1.351(17) . ?
C204 C211 1.474(17) . ?
C205 C206 1.333(18) . ?
C206 C207 1.392(16) . ?
C207 C208 1.335(17) . ?
C208 C213 1.450(17) . ?
C209 C214 1.392(16) . ?
C209 C210 1.421(18) . ?
C210 C211 1.374(18) . ?
C211 C212 1.419(17) . ?
C212 C213 1.434(18) . ?
C213 C214 1.397(17) . ?
C218 C219 1.350(19) . ?
C219 C220 1.416(18) . ?
C220 C221 1.377(18) . ?
C220 C237 1.438(18) . ?
C221 C222 1.374(18) . ?
C223 C224 1.344(19) . ?
C224 C225 1.41(2) . ?
C225 C226 1.413(18) . ?
C225 C233 1.471(19) . ?
C226 C227 1.360(19) . ?
C228 C229 1.402(19) . ?
C229 C230 1.375(17) . ?
C230 C231 1.413(19) . ?
C230 C241 1.482(19) . ?
C231 C232 1.366(19) . ?
C233 C234 1.334(18) . ?
C234 C235 1.418(18) . ?
C235 C236 1.377(17) . ?
C236 C247 1.483(17) . ?
C237 C238 1.363(17) . ?
C238 C239 1.392(17) . ?
C239 C240 1.364(16) . ?
C240 C245 1.476(16) . ?
C241 C242 1.358(17) . ?
C242 C243 1.394(17) . ?
C243 C244 1.354(16) . ?
C244 C249 1.474(16) . ?
C245 C246 1.358(16) . ?
C245 C250 1.373(16) . ?
C246 C247 1.428(17) . ?
C247 C248 1.386(17) . ?
C248 C249 1.409(17) . ?
C249 C250 1.403(16) . ?
C254 C255 1.391(17) . ?
C255 C256 1.381(16) . ?
C256 C257 1.381(16) . ?
C256 C269 1.447(16) . ?
C257 C258 1.357(16) . ?
C259 C260 1.353(16) . ?
C260 C261 1.438(16) . ?
C261 C262 1.402(15) . ?
C261 C273 1.469(16) . ?
C262 C263 1.383(16) . ?
C264 C265 1.444(18) . ?
C265 C266 1.359(18) . ?
C266 C267 1.393(17) . ?
C266 C277 1.443(17) . ?
C267 C268 1.350(17) . ?
C269 C270 1.375(15) . ?
C270 C271 1.417(16) . ?
C271 C272 1.335(15) . ?
C272 C281 1.462(16) . ?
C273 C274 1.336(15) . ?
C274 C275 1.437(16) . ?
C275 C276 1.347(16) . ?
C276 C283 1.464(16) . ?
C277 C278 1.339(17) . ?
C278 C279 1.428(17) . ?
C279 C280 1.363(16) . ?
C280 C285 1.460(16) . ?
C281 C286 1.415(16) . ?
C281 C282 1.421(16) . ?
C282 C283 1.425(16) . ?
C283 C284 1.406(16) . ?
C284 C285 1.409(16) . ?
C285 C286 1.375(16) . ?
C297 C298 1.35(2) . ?
C309 C310 1.44(3) . ?
C333 C334 1.47(2) . ?
F3A B1A' 1.376(15) . ?
F3A B1A 1.381(13) . ?
F4A B1A' 1.366(15) . ?
F4A B1A 1.369(13) . ?
B1A F2A 1.370(14) . ?
B1A F1A 1.381(13) . ?
B1A' F2A' 1.373(15) . ?
B1A' F1A' 1.379(15) . ?
B1B F4B 1.400(14) . ?
B1B F3B 1.407(14) . ?
B1B F2B 1.409(14) . ?
B1B F1B 1.418(13) . ?
B1B' F3B' 1.386(15) . ?
B1B' F1B' 1.386(15) . ?
B1B' F4B' 1.389(16) . ?
B1B' F2B' 1.392(15) . ?
B1C F4C 1.339(13) . ?
B1C F3C 1.342(13) . ?
B1C F2C 1.359(14) . ?
B1C F1C 1.362(14) . ?
B1C' F2C 1.373(15) . ?
B1C' F3C 1.386(14) . ?
B1C' F4C 1.393(14) . ?
B1C' F1C' 1.395(14) . ?
B1D F2D 1.414(14) . ?
B1D F3D 1.419(14) . ?
B1D F4D 1.413(14) . ?
B1D F1D 1.443(14) . ?
B1E F4E 1.34(2) . ?
B1E F1E 1.34(2) . ?
B1E F3E 1.37(2) . ?
B1E F2E 1.47(2) . ?
B1F F3F 1.35(2) . ?
B1F F4F 1.35(2) . ?
B1F F1F 1.39(2) . ?
B1F F2F 1.39(2) . ?
B1G F4G 1.342(13) . ?
B1G F3G' 1.349(14) . ?
B1G F3G 1.354(13) . ?
B1G F2G 1.363(13) . ?
B1G F2G' 1.372(14) . ?
B1G F1G 1.376(11) . ?
B1G F4G' 1.379(14) . ?
B1H F3H 1.30(2) . ?
B1H F2H 1.32(2) . ?
B1H F4H 1.34(2) . ?
B1H F1H 1.39(2) . ?
B1I F2I 1.347(14) . ?
B1I F1I 1.357(14) . ?
B1I F3I 1.360(14) . ?
B1I F4I 1.362(14) . ?
B1J F1J 1.375(15) . ?
B1J F2J 1.380(15) . ?
B1J F3J 1.395(15) . ?
B1J F4J 1.403(14) . ?
B1K F2K 1.345(16) . ?
B1K F4K 1.350(14) . ?
B1K F3K 1.367(17) . ?
B1K F1K 1.371(14) . ?
B1K F2K' 1.377(17) . ?
B1K F3K' 1.39(3) . ?
B1L F1L 1.347(14) . ?
B1L F2L 1.349(13) . ?
B1L F3L 1.357(13) . ?
B1L F4L 1.360(13) . ?
B1L' F1L' 1.372(15) . ?
B1L' F2L 1.376(15) . ?
B1L' F3L 1.378(15) . ?
B1L' F4L 1.378(15) . ?
B1M F2M' 1.364(14) . ?
B1M F3M 1.372(13) . ?
B1M F1M' 1.382(14) . ?
B1M F4M 1.383(12) . ?
B1M F3M' 1.384(13) . ?
B1M F1M 1.389(14) . ?
B1M F2M 1.403(14) . ?
B1N F1N 1.352(13) . ?
B1N F2N 1.357(13) . ?
B1N F4N' 1.365(14) . ?
B1N F2N' 1.369(14) . ?
B1N F1N' 1.377(14) . ?
B1N F4N 1.378(14) . ?
B1N F3N 1.383(13) . ?
B1N F3N' 1.394(14) . ?
B1O F4O 1.365(14) . ?
B1O F1O 1.364(14) . ?
B1O F2O 1.370(14) . ?
B1O F3O 1.373(14) . ?
B1O' F4O' 1.386(15) . ?
B1O' F2O' 1.387(15) . ?
B1O' F3O' 1.392(15) . ?
B1O' F1O' 1.392(15) . ?
B1P F2P 1.359(13) . ?
B1P F1P 1.362(13) . ?
B1P F3P 1.370(13) . ?
B1P F4P 1.387(13) . ?
B1Q F2Q 1.368(15) . ?
B1Q F1Q 1.371(15) . ?
B1Q F4Q 1.372(15) . ?
B1Q F3Q 1.376(15) . ?
B1Q' F3Q' 1.352(14) . ?
B1Q' F4Q' 1.364(14) . ?
B1Q' F1Q' 1.367(14) . ?
B1Q' F2Q' 1.372(14) . ?
B1R F1R 1.368(14) . ?
B1R F3R 1.370(15) . ?
B1R F4R 1.370(14) . ?
B1R F2R 1.379(14) . ?
B1S F2S' 1.355(14) . ?
B1S F4S 1.376(14) . ?
B1S F3S' 1.380(14) . ?
B1S F3S 1.381(14) . ?
B1S F1S 1.383(13) . ?
B1S F2S 1.421(15) . ?
B1S F4S' 1.426(14) . ?
B1T F2T' 1.397(14) . ?
B1T F2T 1.412(14) . ?
B1T F3T' 1.413(14) . ?
B1T F4T 1.426(15) . ?
B1T F1T' 1.429(14) . ?
B1T F3T 1.431(14) . ?
B1T F1T 1.435(14) . ?
B1T F4T' 1.442(14) . ?
B1U F4U' 1.374(14) . ?
B1U F1U 1.383(12) . ?
B1U F4U 1.382(14) . ?
B1U F2U' 1.387(13) . ?
B1U F3U 1.390(15) . ?
B1U F3U' 1.404(14) . ?
B1U F2U 1.423(15) . ?
B1V F4V 1.373(16) . ?
B1V F1V 1.379(16) . ?
B1V F3V 1.380(16) . ?
B1V F2V 1.381(15) . ?
B1V' F4V' 1.425(17) . ?
B1V' F2V' 1.426(17) . ?
B1V' F3V' 1.428(16) . ?
B1V' F1V' 1.428(16) . ?
B1W F2W 1.404(14) . ?
B1W F4W 1.405(15) . ?
B1W F1W 1.412(14) . ?
B1W F3W 1.414(14) . ?
B1W' F2W' 1.390(15) . ?
B1W' F1W' 1.408(14) . ?
B1W' F4W' 1.409(14) . ?
B1W' F3W' 1.416(15) . ?
B1Y F1Y 1.23(6) . ?
B1Y F2Y 1.31(5) . ?
B1Y F4Y 1.34(6) . ?
B1Y F3Y 1.80(7) . ?
B1X' F1X' 1.390(15) . ?
B1X' F4X' 1.394(15) . ?
B1X' F3X' 1.403(16) . ?
B1X' F2X' 1.411(15) . ?
N1CN C1CN 1.199(19) . ?
C1CN C2CN 1.482(19) . ?
