#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:04:29 +0100 (Sun 17 de Nov de 2019) $
#$Revision: 229491 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/74/7047410.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_7047410
loop_
_publ_author_name
'Abdellah, Ibrahim'
'Kasongo, Pauline'
'Labattut, Axel'
'Guillot, Régis'
'Schulz, Emmanuelle'
'Martini, Cyril'
'Huc, Vincent'
_publ_section_title
;
 Benzyloxycalix[8]arene: a new valuable support for NHC palladium
 complexes in C-C Suzuki-Miyaura couplings.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13843
_journal_page_last               13848
_journal_paper_doi               10.1039/c8dt02550a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C294 H293 Cl24 N24 O25 Pd8'
_chemical_formula_weight         6264.45
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-08-27 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.656(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.057(2)
_cell_length_b                   37.109(3)
_cell_length_c                   28.306(2)
_cell_measurement_reflns_used    9717
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      26.57
_cell_measurement_theta_min      2.20
_cell_volume                     29469(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury (Macrae at al., 2008)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker VENTURE PHOTON100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2835
_diffrn_reflns_av_unetI/netI     0.1958
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            652167
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.837
_diffrn_reflns_theta_min         2.187
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.9922
_exptl_absorpt_correction_T_min  0.9358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       plate
_exptl_crystal_F_000             12804
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.903
_refine_diff_density_min         -1.596
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2898
_refine_ls_number_reflns         61188
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.2436
_refine_ls_R_factor_gt           0.1004
_refine_ls_shift/su_max          0.241
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1024P)²+194.6886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2174
_refine_ls_wR_factor_ref         0.2790
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26376
_reflns_number_total             61188
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt02550a2.cif
_cod_data_source_block           calix8arene
_cod_depositor_comments          'Adding full bibliography for 7047410.cif.'
_cod_original_cell_volume        29470(4)
_cod_database_code               7047410
_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   0.947
_shelx_estimated_absorpt_t_max   0.993
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
C1 C 0.5475(4) 0.1630(3) 0.2919(3) 0.049(3) Uani 1 1 d . . . . .
H1 H 0.577577 0.151392 0.294278 0.059 Uiso 1 1 calc R U . . .
C002 C -0.1448(4) 0.4104(4) 0.5520(4) 0.052(3) Uani 1 1 d . . . . .
H002 H -0.173725 0.397115 0.549782 0.062 Uiso 1 1 calc R U . . .
C2 C 0.5146(4) 0.1527(3) 0.2568(4) 0.054(3) Uani 1 1 d . . . . .
C3 C 0.4734(4) 0.1711(3) 0.2522(4) 0.055(3) Uani 1 1 d . . . . .
H3 H 0.452294 0.164668 0.227077 0.066 Uiso 1 1 calc R U . . .
C4 C 0.4603(4) 0.1988(3) 0.2819(4) 0.049(3) Uani 1 1 d . . . . .
C5 C 0.4917(4) 0.2073(3) 0.3182(3) 0.045(3) Uani 1 1 d . . . . .
C6 C 0.5357(3) 0.1905(3) 0.3231(3) 0.040(3) Uani 1 1 d . . . . .
C7 C 0.5711(4) 0.2024(3) 0.3597(3) 0.044(3) Uani 1 1 d . . . . .
H7A H 0.571537 0.229026 0.360563 0.053 Uiso 1 1 calc R U . . .
H7B H 0.603202 0.194210 0.350089 0.053 Uiso 1 1 calc R U . . .
C8 C 0.5614(4) 0.1882(3) 0.4097(3) 0.042(3) Uani 1 1 d . . . . .
C9 C 0.5394(4) 0.1556(3) 0.4163(4) 0.055(3) Uani 1 1 d . . . . .
H9 H 0.529745 0.141244 0.390060 0.066 Uiso 1 1 calc R U . . .
C10 C 0.5314(5) 0.1438(3) 0.4630(4) 0.070(4) Uani 1 1 d . . . . .
C11 C 0.5433(4) 0.1639(3) 0.5013(3) 0.050(3) Uani 1 1 d . . . . .
H11 H 0.536630 0.155485 0.532191 0.060 Uiso 1 1 calc R U . . .
C12 C 0.5653(3) 0.1970(3) 0.4950(3) 0.039(3) Uani 1 1 d . . . . .
C13 C 0.5743(3) 0.2087(3) 0.4488(3) 0.037(2) Uani 1 1 d . . . . .
C14 C 0.5797(4) 0.2213(3) 0.5354(3) 0.041(3) Uani 1 1 d . . . . .
H14A H 0.613482 0.228247 0.531492 0.049 Uiso 1 1 calc R U . . .
H14B H 0.560335 0.243563 0.533708 0.049 Uiso 1 1 calc R U . . .
C15 C 0.5740(4) 0.2049(3) 0.5832(3) 0.047(3) Uani 1 1 d . . . . .
C16 C 0.6054(4) 0.1780(3) 0.5978(3) 0.048(3) Uani 1 1 d . . . . .
H16 H 0.629894 0.170852 0.576905 0.057 Uiso 1 1 calc R U . . .
C17 C 0.6028(4) 0.1614(4) 0.6408(4) 0.057(3) Uani 1 1 d . . . . .
C18 C 0.5684(4) 0.1735(3) 0.6725(4) 0.056(3) Uani 1 1 d . . . . .
H18 H 0.567258 0.163117 0.703204 0.068 Uiso 1 1 calc R U . . .
C19 C 0.5359(4) 0.2001(3) 0.6604(3) 0.045(3) Uani 1 1 d . . . . .
C21 C 0.4996(4) 0.2141(3) 0.6948(3) 0.053(3) Uani 1 1 d . . . . .
H21X H 0.509701 0.207437 0.727249 0.064 Uiso 1 1 calc R U . . .
H21Y H 0.498971 0.240779 0.692968 0.064 Uiso 1 1 calc R U . . .
C22 C 0.4500(4) 0.2000(3) 0.6858(3) 0.045(3) Uani 1 1 d . . . . .
C23 C 0.4409(4) 0.1671(3) 0.6652(3) 0.050(3) Uani 1 1 d . . . . .
H23 H 0.466416 0.152030 0.655585 0.060 Uiso 1 1 calc R U . . .
C24 C 0.3940(5) 0.1562(3) 0.6588(4) 0.052(3) Uani 1 1 d . . . . .
C25 C 0.3561(4) 0.1772(3) 0.6713(3) 0.047(3) Uani 1 1 d . . . . .
H25 H 0.324343 0.169156 0.665860 0.056 Uiso 1 1 calc R U . . .
C26 C 0.3645(4) 0.2102(3) 0.6920(3) 0.039(3) Uani 1 1 d . . . . .
C27 C 0.4112(4) 0.2217(3) 0.6995(3) 0.039(3) Uani 1 1 d . . . . .
C28 C 0.3240(4) 0.2346(3) 0.7064(3) 0.042(3) Uani 1 1 d . . . . .
H28A H 0.329142 0.242031 0.739707 0.051 Uiso 1 1 calc R U . . .
H28B H 0.324620 0.256627 0.686721 0.051 Uiso 1 1 calc R U . . .
C29 C 0.2757(4) 0.2176(3) 0.7019(3) 0.041(3) Uani 1 1 d . . . . .
C30 C 0.2622(4) 0.1910(3) 0.7332(3) 0.042(3) Uani 1 1 d . . . . .
H30 H 0.283009 0.185327 0.758870 0.050 Uiso 1 1 calc R U . . .
C31 C 0.2200(4) 0.1726(3) 0.7288(3) 0.041(3) Uani 1 1 d . . . . .
C32 C 0.1877(4) 0.1828(3) 0.6943(3) 0.040(3) Uani 1 1 d . . . . .
H32 H 0.157705 0.171076 0.692137 0.048 Uiso 1 1 calc R U . . .
C33 C 0.1984(4) 0.2097(3) 0.6630(3) 0.038(3) Uani 1 1 d . . . . .
C34 C 0.2435(4) 0.2260(3) 0.6653(3) 0.037(2) Uani 1 1 d . . . . .
C35 C 0.1638(3) 0.2202(3) 0.6236(3) 0.035(2) Uani 1 1 d . . . . .
H35A H 0.131185 0.213462 0.633092 0.043 Uiso 1 1 calc R U . . .
H35B H 0.164664 0.246670 0.619653 0.043 Uiso 1 1 calc R U . . .
C36 C 0.1743(3) 0.2027(2) 0.5763(3) 0.029(2) Uani 1 1 d . . . . .
C37 C 0.1961(3) 0.1691(3) 0.5741(3) 0.040(3) Uani 1 1 d . . . . .
H37 H 0.206181 0.157163 0.602161 0.049 Uiso 1 1 calc R U . . .
C38 C 0.2031(3) 0.1532(3) 0.5303(3) 0.037(2) Uani 1 1 d . . . . .
C39 C 0.1886(3) 0.1702(3) 0.4892(3) 0.036(2) Uani 1 1 d . . . . .
H39 H 0.193133 0.158700 0.459602 0.043 Uiso 1 1 calc R U . . .
C40 C 0.1675(3) 0.2041(3) 0.4907(3) 0.031(2) Uani 1 1 d . . . . .
C41 C 0.1610(3) 0.2193(3) 0.5350(3) 0.030(2) Uani 1 1 d . . . . .
C42 C 0.1511(4) 0.2241(3) 0.4469(3) 0.039(3) Uani 1 1 d . . . . .
H42A H 0.116530 0.228958 0.449621 0.047 Uiso 1 1 calc R U . . .
H42B H 0.167579 0.247677 0.446094 0.047 Uiso 1 1 calc R U . . .
C43 C 0.1594(3) 0.2051(3) 0.4004(3) 0.038(3) Uani 1 1 d . . . . .
C44 C 0.1315(4) 0.1763(3) 0.3880(3) 0.051(3) Uani 1 1 d . . . . .
H44 H 0.107938 0.168053 0.409191 0.062 Uiso 1 1 calc R U . . .
C45 C 0.1370(4) 0.1588(3) 0.3449(4) 0.051(3) Uani 1 1 d . . . . .
C46 C 0.1705(4) 0.1725(3) 0.3129(4) 0.053(3) Uani 1 1 d . . . . .
H46 H 0.173212 0.161899 0.282467 0.063 Uiso 1 1 calc R U . . .
C47 C 0.1988(4) 0.2008(3) 0.3250(3) 0.042(3) Uani 1 1 d . . . . .
C48 C 0.1955(4) 0.2161(3) 0.3699(3) 0.039(3) Uani 1 1 d . . . . .
C49 C 0.2370(3) 0.2126(3) 0.2907(3) 0.044(3) Uani 1 1 d . . . . .
H49A H 0.226214 0.206821 0.258163 0.053 Uiso 1 1 calc R U . . .
H49B H 0.240776 0.239070 0.292859 0.053 Uiso 1 1 calc R U . . .
C50 C 0.2846(4) 0.1953(3) 0.2993(3) 0.045(3) Uani 1 1 d . . . . .
C51 C 0.2886(4) 0.1623(3) 0.3216(4) 0.051(3) Uani 1 1 d . . . . .
H51 H 0.261279 0.150174 0.333228 0.061 Uiso 1 1 calc R U . . .
C52 C 0.3341(5) 0.1472(3) 0.3267(5) 0.069(4) Uani 1 1 d . . . . .
C53 C 0.3742(4) 0.1641(3) 0.3113(5) 0.061(3) Uani 1 1 d . . . . .
H53 H 0.404444 0.152755 0.314844 0.073 Uiso 1 1 calc R U . . .
C54 C 0.3707(4) 0.1978(3) 0.2906(4) 0.047(3) Uani 1 1 d . . . . .
C55 C 0.3258(4) 0.2129(3) 0.2839(3) 0.045(3) Uani 1 1 d . . . . .
C56 C 0.4140(4) 0.2183(3) 0.2739(4) 0.050(3) Uani 1 1 d . . . . .
H56A H 0.410209 0.223319 0.239724 0.060 Uiso 1 1 calc R U . . .
H56B H 0.415482 0.241725 0.290569 0.060 Uiso 1 1 calc R U . . .
C57 C 0.4440(4) 0.2267(3) 0.3833(4) 0.059(3) Uani 1 1 d . . . . .
H57A H 0.442384 0.200387 0.388753 0.070 Uiso 1 1 calc R U . . .
H57B H 0.413185 0.234556 0.369431 0.070 Uiso 1 1 calc R U . . .
C58 C 0.4522(4) 0.2457(3) 0.4297(4) 0.053(3) Uani 1 1 d . . . . .
H58A H 0.482947 0.237244 0.443227 0.064 Uiso 1 1 calc R U . . .
H58B H 0.426816 0.238331 0.451628 0.064 Uiso 1 1 calc R U . . .
C59 C 0.4533(4) 0.2865(3) 0.4275(4) 0.047(3) Uani 1 1 d . . . . .
H59A H 0.445467 0.296330 0.459019 0.057 Uiso 1 1 calc R U . . .
H59B H 0.428495 0.294918 0.404893 0.057 Uiso 1 1 calc R U . . .
C60 C 0.5014(4) 0.3011(3) 0.4125(4) 0.052(3) Uani 1 1 d . . . . .
H60A H 0.525230 0.295485 0.437504 0.062 Uiso 1 1 calc R U . . .
H60B H 0.511215 0.288504 0.383408 0.062 Uiso 1 1 calc R U . . .
C61 C 0.6431(3) 0.2444(3) 0.4342(4) 0.043(3) Uani 1 1 d . . . . .
H61A H 0.651948 0.226965 0.409295 0.052 Uiso 1 1 calc R U . . .
H61B H 0.661135 0.238380 0.463461 0.052 Uiso 1 1 calc R U . . .
C62 C 0.6539(4) 0.2823(3) 0.4188(4) 0.054(3) Uani 1 1 d . . . . .
H62A H 0.688205 0.283989 0.411471 0.065 Uiso 1 1 calc R U . . .
H62B H 0.635814 0.287303 0.389238 0.065 Uiso 1 1 calc R U . . .
C63 C 0.6422(4) 0.3105(4) 0.4538(4) 0.065(4) Uani 1 1 d . . . . .
H63A H 0.667346 0.310527 0.478593 0.078 Uiso 1 1 calc R U . . .
H63B H 0.611868 0.303936 0.469007 0.078 Uiso 1 1 calc R U . . .
C64 C 0.6376(4) 0.3477(3) 0.4349(4) 0.054(3) Uani 1 1 d . . . . .
H64A H 0.612130 0.348200 0.410428 0.064 Uiso 1 1 calc R U . . .
H64B H 0.628024 0.364068 0.460777 0.064 Uiso 1 1 calc R U . . .
C65 C 0.4705(4) 0.2305(3) 0.5668(4) 0.054(3) Uani 1 1 d . . . . .
H65A H 0.464864 0.204203 0.567931 0.065 Uiso 1 1 calc R U . . .
H65B H 0.483496 0.236581 0.535439 0.065 Uiso 1 1 calc R U . . .
C66 C 0.4246(4) 0.2501(3) 0.5739(4) 0.054(3) Uani 1 1 d . . . . .
H66A H 0.411307 0.242299 0.604484 0.065 Uiso 1 1 calc R U . . .
H66B H 0.401976 0.242404 0.548799 0.065 Uiso 1 1 calc R U . . .
C67 C 0.4270(4) 0.2911(3) 0.5737(4) 0.058(3) Uani 1 1 d . . . . .
H67A H 0.395332 0.300865 0.564606 0.069 Uiso 1 1 calc R U . . .
H67B H 0.450168 0.299042 0.549751 0.069 Uiso 1 1 calc R U . . .
C68 C 0.4417(4) 0.3062(3) 0.6221(4) 0.057(3) Uani 1 1 d . . . . .
H68A H 0.416162 0.301237 0.645017 0.068 Uiso 1 1 calc R U . . .
H68B H 0.470946 0.293773 0.633216 0.068 Uiso 1 1 calc R U . . .
C69 C 0.4285(4) 0.2582(3) 0.7663(3) 0.043(3) Uani 1 1 d . . . . .
H69A H 0.453733 0.240775 0.775468 0.051 Uiso 1 1 calc R U . . .
H69B H 0.399355 0.252392 0.784220 0.051 Uiso 1 1 calc R U . . .
C70 C 0.4444(4) 0.2960(3) 0.7768(3) 0.050(3) Uani 1 1 d . . . . .
H70A H 0.473235 0.301242 0.758136 0.060 Uiso 1 1 calc R U . . .
H70B H 0.453403 0.297673 0.810650 0.060 Uiso 1 1 calc R U . . .
C71 C 0.4072(4) 0.3240(3) 0.7659(4) 0.056(3) Uani 1 1 d . . . . .
H71A H 0.381839 0.322567 0.789817 0.067 Uiso 1 1 calc R U . . .
H71B H 0.392592 0.318706 0.734677 0.067 Uiso 1 1 calc R U . . .
C72 C 0.4272(4) 0.3623(3) 0.7653(3) 0.055(3) Uani 1 1 d . . . . .
H72A H 0.451940 0.363994 0.740751 0.066 Uiso 1 1 calc R U . . .
H72B H 0.401339 0.379303 0.756810 0.066 Uiso 1 1 calc R U . . .
C73 C 0.2898(4) 0.2426(3) 0.5980(4) 0.048(3) Uani 1 1 d . . . . .
H73A H 0.290388 0.216154 0.593442 0.058 Uiso 1 1 calc R U . . .
H73B H 0.321342 0.250123 0.610611 0.058 Uiso 1 1 calc R U . . .
C74 C 0.2805(4) 0.2610(3) 0.5509(3) 0.037(2) Uani 1 1 d . . . . .
H74A H 0.249591 0.252339 0.538015 0.045 Uiso 1 1 calc R U . . .
H74B H 0.305607 0.253734 0.528610 0.045 Uiso 1 1 calc R U . . .
C75 C 0.2791(3) 0.3023(3) 0.5535(3) 0.036(2) Uani 1 1 d . . . . .
H75A H 0.303962 0.310658 0.576116 0.043 Uiso 1 1 calc R U . . .
H75B H 0.286787 0.312310 0.522074 0.043 Uiso 1 1 calc R U . . .
C76 C 0.2309(3) 0.3168(3) 0.5688(3) 0.034(2) Uani 1 1 d . . . . .
H76A H 0.206685 0.311198 0.544245 0.041 Uiso 1 1 calc R U . . .
H76B H 0.221363 0.304715 0.598410 0.041 Uiso 1 1 calc R U . . .
C77 C 0.0917(3) 0.2575(3) 0.5451(3) 0.034(2) Uani 1 1 d . . . . .
H77A H 0.081575 0.239421 0.568680 0.041 Uiso 1 1 calc R U . . .
H77B H 0.073390 0.253517 0.515486 0.041 Uiso 1 1 calc R U . . .
C78 C 0.0835(3) 0.2951(2) 0.5634(3) 0.035(2) Uani 1 1 d . . . . .
H78A H 0.101847 0.298196 0.593221 0.042 Uiso 1 1 calc R U . . .
H78B H 0.049285 0.297788 0.570894 0.042 Uiso 1 1 calc R U . . .
C79 C 0.0974(3) 0.3247(3) 0.5295(3) 0.034(2) Uani 1 1 d . . . . .
H79A H 0.128676 0.318593 0.515723 0.041 Uiso 1 1 calc R U . . .
H79B H 0.073719 0.325518 0.503354 0.041 Uiso 1 1 calc R U . . .
C80 C 0.1007(3) 0.3614(3) 0.5516(3) 0.034(2) Uani 1 1 d . . . . .
H80A H 0.124967 0.360925 0.577277 0.041 Uiso 1 1 calc R U . . .
H80B H 0.111298 0.378950 0.527566 0.041 Uiso 1 1 calc R U . . .
C81 C 0.2593(4) 0.2369(3) 0.4186(4) 0.053(3) Uani 1 1 d . . . . .
H81A H 0.263117 0.210518 0.422567 0.064 Uiso 1 1 calc R U . . .
H81B H 0.246528 0.246764 0.448379 0.064 Uiso 1 1 calc R U . . .
C82 C 0.3074(4) 0.2538(3) 0.4088(4) 0.046(3) Uiso 1 1 d . . . . .
H82A H 0.319872 0.243361 0.379187 0.055 Uiso 1 1 calc R U . . .
H82B H 0.329745 0.247019 0.434637 0.055 Uiso 1 1 calc R U . . .
C83 C 0.3074(4) 0.2951(3) 0.4041(3) 0.043(3) Uani 1 1 d . . . . .
H83A H 0.286264 0.305558 0.428241 0.051 Uiso 1 1 calc R U . . .
H83B H 0.340069 0.304314 0.410035 0.051 Uiso 1 1 calc R U . . .
C84 C 0.2906(4) 0.3071(3) 0.3553(3) 0.044(3) Uani 1 1 d . . . . .
H84A H 0.314274 0.299512 0.331565 0.053 Uiso 1 1 calc R U . . .
H84B H 0.260018 0.295031 0.347499 0.053 Uiso 1 1 calc R U . . .
C85 C 0.3122(4) 0.2484(3) 0.2147(3) 0.049(3) Uani 1 1 d . . . . .
H85A H 0.286193 0.231390 0.206537 0.059 Uiso 1 1 calc R U . . .
H85B H 0.340647 0.241799 0.196268 0.059 Uiso 1 1 calc R U . . .
C86 C 0.2977(5) 0.2848(4) 0.2034(4) 0.074(4) Uani 1 1 d . . . . .
H86A H 0.292188 0.286019 0.168816 0.089 Uiso 1 1 calc R U . . .
H86B H 0.266639 0.289127 0.218570 0.089 Uiso 1 1 calc R U . . .
C87 C 0.3286(5) 0.3141(4) 0.2161(4) 0.081(5) Uani 1 1 d . . . . .
H87A H 0.355111 0.314135 0.193332 0.098 Uiso 1 1 calc R U . . .
H87B H 0.342577 0.308372 0.247447 0.098 Uiso 1 1 calc R U . . .
C88 C 0.3097(4) 0.3519(3) 0.2185(3) 0.051(3) Uani 1 1 d . . . . .
H88A H 0.284626 0.353163 0.242778 0.061 Uiso 1 1 calc R U . . .
H88B H 0.335774 0.368372 0.228163 0.061 Uiso 1 1 calc R U . . .
C89 C 0.5036(3) 0.3548(3) 0.3606(4) 0.044(3) Uani 1 1 d . . . . .
C90 C 0.5029(4) 0.3663(3) 0.4388(4) 0.055(3) Uani 1 1 d . . . . .
H90 H 0.501911 0.362523 0.471973 0.066 Uiso 1 1 calc R U . . .
C91 C 0.5051(4) 0.3979(3) 0.4168(4) 0.055(3) Uiso 1 1 d . . . . .
H91 H 0.505981 0.421089 0.431132 0.066 Uiso 1 1 calc R U . . .
C92 C 0.7167(4) 0.3788(3) 0.4386(4) 0.042(3) Uani 1 1 d . . . . .
C93 C 0.6965(4) 0.3551(3) 0.3682(3) 0.046(3) Uani 1 1 d . . . . .
H93 H 0.679132 0.342805 0.344103 0.055 Uiso 1 1 calc R U . . .
C94 C 0.7400(4) 0.3706(3) 0.3646(3) 0.045(3) Uani 1 1 d . . . . .
H94 H 0.759119 0.371200 0.337115 0.054 Uiso 1 1 calc R U . . .
C96 C 0.4159(5) 0.3708(4) 0.6183(5) 0.077(4) Uani 1 1 d . . . . .
H96 H 0.382462 0.366916 0.617561 0.092 Uiso 1 1 calc R U . . .
C97 C 0.4381(6) 0.4026(4) 0.6176(5) 0.082(5) Uani 1 1 d . . . . .
H97 H 0.423542 0.425686 0.616921 0.098 Uiso 1 1 calc R U . . .
C98 C 0.4242(4) 0.3882(3) 0.8457(4) 0.043(3) Uani 1 1 d . . . . .
C99 C 0.5008(4) 0.3821(3) 0.8671(4) 0.064(3) Uani 1 1 d . . . . .
H99 H 0.529509 0.383437 0.885099 0.077 Uiso 1 1 calc R U . . .
C100 C 0.4959(4) 0.3687(3) 0.8232(4) 0.053(3) Uani 1 1 d . . . . .
H100 H 0.520238 0.358462 0.804448 0.063 Uiso 1 1 calc R U . . .
C101 C 0.2324(3) 0.3718(3) 0.6198(3) 0.033(2) Uani 1 1 d . . . . .
C102 C 0.2318(4) 0.3822(3) 0.5415(3) 0.039(3) Uani 1 1 d . . . . .
H102 H 0.231680 0.378249 0.508374 0.047 Uiso 1 1 calc R U . . .
C103 C 0.2317(4) 0.4139(3) 0.5630(3) 0.039(3) Uani 1 1 d . . . . .
H103 H 0.231128 0.436844 0.548176 0.046 Uiso 1 1 calc R U . . .
C104 C 0.0190(3) 0.3870(3) 0.5459(3) 0.031(2) Uani 1 1 d . . . . .
C105 C 0.0418(4) 0.3718(3) 0.6178(3) 0.036(2) Uani 1 1 d . . . . .
H105 H 0.060675 0.362801 0.643283 0.043 Uiso 1 1 calc R U . . .
C106 C -0.0020(3) 0.3851(2) 0.6208(3) 0.032(2) Uani 1 1 d . . . . .
H106 H -0.020103 0.387632 0.648778 0.039 Uiso 1 1 calc R U . . .
C107 C 0.2412(3) 0.3624(3) 0.3520(3) 0.032(2) Uani 1 1 d . . . . .
C108 C 0.3201(4) 0.3718(3) 0.3498(3) 0.040(3) Uani 1 1 d . . . . .
H108 H 0.353392 0.367069 0.349982 0.047 Uiso 1 1 calc R U . . .
C109 C 0.2991(4) 0.4043(3) 0.3467(3) 0.043(3) Uani 1 1 d . . . . .
H109 H 0.314552 0.426992 0.344052 0.052 Uiso 1 1 calc R U . . .
C110 C 0.3158(4) 0.3790(3) 0.1387(3) 0.041(3) Uani 1 1 d . . . . .
C111 C 0.2421(4) 0.3634(3) 0.1609(3) 0.046(3) Uani 1 1 d . . . . .
H111 H 0.216671 0.354080 0.179019 0.055 Uiso 1 1 calc R U . . .
C112 C 0.2389(4) 0.3784(3) 0.1189(4) 0.049(3) Uani 1 1 d . . . . .
H112 H 0.210353 0.382197 0.101271 0.058 Uiso 1 1 calc R U . . .
C113 C 0.5339(3) 0.2706(3) 0.2344(3) 0.040(3) Uani 1 1 d . . . . .
H113 H 0.558778 0.268693 0.257364 0.048 Uiso 1 1 calc R U . . .
C114 C 0.5341(3) 0.2473(3) 0.1963(3) 0.039(3) Uani 1 1 d . . . . .
C115 C 0.4990(4) 0.2513(3) 0.1621(3) 0.053(3) Uani 1 1 d . . . . .
H115 H 0.498306 0.236192 0.134960 0.064 Uiso 1 1 calc R U . . .
C116 C 0.4653(4) 0.2773(4) 0.1682(4) 0.059(3) Uani 1 1 d . . . . .
H116 H 0.441001 0.280576 0.144905 0.070 Uiso 1 1 calc R U . . .
C117 C 0.4663(4) 0.2987(3) 0.2075(4) 0.049(3) Uani 1 1 d . . . . .
H117 H 0.441874 0.316136 0.211516 0.059 Uiso 1 1 calc R U . . .
N2A N 0.7061(5) 0.3885(4) 0.5794(4) 0.048(5) Uani 0.550(8) 1 d G . P A 1
C1A C 0.6623(6) 0.3998(5) 0.5964(6) 0.118(7) Uani 0.550(8) 1 d G . P A 1
H1A H 0.639504 0.410256 0.575481 0.142 Uiso 0.550(8) 1 calc R U P A 1
C2A C 0.6518(7) 0.3958(6) 0.6440(6) 0.118(7) Uani 0.550(8) 1 d G . P A 1
H2A H 0.621902 0.403516 0.655602 0.142 Uiso 0.550(8) 1 calc R U P A 1
C3A C 0.6852(8) 0.3804(5) 0.6746(4) 0.118(7) Uani 0.550(8) 1 d G . P A 1
H3A H 0.678055 0.377706 0.707147 0.142 Uiso 0.550(8) 1 calc R U P A 1
C4A C 0.7290(7) 0.3691(4) 0.6576(4) 0.118(7) Uani 0.550(8) 1 d G . P A 1
C5A C 0.7395(5) 0.3731(4) 0.6101(5) 0.118(7) Uani 0.550(8) 1 d G . P A 1
H5A H 0.769412 0.365377 0.598449 0.142 Uiso 0.550(8) 1 calc R U P A 1
C123 C 0.6200(4) 0.2772(3) 0.6602(4) 0.058(3) Uani 1 1 d . . . . .
C124 C 0.6598(5) 0.2544(4) 0.6600(4) 0.072(4) Uani 1 1 d . . . . .
C125 C 0.6917(4) 0.2552(4) 0.6223(4) 0.075(4) Uani 1 1 d . . . . .
H125 H 0.717516 0.238733 0.621047 0.090 Uiso 1 1 calc R U . . .
C126 C 0.6850(5) 0.2799(5) 0.5879(5) 0.103(6) Uani 1 1 d . . . . .
H126 H 0.707660 0.282849 0.563560 0.123 Uiso 1 1 calc R U . . .
C127 C 0.6458(4) 0.2999(5) 0.5890(5) 0.089(5) Uani 1 1 d . . . . .
H127 H 0.639591 0.315422 0.563014 0.107 Uiso 1 1 calc R U . . .
C128 C 0.2630(5) 0.4076(4) 0.7925(5) 0.066(4) Uani 1 1 d . . . . .
H128 H 0.283864 0.418651 0.770702 0.079 Uiso 1 1 calc R U . . .
C129 C 0.2164(5) 0.4032(4) 0.7800(6) 0.087(5) Uani 1 1 d . . . . .
H129 H 0.205518 0.410595 0.749575 0.104 Uiso 1 1 calc R U . . .
C130 C 0.1861(6) 0.3885(6) 0.8101(6) 0.114(7) Uani 1 1 d . . . . .
H130 H 0.153213 0.386320 0.802266 0.137 Uiso 1 1 calc R U . . .
C131 C 0.2040(5) 0.3760(5) 0.8546(6) 0.107(6) Uani 1 1 d . . . . .
C132 C 0.2512(4) 0.3821(5) 0.8652(5) 0.094(6) Uani 1 1 d . . . . .
H132 H 0.263185 0.375395 0.895494 0.113 Uiso 1 1 calc R U . . .
C133 C 0.2005(3) 0.2884(2) 0.7474(3) 0.029(2) Uani 1 1 d . . . . .
H133 H 0.175337 0.286609 0.724818 0.034 Uiso 1 1 calc R U . . .
C134 C 0.2004(3) 0.2659(3) 0.7866(3) 0.033(2) Uani 1 1 d . . . . .
C135 C 0.2365(4) 0.2681(3) 0.8196(3) 0.046(3) Uani 1 1 d . . . . .
H135 H 0.236771 0.252952 0.846645 0.055 Uiso 1 1 calc R U . . .
C136 C 0.2721(4) 0.2930(3) 0.8126(3) 0.055(3) Uani 1 1 d . . . . .
H136 H 0.297613 0.295335 0.834781 0.066 Uiso 1 1 calc R U . . .
C137 C 0.2703(4) 0.3143(3) 0.7731(3) 0.045(3) Uani 1 1 d . . . . .
H137 H 0.295091 0.331374 0.768394 0.054 Uiso 1 1 calc R U . . .
C138 C -0.0092(5) 0.3713(4) 0.3758(4) 0.064(4) Uani 1 1 d . . . . .
H138 H -0.037619 0.364034 0.391041 0.076 Uiso 1 1 calc R U . . .
C139 C -0.0038(5) 0.3642(4) 0.3264(5) 0.075(4) Uiso 1 1 d . . . . .
C140 C 0.0389(5) 0.3751(4) 0.3073(5) 0.084(4) Uiso 1 1 d . . . . .
H140 H 0.044252 0.370094 0.274845 0.101 Uiso 1 1 calc R U . . .
C141 C 0.0732(5) 0.3924(4) 0.3315(5) 0.080(4) Uiso 1 1 d . . . . .
H141 H 0.101513 0.400298 0.316670 0.096 Uiso 1 1 calc R U . . .
C142 C 0.0653(4) 0.3984(3) 0.3802(4) 0.061(3) Uiso 1 1 d . . . . .
H142 H 0.089164 0.410095 0.398594 0.073 Uiso 1 1 calc R U . . .
C143 C 0.0870(3) 0.3078(3) 0.3948(3) 0.038(2) Uiso 1 1 d . . . . .
H143 H 0.092020 0.325532 0.418515 0.046 Uiso 1 1 calc R U . . .
C144 C 0.0471(4) 0.2865(3) 0.3970(4) 0.045(3) Uiso 1 1 d . . . . .
H144 H 0.024627 0.289928 0.421447 0.054 Uiso 1 1 calc R U . . .
C145 C 0.0400(4) 0.2605(3) 0.3637(3) 0.046(3) Uiso 1 1 d . . . . .
H145 H 0.012425 0.245619 0.364438 0.055 Uiso 1 1 calc R U . . .
C146 C 0.0734(3) 0.2562(3) 0.3290(3) 0.037(2) Uiso 1 1 d . . . . .
C147 C 0.1117(3) 0.2788(2) 0.3276(3) 0.033(2) Uiso 1 1 d . . . . .
H147 H 0.133791 0.276153 0.302650 0.040 Uiso 1 1 calc R U . . .
C148 C 0.4874(4) 0.3643(3) 0.1115(5) 0.061(3) Uani 1 1 d . . . . .
H148 H 0.472155 0.356172 0.083383 0.073 Uiso 1 1 calc R U . . .
C149 C 0.5359(5) 0.3600(3) 0.1157(6) 0.072(4) Uani 1 1 d . . . . .
C150 C 0.5583(6) 0.3720(4) 0.1568(8) 0.104(6) Uani 1 1 d . . . . .
H150 H 0.591933 0.369933 0.160351 0.124 Uiso 1 1 calc R U . . .
C151 C 0.5313(6) 0.3870(4) 0.1928(7) 0.101(6) Uani 1 1 d . . . . .
H151 H 0.545389 0.394864 0.221709 0.121 Uiso 1 1 calc R U . . .
C152 C 0.4838(5) 0.3897(4) 0.1844(5) 0.070(4) Uani 1 1 d . . . . .
H152 H 0.465091 0.399800 0.208800 0.084 Uiso 1 1 calc R U . . .
C153 C 0.5123(4) 0.4180(3) 0.3332(4) 0.044(3) Uani 1 1 d . . . . .
C154 C 0.5574(4) 0.4334(3) 0.3269(4) 0.057(3) Uani 1 1 d . . . . .
C155 C 0.5620(5) 0.4586(3) 0.2900(4) 0.058(3) Uani 1 1 d . . . . .
H155 H 0.592144 0.469502 0.284826 0.069 Uiso 1 1 calc R U . . .
C156 C 0.5238(5) 0.4677(3) 0.2611(4) 0.060(3) Uani 1 1 d . . . . .
C157 C 0.4793(4) 0.4543(3) 0.2708(4) 0.058(3) Uani 1 1 d . . . . .
H157 H 0.452574 0.462461 0.252843 0.070 Uiso 1 1 calc R U . . .
C158 C 0.4726(4) 0.4290(3) 0.3061(4) 0.052(3) Uani 1 1 d . . . . .
C159 C 0.5999(4) 0.4216(3) 0.3569(5) 0.072(4) Uani 1 1 d . . . . .
H15A H 0.606656 0.396120 0.350985 0.108 Uiso 1 1 calc R U . . .
H15B H 0.592671 0.425041 0.390408 0.108 Uiso 1 1 calc R U . . .
H15C H 0.627831 0.436118 0.348722 0.108 Uiso 1 1 calc R U . . .
C160 C 0.5310(5) 0.4927(3) 0.2198(5) 0.082(4) Uani 1 1 d . . . . .
H16A H 0.500539 0.503885 0.210948 0.123 Uiso 1 1 calc R U . . .
H16B H 0.543230 0.479011 0.192922 0.123 Uiso 1 1 calc R U . . .
H16C H 0.553968 0.511515 0.228644 0.123 Uiso 1 1 calc R U . . .
C161 C 0.4218(4) 0.4144(3) 0.3142(4) 0.064(4) Uani 1 1 d . . . . .
H16D H 0.414507 0.415401 0.347935 0.096 Uiso 1 1 calc R U . . .
H16E H 0.419830 0.389372 0.303228 0.096 Uiso 1 1 calc R U . . .
H16F H 0.398696 0.429121 0.296499 0.096 Uiso 1 1 calc R U . . .
C162 C 0.7948(3) 0.4056(3) 0.4152(3) 0.033(2) Uani 1 1 d . . . . .
C163 C 0.7931(4) 0.4424(3) 0.4062(4) 0.050(3) Uani 1 1 d . . . . .
C164 C 0.8347(4) 0.4621(3) 0.4103(4) 0.062(3) Uani 1 1 d . . . . .
H164 H 0.834388 0.487076 0.403100 0.074 Uiso 1 1 calc R U . . .
C165 C 0.8774(4) 0.4457(3) 0.4249(4) 0.054(3) Uani 1 1 d . . . . .
C166 C 0.8774(4) 0.4094(3) 0.4326(3) 0.048(3) Uani 1 1 d . . . . .
H166 H 0.906470 0.398092 0.441689 0.058 Uiso 1 1 calc R U . . .
C167 C 0.8367(4) 0.3883(3) 0.4277(4) 0.044(3) Uani 1 1 d . . . . .
C168 C 0.7472(4) 0.4606(4) 0.3895(6) 0.087(5) Uani 1 1 d . . . . .
H16G H 0.734488 0.447882 0.361693 0.130 Uiso 1 1 calc R U . . .
H16H H 0.753779 0.485723 0.381142 0.130 Uiso 1 1 calc R U . . .
H16I H 0.723671 0.459866 0.414811 0.130 Uiso 1 1 calc R U . . .
C169 C 0.9228(4) 0.4679(4) 0.4291(4) 0.071(4) Uani 1 1 d . . . . .
H16J H 0.949315 0.452315 0.438900 0.106 Uiso 1 1 calc R U . . .
H16K H 0.918495 0.486990 0.452580 0.106 Uiso 1 1 calc R U . . .
H16L H 0.929967 0.478789 0.398382 0.106 Uiso 1 1 calc R U . . .
C170 C 0.8391(5) 0.3489(3) 0.4336(7) 0.117(7) Uani 1 1 d . . . . .
H17A H 0.812056 0.340780 0.452434 0.176 Uiso 1 1 calc R U . . .
H17B H 0.868954 0.342427 0.449698 0.176 Uiso 1 1 calc R U . . .
H17C H 0.837783 0.337332 0.402469 0.176 Uiso 1 1 calc R U . . .
C171 C 0.5216(5) 0.4239(4) 0.6197(5) 0.074(4) Uani 1 1 d . . . . .
C172 C 0.5310(7) 0.4427(4) 0.6624(5) 0.096(6) Uani 1 1 d . . . . .
C173 C 0.5634(9) 0.4697(5) 0.6629(6) 0.142(9) Uani 1 1 d . . . . .
H173 H 0.569463 0.482119 0.691719 0.171 Uiso 1 1 calc R U . . .
C174 C 0.5883(8) 0.4801(4) 0.6225(7) 0.137(8) Uani 1 1 d . . . . .
C175 C 0.5770(6) 0.4617(4) 0.5810(5) 0.093(5) Uani 1 1 d . . . . .
H175 H 0.592184 0.469088 0.552752 0.112 Uiso 1 1 calc R U . . .
C176 C 0.5451(5) 0.4334(4) 0.5782(5) 0.076(4) Uani 1 1 d . . . . .
C177 C 0.5038(7) 0.4323(4) 0.7077(5) 0.119(7) Uani 1 1 d . . . . .
H17D H 0.510881 0.407196 0.715949 0.179 Uiso 1 1 calc R U . . .
H17E H 0.469439 0.435009 0.702073 0.179 Uiso 1 1 calc R U . . .
H17F H 0.513784 0.448081 0.733735 0.179 Uiso 1 1 calc R U . . .
C178 C 0.6235(10) 0.5106(5) 0.6232(8) 0.226(16) Uani 1 1 d . . . . .
H17G H 0.652150 0.503531 0.606153 0.340 Uiso 1 1 calc R U . . .
H17H H 0.632004 0.516482 0.656018 0.340 Uiso 1 1 calc R U . . .
H17I H 0.609157 0.531816 0.608015 0.340 Uiso 1 1 calc R U . . .
C179 C 0.5334(5) 0.4165(4) 0.5315(4) 0.089(5) Uani 1 1 d . . . . .
H17J H 0.549284 0.429873 0.506345 0.133 Uiso 1 1 calc R U . . .
H17K H 0.498834 0.417131 0.526195 0.133 Uiso 1 1 calc R U . . .
H17L H 0.544406 0.391454 0.531512 0.133 Uiso 1 1 calc R U . . .
C180 C 0.4475(3) 0.4111(3) 0.9269(3) 0.042(3) Uani 1 1 d . . . . .
C181 C 0.4413(4) 0.3895(3) 0.9657(4) 0.052(3) Uani 1 1 d . . . . .
C182 C 0.4327(4) 0.4070(4) 1.0088(4) 0.060(3) Uani 1 1 d . . . . .
H182 H 0.425479 0.392896 1.035809 0.072 Uiso 1 1 calc R U . . .
C183 C 0.4344(4) 0.4437(4) 1.0133(4) 0.056(3) Uani 1 1 d . . . . .
C184 C 0.4426(4) 0.4641(3) 0.9738(4) 0.058(3) Uani 1 1 d . . . . .
H184 H 0.444162 0.489600 0.976524 0.070 Uiso 1 1 calc R U . . .
C185 C 0.4487(4) 0.4480(3) 0.9293(4) 0.048(3) Uani 1 1 d . . . . .
C186 C 0.4441(5) 0.3489(3) 0.9646(4) 0.073(4) Uani 1 1 d . . . . .
H18A H 0.424013 0.338944 0.989528 0.110 Uiso 1 1 calc R U . . .
H18B H 0.477164 0.341322 0.969845 0.110 Uiso 1 1 calc R U . . .
H18C H 0.432832 0.340202 0.933795 0.110 Uiso 1 1 calc R U . . .
C187 C 0.4282(5) 0.4618(4) 1.0610(4) 0.084(5) Uani 1 1 d . . . . .
H18D H 0.401910 0.450293 1.077783 0.126 Uiso 1 1 calc R U . . .
H18E H 0.421156 0.487382 1.056363 0.126 Uiso 1 1 calc R U . . .
H18F H 0.457693 0.459253 1.079692 0.126 Uiso 1 1 calc R U . . .
C188 C 0.4575(4) 0.4709(3) 0.8859(4) 0.062(3) Uani 1 1 d . . . . .
H18G H 0.431953 0.466888 0.862674 0.092 Uiso 1 1 calc R U . . .
H18H H 0.488181 0.464199 0.872155 0.092 Uiso 1 1 calc R U . . .
H18I H 0.458245 0.496409 0.894901 0.092 Uiso 1 1 calc R U . . .
C189 C 0.2314(4) 0.4352(3) 0.6475(3) 0.040(3) Uani 1 1 d . . . . .
C190 C 0.1868(4) 0.4504(3) 0.6579(4) 0.046(3) Uani 1 1 d . . . . .
C191 C 0.1866(5) 0.4761(3) 0.6932(5) 0.069(4) Uani 1 1 d . . . . .
H191 H 0.157105 0.486841 0.701387 0.082 Uiso 1 1 calc R U . . .
C192 C 0.2272(5) 0.4868(3) 0.7172(5) 0.067(4) Uani 1 1 d . . . . .
C193 C 0.2697(4) 0.4718(3) 0.7041(4) 0.057(3) Uani 1 1 d . . . . .
H193 H 0.298000 0.479600 0.719829 0.068 Uiso 1 1 calc R U . . .
C194 C 0.2737(4) 0.4459(3) 0.6692(4) 0.039(3) Uani 1 1 d . . . . .
C195 C 0.1419(4) 0.4398(3) 0.6319(4) 0.043(3) Uani 1 1 d . . . . .
H19A H 0.147046 0.441508 0.597765 0.064 Uiso 1 1 calc R U . . .
H19B H 0.115993 0.456117 0.640798 0.064 Uiso 1 1 calc R U . . .
H19C H 0.133323 0.415036 0.640118 0.064 Uiso 1 1 calc R U . . .
C196 C 0.2257(6) 0.5139(4) 0.7567(6) 0.118(7) Uani 1 1 d . . . . .
H19D H 0.248196 0.506791 0.781734 0.177 Uiso 1 1 calc R U . . .
H19E H 0.193447 0.514985 0.769432 0.177 Uiso 1 1 calc R U . . .
H19F H 0.234621 0.537728 0.744561 0.177 Uiso 1 1 calc R U . . .
C197 C 0.3210(4) 0.4311(3) 0.6549(4) 0.054(3) Uani 1 1 d . . . . .
H19G H 0.322147 0.405220 0.661622 0.081 Uiso 1 1 calc R U . . .
H19H H 0.346460 0.443357 0.672670 0.081 Uiso 1 1 calc R U . . .
H19I H 0.325505 0.435064 0.620984 0.081 Uiso 1 1 calc R U . . .
C198 C -0.0607(3) 0.4124(3) 0.5643(3) 0.029(2) Uani 1 1 d . . . . .
C199 C -0.1030(4) 0.3921(3) 0.5625(3) 0.040(3) Uani 1 1 d . . . . .
C200 C 0.5378(4) 0.2148(3) 0.6147(3) 0.044(3) Uani 1 1 d . . . . .
C201 C -0.1461(4) 0.4467(4) 0.5447(4) 0.059(3) Uani 1 1 d . . . . .
C202 C -0.1036(4) 0.4663(3) 0.5478(4) 0.053(3) Uani 1 1 d . . . . .
H202 H -0.103944 0.491667 0.543060 0.064 Uiso 1 1 calc R U . . .
C203 C -0.0609(3) 0.4488(3) 0.5579(3) 0.034(2) Uani 1 1 d . . . . .
C204 C -0.1040(4) 0.3519(3) 0.5730(4) 0.062(3) Uani 1 1 d . . . . .
H20A H -0.075722 0.340424 0.559608 0.093 Uiso 1 1 calc R U . . .
H20B H -0.132755 0.341205 0.558829 0.093 Uiso 1 1 calc R U . . .
H20C H -0.104177 0.348093 0.607243 0.093 Uiso 1 1 calc R U . . .
C205 C -0.1936(5) 0.4650(4) 0.5336(5) 0.096(5) Uani 1 1 d . . . . .
H20D H -0.217258 0.446717 0.524670 0.144 Uiso 1 1 calc R U . . .
H20E H -0.189559 0.481958 0.507429 0.144 Uiso 1 1 calc R U . . .
H20F H -0.204498 0.478027 0.561579 0.144 Uiso 1 1 calc R U . . .
C206 C -0.0165(4) 0.4710(3) 0.5634(4) 0.049(3) Uani 1 1 d . . . . .
H20G H -0.004560 0.469070 0.595931 0.074 Uiso 1 1 calc R U . . .
H20H H -0.023743 0.496204 0.556097 0.074 Uiso 1 1 calc R U . . .
H20I H 0.007737 0.462063 0.541633 0.074 Uiso 1 1 calc R U . . .
C207 C 0.2147(4) 0.4256(3) 0.3422(3) 0.042(3) Uani 1 1 d . . . . .
C208 C 0.2051(4) 0.4391(3) 0.2967(3) 0.047(3) Uani 1 1 d . . . . .
C209 C 0.1683(4) 0.4640(4) 0.2913(4) 0.066(4) Uani 1 1 d . . . . .
H209 H 0.161000 0.473190 0.260702 0.079 Uiso 1 1 calc R U . . .
C210 C 0.1418(5) 0.4757(4) 0.3297(4) 0.082(5) Uani 1 1 d . . . . .
C211 C 0.1543(4) 0.4633(3) 0.3737(4) 0.065(4) Uani 1 1 d . . . . .
H211 H 0.137397 0.472293 0.400032 0.079 Uiso 1 1 calc R U . . .
C212 C 0.1898(4) 0.4387(3) 0.3819(3) 0.046(3) Uani 1 1 d . . . . .
C213 C 0.2331(4) 0.4263(3) 0.2545(3) 0.056(3) Uani 1 1 d . . . . .
H21A H 0.266521 0.433464 0.258276 0.084 Uiso 1 1 calc R U . . .
H21B H 0.219836 0.437184 0.225627 0.084 Uiso 1 1 calc R U . . .
H21C H 0.230964 0.400019 0.252226 0.084 Uiso 1 1 calc R U . . .
C214 C 0.1004(6) 0.5023(5) 0.3231(6) 0.144(9) Uani 1 1 d . . . . .
H21D H 0.076882 0.498433 0.347890 0.216 Uiso 1 1 calc R U . . .
H21E H 0.085378 0.498487 0.292081 0.216 Uiso 1 1 calc R U . . .
H21F H 0.112567 0.527041 0.325083 0.216 Uiso 1 1 calc R U . . .
C215 C 0.2030(4) 0.4267(3) 0.4310(3) 0.054(3) Uani 1 1 d . . . . .
H21G H 0.182575 0.438921 0.453840 0.082 Uiso 1 1 calc R U . . .
H21H H 0.236395 0.432675 0.437600 0.082 Uiso 1 1 calc R U . . .
H21I H 0.198507 0.400551 0.433605 0.082 Uiso 1 1 calc R U . . .
C216 C 0.2935(4) 0.4091(3) 0.0630(3) 0.043(3) Uani 1 1 d . . . . .
C217 C 0.3006(4) 0.3910(3) 0.0202(3) 0.048(3) Uani 1 1 d . . . . .
C218 C 0.3096(4) 0.4125(4) -0.0197(4) 0.052(3) Uani 1 1 d . . . . .
H218 H 0.314623 0.400868 -0.049137 0.063 Uiso 1 1 calc R U . . .
C219 C 0.3115(5) 0.4486(4) -0.0183(4) 0.077(4) Uani 1 1 d . . . . .
C220 C 0.3040(5) 0.4655(4) 0.0241(5) 0.085(5) Uani 1 1 d . . . . .
H220 H 0.305180 0.491064 0.025315 0.102 Uiso 1 1 calc R U . . .
C221 C 0.2946(5) 0.4460(4) 0.0664(4) 0.070(4) Uani 1 1 d . . . . .
C222 C 0.2943(5) 0.3512(3) 0.0146(4) 0.062(3) Uani 1 1 d . . . . .
H22A H 0.304598 0.338997 0.043687 0.092 Uiso 1 1 calc R U . . .
H22B H 0.313601 0.342663 -0.011832 0.092 Uiso 1 1 calc R U . . .
H22C H 0.260662 0.345740 0.008232 0.092 Uiso 1 1 calc R U . . .
C223 C 0.3207(5) 0.4707(4) -0.0624(5) 0.102(6) Uani 1 1 d . . . . .
H22D H 0.350466 0.462783 -0.076869 0.153 Uiso 1 1 calc R U . . .
H22E H 0.323294 0.496265 -0.053844 0.153 Uiso 1 1 calc R U . . .
H22F H 0.294260 0.467493 -0.084922 0.153 Uiso 1 1 calc R U . . .
C224 C 0.2857(7) 0.4658(4) 0.1120(4) 0.117(7) Uani 1 1 d . . . . .
H22G H 0.283432 0.491678 0.105695 0.175 Uiso 1 1 calc R U . . .
H22H H 0.311987 0.461159 0.134205 0.175 Uiso 1 1 calc R U . . .
H22I H 0.255741 0.457289 0.125642 0.175 Uiso 1 1 calc R U . . .
C225 C 0.5520(9) 0.0970(7) 0.2386(8) 0.181(4) Uani 1 1 d . . . . .
H22J H 0.583877 0.106085 0.248226 0.218 Uiso 1 1 calc R U . B 1
H22K H 0.556243 0.080396 0.211563 0.218 Uiso 1 1 calc R U . B 1
C20A C 0.4033(10) 0.1118(7) 0.5966(11) 0.071(4) Uani 0.479(7) 1 d . . P C 1
C228 C 0.1798(5) 0.1179(4) 0.7498(5) 0.0780(16) Uani 1 1 d . . . . .
H22L H 0.148540 0.129445 0.743413 0.094 Uiso 1 1 calc R U . . .
H22M H 0.176123 0.102402 0.778018 0.094 Uiso 1 1 calc R U . . .
C229 C 0.2183(6) 0.0967(4) 0.4959(6) 0.115(2) Uani 1 1 d . . . . .
H22N H 0.238658 0.075194 0.500897 0.138 Uiso 1 1 calc R U . D 1
H22O H 0.228816 0.108508 0.466451 0.138 Uiso 1 1 calc R U . D 1
C230 C 0.1123(10) 0.1086(6) 0.2953(11) 0.221(5) Uani 1 1 d . . . . .
H23A H 0.123273 0.124003 0.268997 0.266 Uiso 1 1 calc R U . E 1
H23B H 0.080594 0.098953 0.286274 0.266 Uiso 1 1 calc R U . E 1
C231 C 0.3076(12) 0.0972(7) 0.3600(13) 0.265(7) Uani 1 1 d . . . . .
H23C H 0.284907 0.091782 0.333891 0.317 Uiso 1 1 calc R U . F 1
H23D H 0.290579 0.109921 0.385532 0.317 Uiso 1 1 calc R U . F 1
C232 C 0.1685(8) 0.0846(5) 0.4891(7) 0.115(2) Uani 1 1 d . . . G 1
C233 C 0.1547(7) 0.0773(4) 0.4417(7) 0.115(2) Uani 1 1 d . . . G 1
H233 H 0.176070 0.079212 0.415988 0.138 Uiso 1 1 calc R U . G 1
C234 C 0.1062(7) 0.0669(4) 0.4358(7) 0.115(2) Uani 1 1 d . . . G 1
H234 H 0.094454 0.060396 0.405413 0.138 Uiso 1 1 calc R U . G 1
C235 C 0.0749(7) 0.0661(4) 0.4757(7) 0.115(2) Uani 1 1 d . . . G 1
H235 H 0.041889 0.062296 0.469755 0.138 Uiso 1 1 calc R U . G 1
C236 C 0.0885(7) 0.0701(4) 0.5185(7) 0.115(2) Uani 1 1 d . . . G 1
H236 H 0.067013 0.066980 0.543812 0.138 Uiso 1 1 calc R U . G 1
C237 C 0.1389(7) 0.0799(4) 0.5272(7) 0.115(2) Uani 1 1 d . . . G 1
H237 H 0.150709 0.083015 0.558560 0.138 Uiso 1 1 calc R U . G 1
C238 C 0.6210(7) 0.1056(5) 0.6811(5) 0.120(2) Uani 1 1 d . . . . .
H23E H 0.613327 0.115293 0.712675 0.144 Uiso 1 1 calc R U . . .
H23F H 0.647841 0.088476 0.684739 0.144 Uiso 1 1 calc R U . . .
C239 C 0.5789(7) 0.0866(5) 0.6611(6) 0.120(2) Uani 1 1 d . . . . .
C240 C 0.5675(7) 0.0863(5) 0.6142(5) 0.120(2) Uani 1 1 d . . . . .
H240 H 0.587142 0.099837 0.593537 0.144 Uiso 1 1 calc R U . . .
C241 C 0.5300(7) 0.0681(5) 0.5947(6) 0.120(2) Uani 1 1 d . . . . .
H241 H 0.523502 0.068667 0.561705 0.144 Uiso 1 1 calc R U . . .
C242 C 0.5034(7) 0.0499(5) 0.6239(5) 0.120(2) Uani 1 1 d . . . . .
H242 H 0.478631 0.035532 0.610478 0.144 Uiso 1 1 calc R U . . .
C243 C 0.5083(7) 0.0497(5) 0.6727(5) 0.120(2) Uani 1 1 d . . . . .
H243 H 0.486575 0.037590 0.692810 0.144 Uiso 1 1 calc R U . . .
C244 C 0.5495(7) 0.0696(5) 0.6907(6) 0.120(2) Uani 1 1 d . . . . .
H244 H 0.555534 0.070495 0.723789 0.144 Uiso 1 1 calc R U . . .
C245 C 0.1917(5) 0.0945(4) 0.7088(5) 0.0780(16) Uani 1 1 d . . . . .
C246 C 0.2337(5) 0.0979(4) 0.6855(5) 0.0780(16) Uani 1 1 d . . . . .
H246 H 0.255162 0.116155 0.695726 0.094 Uiso 1 1 calc R U . . .
C247 C 0.2473(5) 0.0765(4) 0.6477(5) 0.0780(16) Uani 1 1 d . . . . .
H247 H 0.277576 0.079306 0.633512 0.094 Uiso 1 1 calc R U . . .
C248 C 0.2169(5) 0.0522(4) 0.6323(5) 0.0780(16) Uani 1 1 d . . . . .
H248 H 0.224264 0.039199 0.604326 0.094 Uiso 1 1 calc R U . . .
C249 C 0.1764(5) 0.0450(4) 0.6541(5) 0.0780(16) Uani 1 1 d . . . . .
H249 H 0.157420 0.025229 0.643829 0.094 Uiso 1 1 calc R U . . .
C250 C 0.1610(5) 0.0667(4) 0.6930(5) 0.0780(16) Uani 1 1 d . . . . .
H250 H 0.131118 0.062615 0.707550 0.094 Uiso 1 1 calc R U . . .
C251 C 0.3338(7) 0.0604(4) 0.3797(8) 0.265(7) Uani 1 1 d G . . H 1
C252 C 0.3262(7) 0.0526(4) 0.4271(7) 0.265(7) Uani 1 1 d G . . H 1
H252 H 0.316234 0.071159 0.447947 0.317 Uiso 1 1 calc R U . H 1
C253 C 0.3332(7) 0.0179(5) 0.4440(6) 0.265(7) Uani 1 1 d G . . H 1
H253 H 0.328044 0.012576 0.476339 0.317 Uiso 1 1 calc R U . H 1
C254 C 0.3479(7) -0.0092(4) 0.4135(8) 0.265(7) Uani 1 1 d G . . H 1
H254 H 0.352660 -0.033016 0.424984 0.317 Uiso 1 1 calc R U . H 1
C255 C 0.3555(7) -0.0015(4) 0.3661(7) 0.265(7) Uani 1 1 d G . . H 1
H255 H 0.365466 -0.020026 0.345237 0.317 Uiso 1 1 calc R U . H 1
C256 C 0.3485(7) 0.0333(5) 0.3492(6) 0.265(7) Uani 1 1 d G . . H 1
H256 H 0.353656 0.038557 0.316844 0.317 Uiso 1 1 calc R U . H 1
C257 C 0.5309(6) 0.0777(4) 0.2776(5) 0.181(4) Uani 1 1 d G . . I 1
C258 C 0.5588(4) 0.0620(5) 0.3129(6) 0.181(4) Uani 1 1 d G . . I 1
H258 H 0.592508 0.063666 0.311730 0.218 Uiso 1 1 calc R U . I 1
C259 C 0.5372(6) 0.0439(4) 0.3500(5) 0.181(4) Uani 1 1 d G . . I 1
H259 H 0.556285 0.033126 0.374103 0.218 Uiso 1 1 calc R U . I 1
C260 C 0.4879(6) 0.0414(4) 0.3517(5) 0.181(4) Uani 1 1 d G . . I 1
H260 H 0.473147 0.029007 0.377021 0.218 Uiso 1 1 calc R U . I 1
C261 C 0.4600(4) 0.0571(5) 0.3164(6) 0.181(4) Uani 1 1 d G . . I 1
H261 H 0.426232 0.055427 0.317564 0.218 Uiso 1 1 calc R U . I 1
C262 C 0.4815(6) 0.0752(4) 0.2793(5) 0.181(4) Uani 1 1 d G . . I 1
H262 H 0.462454 0.085967 0.255190 0.218 Uiso 1 1 calc R U . I 1
C263 C 0.1467(7) 0.0772(4) 0.3007(7) 0.221(5) Uani 1 1 d G . . J 1
C264 C 0.1329(5) 0.0432(5) 0.2851(7) 0.221(5) Uani 1 1 d G . . J 1
H264 H 0.100340 0.038387 0.278007 0.266 Uiso 1 1 calc R U . J 1
C265 C 0.1668(8) 0.0162(3) 0.2798(7) 0.221(5) Uani 1 1 d G . . J 1
H265 H 0.157336 -0.007078 0.269169 0.266 Uiso 1 1 calc R U . J 1
C266 C 0.2144(7) 0.0231(4) 0.2902(7) 0.221(5) Uani 1 1 d G . . J 1
H266 H 0.237572 0.004682 0.286577 0.266 Uiso 1 1 calc R U . J 1
C267 C 0.2282(5) 0.0571(5) 0.3058(7) 0.221(5) Uani 1 1 d G . . J 1
H267 H 0.260811 0.061907 0.312822 0.266 Uiso 1 1 calc R U . J 1
C268 C 0.1944(8) 0.0841(3) 0.3110(7) 0.221(5) Uani 1 1 d G . . J 1
H268 H 0.203816 0.107373 0.321660 0.266 Uiso 1 1 calc R U . J 1
C21A C 0.3855(7) 0.1325(5) 0.5530(6) 0.071(4) Uani 0.479(7) 1 d G . P C 1
C22A C 0.4205(6) 0.1368(6) 0.5190(8) 0.071(4) Uani 0.479(7) 1 d G . P C 1
C23A C 0.4100(6) 0.1549(6) 0.4772(7) 0.071(4) Uani 0.479(7) 1 d G . P C 1
C24A C 0.3646(7) 0.1687(6) 0.4693(6) 0.071(4) Uani 0.479(7) 1 d G . P C 1
C25A C 0.3296(5) 0.1644(6) 0.5032(8) 0.071(4) Uani 0.479(7) 1 d G . P C 1
C26A C 0.3401(6) 0.1463(5) 0.5450(7) 0.071(4) Uani 0.479(7) 1 d G . P C 1
C277 C 0.0681(10) 0.5502(7) 0.7085(10) 0.189(11) Uiso 1 1 d . . . . .
H27A H 0.082904 0.555361 0.677631 0.226 Uiso 1 1 calc R U . . .
H27B H 0.046322 0.570278 0.715933 0.226 Uiso 1 1 calc R U . . .
C278 C 0.0382(8) 0.5138(6) 0.7044(8) 0.168(9) Uiso 1 1 d . . . . .
H27C H 0.060077 0.493292 0.702575 0.252 Uiso 1 1 calc R U . . .
H27D H 0.018103 0.514611 0.675936 0.252 Uiso 1 1 calc R U . . .
H27E H 0.018112 0.511250 0.732300 0.252 Uiso 1 1 calc R U . . .
C279 C 0.1298(13) 0.5883(10) 0.7522(13) 0.278(18) Uiso 1 1 d . . . . .
H27F H 0.107423 0.607589 0.761424 0.334 Uiso 1 1 calc R U . . .
H27G H 0.153058 0.584374 0.778332 0.334 Uiso 1 1 calc R U . . .
C280 C 0.1504(8) 0.5961(6) 0.7151(8) 0.165(9) Uiso 1 1 d . . . . .
H28C H 0.179276 0.581392 0.712310 0.248 Uiso 1 1 calc R U . . .
H28D H 0.159124 0.621646 0.715616 0.248 Uiso 1 1 calc R U . . .
H28E H 0.129138 0.591351 0.688152 0.248 Uiso 1 1 calc R U . . .
C304 C 0.636(2) 0.0878(18) 0.488(2) 0.39(4) Uiso 1 1 d . . . . .
C801 C 0.6649(15) 0.0905(11) 0.5039(14) 0.237(17) Uiso 1 1 d . . . . .
C300 C 0.8536(16) 0.2598(11) 0.3917(14) 0.31(2) Uiso 1 1 d . . . K 1
C301 C 0.9087(13) 0.2548(9) 0.4028(11) 0.229(13) Uiso 1 1 d . . . K 1
O900 O 0.7783(13) 0.2412(10) 0.5108(15) 0.43(2) Uiso 1 1 d . . . . .
C303 C 0.9568(9) 0.2446(7) 0.5292(9) 0.169(9) Uiso 1 1 d . . . L 1
C900 C 0.3618(7) 0.4149(6) 0.4936(7) 0.131(7) Uiso 1 1 d . . . . .
H90X H 0.337107 0.413739 0.518265 0.157 Uiso 1 1 calc R U . . .
H90Y H 0.347260 0.426464 0.465440 0.157 Uiso 1 1 calc R U . . .
C901 C 0.3742(7) 0.3820(6) 0.4825(7) 0.149(8) Uiso 1 1 d . . . . .
H90A H 0.402089 0.382721 0.462066 0.223 Uiso 1 1 calc R U . . .
H90B H 0.347677 0.370207 0.465793 0.223 Uiso 1 1 calc R U . . .
H90C H 0.381921 0.368537 0.511345 0.223 Uiso 1 1 calc R U . . .
C902 C 0.3916(8) 0.4706(6) 0.5258(8) 0.154(8) Uiso 1 1 d . . . . .
H90U H 0.367583 0.468905 0.551106 0.185 Uiso 1 1 calc R U . . .
H90V H 0.376687 0.484188 0.499434 0.185 Uiso 1 1 calc R U . . .
C903 C 0.4319(6) 0.4925(5) 0.5443(6) 0.125(6) Uiso 1 1 d . . . . .
H90D H 0.441950 0.483143 0.575281 0.187 Uiso 1 1 calc R U . . .
H90E H 0.421782 0.517612 0.547579 0.187 Uiso 1 1 calc R U . . .
H90F H 0.458604 0.491082 0.522408 0.187 Uiso 1 1 calc R U . . .
C955 C 0.4942(5) 0.3597(3) 0.6202(4) 0.054(3) Uani 1 1 d . . . . .
N1 N 0.5005(3) 0.2958(2) 0.2405(3) 0.042(2) Uiso 1 1 d . . . . .
N3 N 0.6139(3) 0.2996(3) 0.6250(3) 0.056(2) Uiso 1 1 d . . . . .
N4 N 0.2805(4) 0.3969(3) 0.8345(4) 0.068(3) Uani 1 1 d . . . . .
N5 N 0.2349(3) 0.3122(2) 0.7407(3) 0.0345(19) Uiso 1 1 d . . . . .
N6 N 0.0247(3) 0.3878(3) 0.4010(3) 0.053(2) Uiso 1 1 d . . . . .
N7 N 0.1195(3) 0.3044(2) 0.3599(3) 0.037(2) Uiso 1 1 d . . . . .
N8 N 0.4605(3) 0.3794(3) 0.1449(4) 0.055(3) Uani 1 1 d . . . . .
N9 N 0.5021(3) 0.3398(3) 0.4037(3) 0.046(2) Uani 1 1 d . . . . .
N10 N 0.5059(3) 0.3904(3) 0.3683(3) 0.046(2) Uani 1 1 d . . . . .
N11 N 0.6825(3) 0.3609(2) 0.4143(3) 0.040(2) Uani 1 1 d . . . . .
N12 N 0.7514(3) 0.3853(2) 0.4078(2) 0.0323(19) Uani 1 1 d . . . . .
N13 N 0.4505(4) 0.3451(3) 0.6204(3) 0.060(3) Uani 1 1 d . . . . .
N14 N 0.4862(4) 0.3955(3) 0.6182(4) 0.070(3) Uani 1 1 d . . . . .
N15 N 0.4480(3) 0.3730(2) 0.8108(3) 0.048(2) Uani 1 1 d . . . . .
N16 N 0.4560(3) 0.3935(2) 0.8815(3) 0.048(2) Uani 1 1 d . . . . .
N17 N 0.2322(3) 0.3554(2) 0.5765(3) 0.0316(19) Uani 1 1 d . . . . .
N18 N 0.2326(3) 0.4073(2) 0.6110(3) 0.0356(19) Uani 1 1 d . . . . .
N19 N 0.0552(3) 0.3732(2) 0.5708(2) 0.0315(19) Uani 1 1 d . . . . .
N20 N -0.0164(3) 0.3946(2) 0.5756(2) 0.0283(18) Uani 1 1 d . . . . .
N21 N 0.2841(3) 0.3469(2) 0.3527(3) 0.0351(19) Uani 1 1 d . . . . .
N22 N 0.2500(3) 0.3982(2) 0.3481(3) 0.036(2) Uani 1 1 d . . . . .
N23 N 0.2898(3) 0.3639(2) 0.1733(3) 0.045(2) Uani 1 1 d . . . . .
N24 N 0.2837(3) 0.3877(2) 0.1050(3) 0.044(2) Uani 1 1 d . . . . .
O1 O 0.4824(2) 0.23464(19) 0.3504(2) 0.0486(19) Uani 1 1 d . . . . .
O2 O 0.5928(2) 0.24307(18) 0.4425(2) 0.0366(16) Uani 1 1 d . . . . .
O3 O 0.5042(2) 0.24080(19) 0.6036(2) 0.0458(18) Uani 1 1 d . . . . .
O4 O 0.4191(2) 0.25613(19) 0.7168(2) 0.0377(17) Uani 1 1 d . . . . .
O5 O 0.2532(2) 0.25194(17) 0.6313(2) 0.0386(16) Uani 1 1 d . . . . .
O6 O 0.1426(2) 0.25431(16) 0.5365(2) 0.0296(15) Uani 1 1 d . . . . .
O7 O 0.2260(2) 0.24394(19) 0.3804(2) 0.0445(18) Uani 1 1 d . . . . .
O8 O 0.3229(2) 0.24658(19) 0.2645(2) 0.0433(18) Uani 1 1 d . . . . .
O9 O 0.5233(3) 0.1258(3) 0.2247(3) 0.074(3) Uani 1 1 d . . . . .
O10B O 0.5019(8) 0.1134(6) 0.4670(9) 0.088(4) Uani 0.521(7) 1 d . . P C 2
O11 O 0.3819(4) 0.1224(3) 0.6393(3) 0.085(3) Uiso 1 1 d . . . . .
O12 O 0.2133(3) 0.1452(2) 0.7607(2) 0.0497(19) Uani 1 1 d . . . . .
O13 O 0.2258(3) 0.1198(2) 0.5324(3) 0.058(2) Uani 1 1 d . . . . .
O14 O 0.1073(3) 0.1306(3) 0.3367(3) 0.090(3) Uani 1 1 d . . . . .
O15 O 0.3403(4) 0.1137(3) 0.3468(5) 0.126(5) Uani 1 1 d . . . . .
O16 O 0.6346(3) 0.1344(2) 0.6506(3) 0.067(2) Uani 1 1 d . . . . .
O17 O 0.4001(5) 0.4375(4) 0.5106(4) 0.124(4) Uiso 1 1 d . . . . .
O18 O 0.0993(8) 0.5485(6) 0.7388(7) 0.215(8) Uiso 1 1 d . . . . .
O500 O 0.6621(12) 0.0440(10) 0.4432(12) 0.387(17) Uiso 1 1 d . . . . .
O501 O 0.7858(11) 0.2466(8) 0.4462(12) 0.360(15) Uiso 1 1 d . . . . .
O600 O 0.8307(11) 0.2625(9) 0.5813(11) 0.366(15) Uiso 1 1 d . . . . .
Cl1 Cl 0.42078(9) 0.31904(8) 0.30998(10) 0.0513(7) Uani 1 1 d . . . . .
Cl2 Cl 0.58293(9) 0.33456(8) 0.29733(10) 0.0489(7) Uani 1 1 d . . . . .
Cl3 Cl 0.57812(9) 0.21575(8) 0.19137(8) 0.0464(7) Uani 1 1 d . . . . .
Cl4 Cl 0.66774(16) 0.43968(11) 0.48678(15) 0.1041(14) Uani 1 1 d . . . . .
Cl5 Cl 0.7532(2) 0.33855(12) 0.52191(19) 0.154(3) Uani 1 1 d . . . . .
Cl6A Cl 0.7608(5) 0.3471(3) 0.6916(3) 0.166(6) Uani 0.550(8) 1 d . . P A 1
Cl7 Cl 0.54584(12) 0.32163(9) 0.54226(10) 0.0685(9) Uani 1 1 d . . . . .
Cl8 Cl 0.55653(11) 0.34168(9) 0.70261(9) 0.0618(8) Uani 1 1 d . . . . .
Cl9 Cl 0.66690(12) 0.22546(11) 0.70574(11) 0.0765(10) Uani 1 1 d . . . . .
Cl10 Cl 0.36544(10) 0.44606(8) 0.79938(11) 0.0606(8) Uani 1 1 d . . . . .
Cl11 Cl 0.34904(12) 0.34243(9) 0.88677(9) 0.0665(9) Uani 1 1 d . . . . .
Cl12 Cl 0.16859(18) 0.3532(2) 0.8949(2) 0.175(3) Uani 1 1 d . . . . .
Cl13 Cl 0.31475(9) 0.33575(7) 0.67125(9) 0.0429(6) Uani 1 1 d . . . . .
Cl14 Cl 0.15320(9) 0.35248(7) 0.68551(9) 0.0444(7) Uani 1 1 d . . . . .
Cl15 Cl 0.15492(9) 0.23508(7) 0.79301(8) 0.0418(6) Uani 1 1 d . . . . .
Cl16 Cl 0.07115(10) 0.43796(7) 0.48130(10) 0.0539(8) Uani 1 1 d . . . . .
Cl17 Cl -0.02726(9) 0.33841(8) 0.47608(8) 0.0472(7) Uani 1 1 d . . . . .
Cl18 Cl -0.04718(19) 0.34224(14) 0.29591(12) 0.1223(18) Uani 1 1 d . . . . .
Cl19 Cl 0.19217(9) 0.33067(7) 0.43724(8) 0.0399(6) Uani 1 1 d . . . . .
Cl20 Cl 0.17267(9) 0.34201(8) 0.27592(8) 0.0488(7) Uani 1 1 d . . . . .
Cl21 Cl 0.06628(9) 0.22418(8) 0.28494(9) 0.0528(7) Uani 1 1 d . . . . .
Cl22 Cl 0.38038(12) 0.43091(10) 0.18745(12) 0.0713(9) Uani 1 1 d . . . . .
Cl23 Cl 0.38487(10) 0.32880(9) 0.09530(9) 0.0563(8) Uani 1 1 d . . . . .
Cl24 Cl 0.56697(13) 0.34131(11) 0.07002(19) 0.1096(16) Uani 1 1 d . . . . .
Pd1 Pd 0.50180(3) 0.32738(2) 0.30175(3) 0.0417(2) Uani 1 1 d . . . . .
Pd2 Pd 0.71132(4) 0.38985(3) 0.50590(3) 0.0619(3) Uani 1 1 d . . . . .
Pd3 Pd 0.55327(3) 0.33202(3) 0.62238(3) 0.0547(3) Uani 1 1 d . . . . .
Pd4 Pd 0.35499(3) 0.39487(2) 0.84383(3) 0.0458(2) Uani 1 1 d . . . . .
Pd5 Pd 0.23399(3) 0.34415(2) 0.67924(2) 0.03372(19) Uani 1 1 d . . . . .
Pd6 Pd 0.01962(3) 0.38952(2) 0.47584(2) 0.0394(2) Uani 1 1 d . . . . .
Pd7 Pd 0.18111(3) 0.33627(2) 0.35648(2) 0.0346(2) Uani 1 1 d . . . . .
Pd8 Pd 0.38519(3) 0.38072(3) 0.13981(3) 0.0493(2) Uani 1 1 d . . . . .
O300 O 0.8668(14) 0.2504(12) 0.4870(13) 0.47(2) Uiso 1 1 d . . . M 1
N2B N 0.6888(10) 0.4099(8) 0.5740(9) 0.073(8) Uiso 0.450(8) 1 d . . P A 2
C1B C 0.6607(8) 0.3918(8) 0.6032(9) 0.043(7) Uiso 0.450(8) 1 d . . P A 2
H1B H 0.647494 0.369791 0.591868 0.052 Uiso 0.450(8) 1 calc R U P A 2
C2B C 0.6493(13) 0.4019(11) 0.6475(13) 0.084(11) Uiso 0.450(8) 1 d . . P A 2
H2B H 0.621995 0.392198 0.662444 0.101 Uiso 0.450(8) 1 calc R U P A 2
C3B C 0.6774(14) 0.4262(11) 0.6701(15) 0.112(13) Uiso 0.450(8) 1 d . . P A 2
H3B H 0.676779 0.427684 0.703576 0.135 Uiso 0.450(8) 1 calc R U P A 2
C4B C 0.7097(17) 0.4509(13) 0.6430(17) 0.145(17) Uiso 0.450(8) 1 d . . P A 2
C5B C 0.7160(14) 0.4366(11) 0.5937(14) 0.115(13) Uiso 0.450(8) 1 d . . P A 2
H5B H 0.740376 0.446902 0.574990 0.138 Uiso 0.450(8) 1 calc R U P A 2
Cl6B Cl 0.7408(7) 0.4835(5) 0.6631(4) 0.290(15) Uani 0.450(8) 1 d . . P A 2
C20B C 0.4609(11) 0.1074(7) 0.4489(11) 0.088(4) Uani 0.521(7) 1 d . . P C 2
C22B C 0.3865(11) 0.1417(8) 0.4384(12) 0.088(4) Uani 0.521(7) 1 d . . P C 2
C21B C 0.4162(11) 0.1327(8) 0.4665(12) 0.088(4) Uani 0.521(7) 1 d . . P C 2
C25B C 0.3705(11) 0.1632(8) 0.5296(11) 0.088(4) Uani 0.521(7) 1 d . . P C 2
C23B C 0.3494(11) 0.1615(8) 0.4478(12) 0.088(4) Uani 0.521(7) 1 d . . P C 2
C26B C 0.4176(12) 0.1435(9) 0.5127(13) 0.088(4) Uani 0.521(7) 1 d . . P C 2
C24B C 0.3363(12) 0.1709(9) 0.4954(13) 0.088(4) Uani 0.521(7) 1 d . . P C 2
C2AA C 0.5153(10) 0.0802(7) 0.4408(9) 0.068(3) Uani 0.479(7) 1 d . . P C 1
C3AA C 0.4603(5) 0.0369(4) 0.4798(6) 0.068(3) Uani 0.479(7) 1 d G . P C 1
C4AA C 0.5061(6) 0.0448(4) 0.4649(6) 0.068(3) Uani 0.479(7) 1 d G . P C 1
C5AA C 0.5431(5) 0.0208(5) 0.4742(6) 0.068(3) Uani 0.479(7) 1 d G . P C 1
C6AA C 0.5343(6) -0.0110(4) 0.4985(7) 0.068(3) Uani 0.479(7) 1 d G . P C 1
C7AA C 0.4884(6) -0.0189(4) 0.5135(7) 0.068(3) Uani 0.479(7) 1 d G . P C 1
C8AA C 0.4514(5) 0.0051(5) 0.5041(7) 0.068(3) Uani 0.479(7) 1 d G . P C 1
O10A O 0.5224(7) 0.1068(6) 0.4774(7) 0.068(3) Uani 0.479(7) 1 d . . P C 1
C2BB C 0.413(2) 0.0999(19) 0.641(3) 0.262(17) Uani 0.521(7) 1 d . . P C 2
C3BB C 0.3484(18) 0.0577(13) 0.571(2) 0.262(17) Uani 0.521(7) 1 d G . P C 2
C4BB C 0.3274(13) 0.025(2) 0.5567(13) 0.262(17) Uani 0.521(7) 1 d G . P C 2
C5BB C 0.3290(13) -0.0043(12) 0.587(3) 0.262(17) Uani 0.521(7) 1 d G . P C 2
C6BB C 0.3516(18) -0.0017(13) 0.630(2) 0.262(17) Uani 0.521(7) 1 d G . P C 2
C7BB C 0.3725(13) 0.031(2) 0.6444(13) 0.262(17) Uani 0.521(7) 1 d G . P C 2
C8BB C 0.3709(13) 0.0603(12) 0.614(2) 0.262(17) Uani 0.521(7) 1 d G . P C 2
O902 O 0.1344(9) 0.6005(6) 0.3003(8) 0.270(10) Uiso 1 1 d . . . . .
C302 C 0.9427(16) 0.2440(11) 0.4712(16) 0.31(2) Uiso 1 1 d . . . L 1
O50B O 0.8109(10) 0.3689(8) 0.6929(9) 0.119(9) Uiso 0.450(8) 1 d . . P A 2
O50A O 0.8101(15) 0.4360(11) 0.6913(14) 0.249(17) Uiso 0.550(8) 1 d . . P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0031 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0109 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1495 0.1591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9767 1.0110 '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
C6 C1 C2 119.5(10) . .
C6 C1 H1 120.3 . .
C2 C1 H1 120.3 . .
C201 C002 C199 122.5(11) . .
C201 C002 H002 118.7 . .
C199 C002 H002 118.7 . .
C3 C2 O9 117.5(10) . .
C3 C2 C1 119.2(11) . .
O9 C2 C1 123.2(11) . .
C2 C3 C4 123.5(11) . .
C2 C3 H3 118.3 . .
C4 C3 H3 118.2 . .
C3 C4 C5 116.8(11) . .
C3 C4 C56 120.3(10) . .
C5 C4 C56 122.9(10) . .
C4 C5 C6 122.0(10) . .
C4 C5 O1 122.0(10) . .
C6 C5 O1 115.9(9) . .
C5 C6 C1 118.8(9) . .
C5 C6 C7 121.4(10) . .
C1 C6 C7 119.7(9) . .
C6 C7 C8 114.5(8) . .
C6 C7 H7A 108.6 . .
C8 C7 H7A 108.6 . .
C6 C7 H7B 108.6 . .
C8 C7 H7B 108.6 . .
H7A C7 H7B 107.6 . .
C9 C8 C13 119.2(9) . .
C9 C8 C7 120.7(9) . .
C13 C8 C7 120.1(9) . .
C8 C9 C10 118.5(10) . .
C8 C9 H9 120.8 . .
C10 C9 H9 120.8 . .
C11 C10 O10B 121.3(14) . .
C11 C10 C9 122.5(11) . .
O10B C10 C9 115.1(14) . .
C11 C10 O10A 109.8(13) . .
C9 C10 O10A 125.7(13) . .
C10 C11 C12 119.5(10) . .
C10 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
C11 C12 C13 118.6(10) . .
C11 C12 C14 123.2(8) . .
C13 C12 C14 118.2(9) . .
C8 C13 O2 119.6(8) . .
C8 C13 C12 121.8(10) . .
O2 C13 C12 118.3(9) . .
C15 C14 C12 114.4(9) . .
C15 C14 H14A 108.7 . .
C12 C14 H14A 108.6 . .
C15 C14 H14B 108.6 . .
C12 C14 H14B 108.7 . .
H14A C14 H14B 107.6 . .
C16 C15 C200 117.2(9) . .
C16 C15 C14 119.2(9) . .
C200 C15 C14 123.5(10) . .
C17 C16 C15 123.3(10) . .
C17 C16 H16 118.3 . .
C15 C16 H16 118.3 . .
C16 C17 O16 118.0(9) . .
C16 C17 C18 118.1(11) . .
O16 C17 C18 123.9(10) . .
C19 C18 C17 121.7(10) . .
C19 C18 H18 119.1 . .
C17 C18 H18 119.1 . .
C18 C19 C200 118.3(9) . .
C18 C19 C21 122.3(9) . .
C200 C19 C21 119.4(10) . .
C22 C21 C19 113.5(9) . .
C22 C21 H21X 108.9 . .
C19 C21 H21X 108.9 . .
C22 C21 H21Y 108.9 . .
C19 C21 H21Y 108.9 . .
H21X C21 H21Y 107.7 . .
C23 C22 C27 119.0(10) . .
C23 C22 C21 123.2(10) . .
C27 C22 C21 117.9(10) . .
C22 C23 C24 119.0(10) . .
C22 C23 H23 120.5 . .
C24 C23 H23 120.5 . .
C25 C24 C23 122.5(11) . .
C25 C24 O11 115.2(11) . .
C23 C24 O11 122.3(11) . .
C24 C25 C26 119.1(11) . .
C24 C25 H25 120.4 . .
C26 C25 H25 120.4 . .
C25 C26 C27 119.6(10) . .
C25 C26 C28 121.3(10) . .
C27 C26 C28 119.1(9) . .
O4 C27 C26 118.8(9) . .
O4 C27 C22 120.2(9) . .
C26 C27 C22 120.7(10) . .
C29 C28 C26 114.0(9) . .
C29 C28 H28A 108.8 . .
C26 C28 H28A 108.8 . .
C29 C28 H28B 108.8 . .
C26 C28 H28B 108.8 . .
H28A C28 H28B 107.7 . .
C30 C29 C34 117.0(9) . .
C30 C29 C28 120.0(9) . .
C34 C29 C28 122.9(9) . .
C31 C30 C29 122.7(9) . .
C31 C30 H30 118.6 . .
C29 C30 H30 118.6 . .
C30 C31 O12 115.8(9) . .
C30 C31 C32 119.0(10) . .
O12 C31 C32 125.2(10) . .
C33 C32 C31 120.9(10) . .
C33 C32 H32 119.6 . .
C31 C32 H32 119.6 . .
C32 C33 C34 119.2(9) . .
C32 C33 C35 121.2(9) . .
C34 C33 C35 119.4(9) . .
O5 C34 C29 122.4(9) . .
O5 C34 C33 116.8(9) . .
C29 C34 C33 120.7(9) . .
C36 C35 C33 114.2(8) . .
C36 C35 H35A 108.7 . .
C33 C35 H35A 108.7 . .
C36 C35 H35B 108.7 . .
C33 C35 H35B 108.7 . .
H35A C35 H35B 107.6 . .
C41 C36 C37 118.8(8) . .
C41 C36 C35 120.4(8) . .
C37 C36 C35 120.8(8) . .
C38 C37 C36 119.2(9) . .
C38 C37 H37 120.4 . .
C36 C37 H37 120.4 . .
C39 C38 C37 121.0(9) . .
C39 C38 O13 124.9(9) . .
C37 C38 O13 114.1(9) . .
C38 C39 C40 120.6(9) . .
C38 C39 H39 119.7 . .
C40 C39 H39 119.7 . .
C39 C40 C41 117.1(9) . .
C39 C40 C42 123.1(8) . .
C41 C40 C42 119.8(8) . .
C36 C41 C40 123.3(9) . .
C36 C41 O6 119.3(8) . .
C40 C41 O6 117.3(8) . .
C43 C42 C40 115.8(8) . .
C43 C42 H42A 108.3 . .
C40 C42 H42A 108.3 . .
C43 C42 H42B 108.3 . .
C40 C42 H42B 108.3 . .
H42A C42 H42B 107.4 . .
C44 C43 C48 119.0(9) . .
C44 C43 C42 119.6(9) . .
C48 C43 C42 121.4(10) . .
C43 C44 C45 121.4(10) . .
C43 C44 H44 119.3 . .
C45 C44 H44 119.3 . .
O14 C45 C44 115.9(10) . .
O14 C45 C46 125.5(10) . .
C44 C45 C46 118.6(10) . .
C47 C46 C45 120.5(10) . .
C47 C46 H46 119.8 . .
C45 C46 H46 119.8 . .
C46 C47 C48 120.0(10) . .
C46 C47 C49 118.4(9) . .
C48 C47 C49 121.3(10) . .
O7 C48 C47 117.1(9) . .
O7 C48 C43 122.7(8) . .
C47 C48 C43 119.9(10) . .
C50 C49 C47 114.0(8) . .
C50 C49 H49A 108.7 . .
C47 C49 H49A 108.7 . .
C50 C49 H49B 108.8 . .
C47 C49 H49B 108.7 . .
H49A C49 H49B 107.6 . .
C51 C50 C55 119.5(10) . .
C51 C50 C49 121.4(10) . .
C55 C50 C49 119.1(10) . .
C50 C51 C52 118.0(10) . .
C50 C51 H51 121.0 . .
C52 C51 H51 121.0 . .
C53 C52 O15 116.3(12) . .
C53 C52 C51 122.7(11) . .
O15 C52 C51 120.9(12) . .
C52 C53 C54 119.6(11) . .
C52 C53 H53 120.2 . .
C54 C53 H53 120.2 . .
C53 C54 C55 118.8(10) . .
C53 C54 C56 122.3(10) . .
C55 C54 C56 118.9(10) . .
O8 C55 C54 118.2(10) . .
O8 C55 C50 120.4(10) . .
C54 C55 C50 121.2(10) . .
C4 C56 C54 113.9(9) . .
C4 C56 H56A 108.8 . .
C54 C56 H56A 108.8 . .
C4 C56 H56B 108.8 . .
C54 C56 H56B 108.8 . .
H56A C56 H56B 107.7 . .
O1 C57 C58 110.8(9) . .
O1 C57 H57A 109.5 . .
C58 C57 H57A 109.5 . .
O1 C57 H57B 109.5 . .
C58 C57 H57B 109.5 . .
H57A C57 H57B 108.1 . .
C57 C58 C59 115.8(10) . .
C57 C58 H58A 108.3 . .
C59 C58 H58A 108.3 . .
C57 C58 H58B 108.3 . .
C59 C58 H58B 108.3 . .
H58A C58 H58B 107.4 . .
C58 C59 C60 112.6(9) . .
C58 C59 H59A 109.1 . .
C60 C59 H59A 109.1 . .
C58 C59 H59B 109.1 . .
C60 C59 H59B 109.1 . .
H59A C59 H59B 107.8 . .
N9 C60 C59 114.4(9) . .
N9 C60 H60A 108.7 . .
C59 C60 H60A 108.6 . .
N9 C60 H60B 108.7 . .
C59 C60 H60B 108.7 . .
H60A C60 H60B 107.6 . .
O2 C61 C62 106.2(8) . .
O2 C61 H61A 110.5 . .
C62 C61 H61A 110.5 . .
O2 C61 H61B 110.5 . .
C62 C61 H61B 110.5 . .
H61A C61 H61B 108.7 . .
C63 C62 C61 114.9(9) . .
C63 C62 H62A 108.5 . .
C61 C62 H62A 108.5 . .
C63 C62 H62B 108.5 . .
C61 C62 H62B 108.5 . .
H62A C62 H62B 107.5 . .
C62 C63 C64 115.9(10) . .
C62 C63 H63A 108.3 . .
C64 C63 H63A 108.3 . .
C62 C63 H63B 108.3 . .
C64 C63 H63B 108.3 . .
H63A C63 H63B 107.4 . .
N11 C64 C63 112.1(9) . .
N11 C64 H64A 109.2 . .
C63 C64 H64A 109.2 . .
N11 C64 H64B 109.2 . .
C63 C64 H64B 109.2 . .
H64A C64 H64B 107.9 . .
O3 C65 C66 109.4(9) . .
O3 C65 H65A 109.8 . .
C66 C65 H65A 109.8 . .
O3 C65 H65B 109.8 . .
C66 C65 H65B 109.8 . .
H65A C65 H65B 108.2 . .
C65 C66 C67 116.6(10) . .
C65 C66 H66A 108.1 . .
C67 C66 H66A 108.1 . .
C65 C66 H66B 108.1 . .
C67 C66 H66B 108.1 . .
H66A C66 H66B 107.3 . .
C66 C67 C68 111.9(9) . .
C66 C67 H67A 109.2 . .
C68 C67 H67A 109.2 . .
C66 C67 H67B 109.2 . .
C68 C67 H67B 109.2 . .
H67A C67 H67B 107.9 . .
N13 C68 C67 112.0(9) . .
N13 C68 H68A 109.2 . .
C67 C68 H68A 109.2 . .
N13 C68 H68B 109.2 . .
C67 C68 H68B 109.2 . .
H68A C68 H68B 107.9 . .
O4 C69 C70 107.1(8) . .
O4 C69 H69A 110.3 . .
C70 C69 H69A 110.3 . .
O4 C69 H69B 110.3 . .
C70 C69 H69B 110.3 . .
H69A C69 H69B 108.5 . .
C69 C70 C71 113.7(9) . .
C69 C70 H70A 108.8 . .
C71 C70 H70A 108.8 . .
C69 C70 H70B 108.8 . .
C71 C70 H70B 108.8 . .
H70A C70 H70B 107.7 . .
C70 C71 C72 113.1(10) . .
C70 C71 H71A 109.0 . .
C72 C71 H71A 109.0 . .
C70 C71 H71B 109.0 . .
C72 C71 H71B 109.0 . .
H71A C71 H71B 107.8 . .
N15 C72 C71 112.8(9) . .
N15 C72 H72A 109.0 . .
C71 C72 H72A 109.0 . .
N15 C72 H72B 109.0 . .
C71 C72 H72B 109.0 . .
H72A C72 H72B 107.8 . .
O5 C73 C74 110.4(8) . .
O5 C73 H73A 109.6 . .
C74 C73 H73A 109.6 . .
O5 C73 H73B 109.6 . .
C74 C73 H73B 109.6 . .
H73A C73 H73B 108.1 . .
C73 C74 C75 114.3(8) . .
C73 C74 H74A 108.7 . .
C75 C74 H74A 108.7 . .
C73 C74 H74B 108.7 . .
C75 C74 H74B 108.7 . .
H74A C74 H74B 107.6 . .
C76 C75 C74 112.9(8) . .
C76 C75 H75A 109.0 . .
C74 C75 H75A 109.0 . .
C76 C75 H75B 109.0 . .
C74 C75 H75B 109.0 . .
H75A C75 H75B 107.8 . .
N17 C76 C75 111.8(8) . .
N17 C76 H76A 109.3 . .
C75 C76 H76A 109.3 . .
N17 C76 H76B 109.3 . .
C75 C76 H76B 109.3 . .
H76A C76 H76B 107.9 . .
O6 C77 C78 106.7(7) . .
O6 C77 H77A 110.4 . .
C78 C77 H77A 110.4 . .
O6 C77 H77B 110.4 . .
C78 C77 H77B 110.4 . .
H77A C77 H77B 108.6 . .
C77 C78 C79 114.3(7) . .
C77 C78 H78A 108.7 . .
C79 C78 H78A 108.7 . .
C77 C78 H78B 108.7 . .
C79 C78 H78B 108.7 . .
H78A C78 H78B 107.6 . .
C80 C79 C78 114.2(8) . .
C80 C79 H79A 108.7 . .
C78 C79 H79A 108.7 . .
C80 C79 H79B 108.7 . .
C78 C79 H79B 108.7 . .
H79A C79 H79B 107.6 . .
N19 C80 C79 112.2(8) . .
N19 C80 H80A 109.2 . .
C79 C80 H80A 109.2 . .
N19 C80 H80B 109.2 . .
C79 C80 H80B 109.2 . .
H80A C80 H80B 107.9 . .
O7 C81 C82 110.9(8) . .
O7 C81 H81A 109.5 . .
C82 C81 H81A 109.5 . .
O7 C81 H81B 109.5 . .
C82 C81 H81B 109.5 . .
H81A C81 H81B 108.0 . .
C81 C82 C83 115.4(9) . .
C81 C82 H82A 108.4 . .
C83 C82 H82A 108.4 . .
C81 C82 H82B 108.4 . .
C83 C82 H82B 108.4 . .
H82A C82 H82B 107.5 . .
C84 C83 C82 111.6(8) . .
C84 C83 H83A 109.3 . .
C82 C83 H83A 109.3 . .
C84 C83 H83B 109.3 . .
C82 C83 H83B 109.3 . .
H83A C83 H83B 108.0 . .
N21 C84 C83 111.7(8) . .
N21 C84 H84A 109.3 . .
C83 C84 H84A 109.3 . .
N21 C84 H84B 109.3 . .
C83 C84 H84B 109.3 . .
H84A C84 H84B 107.9 . .
O8 C85 C86 108.4(9) . .
O8 C85 H85A 110.0 . .
C86 C85 H85A 110.0 . .
O8 C85 H85B 110.0 . .
C86 C85 H85B 110.0 . .
H85A C85 H85B 108.4 . .
C87 C86 C85 119.1(12) . .
C87 C86 H86A 107.5 . .
C85 C86 H86A 107.5 . .
C87 C86 H86B 107.5 . .
C85 C86 H86B 107.5 . .
H86A C86 H86B 107.0 . .
C86 C87 C88 120.5(12) . .
C86 C87 H87A 107.2 . .
C88 C87 H87A 107.2 . .
C86 C87 H87B 107.2 . .
C88 C87 H87B 107.2 . .
H87A C87 H87B 106.8 . .
N23 C88 C87 112.1(9) . .
N23 C88 H88A 109.2 . .
C87 C88 H88A 109.2 . .
N23 C88 H88B 109.2 . .
C87 C88 H88B 109.2 . .
H88A C88 H88B 107.9 . .
N10 C89 N9 105.2(9) . .
N10 C89 Pd1 130.8(8) . .
N9 C89 Pd1 124.0(8) . .
C91 C90 N9 106.8(10) . .
C91 C90 H90 126.6 . .
N9 C90 H90 126.6 . .
C90 C91 N10 106.5(11) . .
C90 C91 H91 126.8 . .
N10 C91 H91 126.8 . .
N12 C92 N11 106.0(8) . .
N12 C92 Pd2 131.5(8) . .
N11 C92 Pd2 122.5(7) . .
C94 C93 N11 105.8(8) . .
C94 C93 H93 127.1 . .
N11 C93 H93 127.1 . .
C93 C94 N12 107.6(9) . .
C93 C94 H94 126.2 . .
N12 C94 H94 126.2 . .
C97 C96 N13 106.7(13) . .
C97 C96 H96 126.7 . .
N13 C96 H96 126.7 . .
C96 C97 N14 106.8(12) . .
C96 C97 H97 126.6 . .
N14 C97 H97 126.6 . .
N15 C98 N16 106.6(9) . .
N15 C98 Pd4 122.8(8) . .
N16 C98 Pd4 130.3(8) . .
C100 C99 N16 107.5(10) . .
C100 C99 H99 126.3 . .
N16 C99 H99 126.3 . .
C99 C100 N15 106.2(10) . .
C99 C100 H100 126.9 . .
N15 C100 H100 126.9 . .
N18 C101 N17 105.6(8) . .
N18 C101 Pd5 132.0(7) . .
N17 C101 Pd5 122.3(7) . .
C103 C102 N17 107.8(8) . .
C103 C102 H102 126.1 . .
N17 C102 H102 126.1 . .
C102 C103 N18 107.1(8) . .
C102 C103 H103 126.4 . .
N18 C103 H103 126.4 . .
N19 C104 N20 108.3(8) . .
N19 C104 Pd6 122.1(6) . .
N20 C104 Pd6 129.3(7) . .
C106 C105 N19 108.0(8) . .
C106 C105 H105 126.0 . .
N19 C105 H105 126.0 . .
C105 C106 N20 107.2(8) . .
C105 C106 H106 126.4 . .
N20 C106 H106 126.4 . .
N21 C107 N22 105.0(8) . .
N21 C107 Pd7 124.5(7) . .
N22 C107 Pd7 130.5(7) . .
C109 C108 N21 106.5(9) . .
C109 C108 H108 126.8 . .
N21 C108 H108 126.8 . .
C108 C109 N22 106.6(9) . .
C108 C109 H109 126.7 . .
N22 C109 H109 126.7 . .
N24 C110 N23 104.7(9) . .
N24 C110 Pd8 131.6(7) . .
N23 C110 Pd8 123.4(7) . .
C112 C111 N23 106.3(9) . .
C112 C111 H111 126.9 . .
N23 C111 H111 126.9 . .
C111 C112 N24 108.4(9) . .
C111 C112 H112 125.8 . .
N24 C112 H112 125.8 . .
N1 C113 C114 123.1(10) . .
N1 C113 H113 118.5 . .
C114 C113 H113 118.5 . .
C113 C114 C115 118.1(10) . .
C113 C114 Cl3 120.1(8) . .
C115 C114 Cl3 121.7(8) . .
C116 C115 C114 118.4(10) . .
C116 C115 H115 120.8 . .
C114 C115 H115 120.8 . .
C115 C116 C117 120.4(10) . .
C115 C116 H116 119.8 . .
C117 C116 H116 119.8 . .
N1 C117 C116 122.0(10) . .
N1 C117 H117 119.0 . .
C116 C117 H117 119.0 . .
C1A N2A C5A 120.0 . .
C1A N2A Pd2 114.1(8) . .
C5A N2A Pd2 125.3(8) . .
C2A C1A N2A 120.0 . .
C2A C1A H1A 120.0 . .
N2A C1A H1A 120.0 . .
C3A C2A C1A 120.0 . .
C3A C2A H2A 120.0 . .
C1A C2A H2A 120.0 . .
C4A C3A C2A 120.0 . .
C4A C3A H3A 120.0 . .
C2A C3A H3A 120.0 . .
C3A C4A C5A 120.0 . .
C3A C4A Cl6A 116.9(12) . .
C5A C4A Cl6A 122.3(11) . .
C4A C5A N2A 120.0 . .
C4A C5A H5A 120.0 . .
N2A C5A H5A 120.0 . .
N3 C123 C124 118.5(11) . .
C125 C124 C123 120.4(12) . .
C125 C124 Cl9 121.7(11) . .
C123 C124 Cl9 117.8(10) . .
C126 C125 C124 118.7(13) . .
C126 C125 H125 120.6 . .
C124 C125 H125 120.6 . .
C127 C126 C125 118.1(14) . .
C127 C126 H126 120.9 . .
C125 C126 H126 121.0 . .
C126 C127 N3 124.4(15) . .
C126 C127 H127 117.8 . .
N3 C127 H127 117.8 . .
N4 C128 C129 122.6(14) . .
N4 C128 H128 118.7 . .
C129 C128 H128 118.7 . .
C130 C129 C128 120.0(16) . .
C130 C129 H129 120.0 . .
C128 C129 H129 120.0 . .
C129 C130 C131 118.6(14) . .
C129 C130 H130 120.7 . .
C131 C130 H130 120.7 . .
C132 C131 C130 117.9(15) . .
C132 C131 Cl12 119.5(14) . .
C130 C131 Cl12 122.6(12) . .
N4 C132 C131 122.0(15) . .
N4 C132 H132 119.0 . .
C131 C132 H132 119.0 . .
N5 C133 C134 121.6(8) . .
N5 C133 H133 119.2 . .
C134 C133 H133 119.2 . .
C135 C134 C133 120.1(9) . .
C135 C134 Cl15 120.5(7) . .
C133 C134 Cl15 119.4(7) . .
C134 C135 C136 118.2(9) . .
C134 C135 H135 120.9 . .
C136 C135 H135 120.9 . .
C137 C136 C135 119.0(10) . .
C137 C136 H136 120.5 . .
C135 C136 H136 120.5 . .
N5 C137 C136 122.7(10) . .
N5 C137 H137 118.6 . .
C136 C137 H137 118.6 . .
N6 C138 C139 121.6(12) . .
N6 C138 H138 119.2 . .
C139 C138 H138 119.2 . .
C140 C139 C138 115.4(13) . .
C140 C139 Cl18 124.3(11) . .
C138 C139 Cl18 120.3(11) . .
C141 C140 C139 124.1(15) . .
C141 C140 H140 117.9 . .
C139 C140 H140 117.9 . .
C140 C141 C142 117.0(14) . .
C140 C141 H141 121.5 . .
C142 C141 H141 121.5 . .
N6 C142 C141 121.5(12) . .
N6 C142 H142 119.3 . .
C141 C142 H142 119.3 . .
N7 C143 C144 122.3(9) . .
N7 C143 H143 118.8 . .
C144 C143 H143 118.8 . .
C145 C144 C143 119.3(10) . .
C145 C144 H144 120.3 . .
C143 C144 H144 120.3 . .
C144 C145 C146 118.7(10) . .
C144 C145 H145 120.6 . .
C146 C145 H145 120.6 . .
C147 C146 C145 119.6(9) . .
C147 C146 Cl21 119.0(7) . .
C145 C146 Cl21 121.3(8) . .
N7 C147 C146 122.8(9) . .
N7 C147 H147 118.6 . .
C146 C147 H147 118.6 . .
N8 C148 C149 123.7(13) . .
N8 C148 H148 118.2 . .
C149 C148 H148 118.2 . .
C148 C149 C150 118.2(14) . .
C148 C149 Cl24 119.6(12) . .
C150 C149 Cl24 122.1(12) . .
C149 C150 C151 119.7(14) . .
C149 C150 H150 120.1 . .
C151 C150 H150 120.1 . .
C152 C151 C150 116.3(16) . .
C152 C151 H151 121.9 . .
C150 C151 H151 121.9 . .
N8 C152 C151 126.4(15) . .
N8 C152 H152 116.8 . .
C151 C152 H152 116.8 . .
C154 C153 C158 121.4(11) . .
C154 C153 N10 119.8(10) . .
C158 C153 N10 118.8(9) . .
C153 C154 C155 117.2(11) . .
C153 C154 C159 120.9(11) . .
C155 C154 C159 121.8(11) . .
C156 C155 C154 121.6(11) . .
C156 C155 H155 119.2 . .
C154 C155 H155 119.2 . .
C157 C156 C155 119.5(12) . .
C157 C156 C160 120.6(12) . .
C155 C156 C160 120.0(12) . .
C156 C157 C158 121.4(12) . .
C156 C157 H157 119.3 . .
C158 C157 H157 119.3 . .
C157 C158 C153 118.6(10) . .
C157 C158 C161 118.5(11) . .
C153 C158 C161 122.9(10) . .
C154 C159 H15A 109.5 . .
C154 C159 H15B 109.5 . .
H15A C159 H15B 109.5 . .
C154 C159 H15C 109.5 . .
H15A C159 H15C 109.5 . .
H15B C159 H15C 109.5 . .
C156 C160 H16A 109.5 . .
C156 C160 H16B 109.5 . .
H16A C160 H16B 109.5 . .
C156 C160 H16C 109.5 . .
H16A C160 H16C 109.5 . .
H16B C160 H16C 109.5 . .
C158 C161 H16D 109.5 . .
C158 C161 H16E 109.5 . .
H16D C161 H16E 109.5 . .
C158 C161 H16F 109.5 . .
H16D C161 H16F 109.5 . .
H16E C161 H16F 109.5 . .
C167 C162 C163 122.0(9) . .
C167 C162 N12 120.6(9) . .
C163 C162 N12 117.3(9) . .
C164 C163 C162 118.5(10) . .
C164 C163 C168 120.2(11) . .
C162 C163 C168 121.2(10) . .
C163 C164 C165 121.1(11) . .
C163 C164 H164 119.5 . .
C165 C164 H164 119.5 . .
C166 C165 C164 118.2(10) . .
C166 C165 C169 121.6(12) . .
C164 C165 C169 120.1(11) . .
C165 C166 C167 122.8(11) . .
C165 C166 H166 118.6 . .
C167 C166 H166 118.6 . .
C162 C167 C166 117.4(10) . .
C162 C167 C170 121.8(10) . .
C166 C167 C170 120.8(10) . .
C163 C168 H16G 109.5 . .
C163 C168 H16H 109.5 . .
H16G C168 H16H 109.5 . .
C163 C168 H16I 109.5 . .
H16G C168 H16I 109.5 . .
H16H C168 H16I 109.5 . .
C165 C169 H16J 109.5 . .
C165 C169 H16K 109.5 . .
H16J C169 H16K 109.5 . .
C165 C169 H16L 109.5 . .
H16J C169 H16L 109.5 . .
H16K C169 H16L 109.5 . .
C167 C170 H17A 109.5 . .
C167 C170 H17B 109.5 . .
H17A C170 H17B 109.5 . .
C167 C170 H17C 109.5 . .
H17A C170 H17C 109.5 . .
H17B C170 H17C 109.5 . .
C176 C171 C172 120.5(15) . .
C176 C171 N14 119.2(13) . .
C172 C171 N14 120.3(12) . .
C173 C172 C171 119.5(14) . .
C173 C172 C177 120.9(16) . .
C171 C172 C177 119.6(16) . .
C172 C173 C174 122.4(16) . .
C172 C173 H173 118.8 . .
C174 C173 H173 118.8 . .
C175 C174 C173 116.4(17) . .
C175 C174 C178 121.6(16) . .
C173 C174 C178 122.0(17) . .
C176 C175 C174 124.1(14) . .
C176 C175 H175 117.9 . .
C174 C175 H175 118.0 . .
C175 C176 C171 117.1(14) . .
C175 C176 C179 120.3(12) . .
C171 C176 C179 122.3(14) . .
C172 C177 H17D 109.5 . .
C172 C177 H17E 109.5 . .
H17D C177 H17E 109.5 . .
C172 C177 H17F 109.5 . .
H17D C177 H17F 109.5 . .
H17E C177 H17F 109.5 . .
C174 C178 H17G 109.5 . .
C174 C178 H17H 109.5 . .
H17G C178 H17H 109.5 . .
C174 C178 H17I 109.5 . .
H17G C178 H17I 109.5 . .
H17H C178 H17I 109.5 . .
C176 C179 H17J 109.5 . .
C176 C179 H17K 109.5 . .
H17J C179 H17K 109.5 . .
C176 C179 H17L 109.5 . .
H17J C179 H17L 109.5 . .
H17K C179 H17L 109.5 . .
C181 C180 C185 123.0(10) . .
C181 C180 N16 117.9(10) . .
C185 C180 N16 119.0(9) . .
C180 C181 C182 116.8(11) . .
C180 C181 C186 123.9(11) . .
C182 C181 C186 119.3(11) . .
C183 C182 C181 122.3(11) . .
C183 C182 H182 118.8 . .
C181 C182 H182 118.8 . .
C182 C183 C184 118.6(11) . .
C182 C183 C187 121.1(11) . .
C184 C183 C187 120.2(12) . .
C183 C184 C185 121.3(11) . .
C183 C184 H184 119.4 . .
C185 C184 H184 119.4 . .
C180 C185 C184 117.8(10) . .
C180 C185 C188 121.4(10) . .
C184 C185 C188 120.7(11) . .
C181 C186 H18A 109.5 . .
C181 C186 H18B 109.5 . .
H18A C186 H18B 109.5 . .
C181 C186 H18C 109.5 . .
H18A C186 H18C 109.5 . .
H18B C186 H18C 109.5 . .
C183 C187 H18D 109.5 . .
C183 C187 H18E 109.5 . .
H18D C187 H18E 109.5 . .
C183 C187 H18F 109.5 . .
H18D C187 H18F 109.5 . .
H18E C187 H18F 109.5 . .
C185 C188 H18G 109.5 . .
C185 C188 H18H 109.5 . .
H18G C188 H18H 109.5 . .
C185 C188 H18I 109.5 . .
H18G C188 H18I 109.5 . .
H18H C188 H18I 109.5 . .
C194 C189 C190 123.4(9) . .
C194 C189 N18 119.3(9) . .
C190 C189 N18 117.3(9) . .
C191 C190 C189 116.0(10) . .
C191 C190 C195 121.5(10) . .
C189 C190 C195 122.4(9) . .
C192 C191 C190 123.0(12) . .
C192 C191 H191 118.5 . .
C190 C191 H191 118.5 . .
C193 C192 C191 117.9(11) . .
C193 C192 C196 120.2(12) . .
C191 C192 C196 121.9(12) . .
C192 C193 C194 123.4(11) . .
C192 C193 H193 118.3 . .
C194 C193 H193 118.3 . .
C193 C194 C189 116.2(10) . .
C193 C194 C197 121.7(10) . .
C189 C194 C197 122.1(9) . .
C190 C195 H19A 109.5 . .
C190 C195 H19B 109.5 . .
H19A C195 H19B 109.5 . .
C190 C195 H19C 109.5 . .
H19A C195 H19C 109.5 . .
H19B C195 H19C 109.5 . .
C192 C196 H19D 109.5 . .
C192 C196 H19E 109.5 . .
H19D C196 H19E 109.5 . .
C192 C196 H19F 109.5 . .
H19D C196 H19F 109.5 . .
H19E C196 H19F 109.5 . .
C194 C197 H19G 109.5 . .
C194 C197 H19H 109.5 . .
H19G C197 H19H 109.5 . .
C194 C197 H19I 109.5 . .
H19G C197 H19I 109.5 . .
H19H C197 H19I 109.5 . .
C203 C198 C199 121.7(9) . .
C203 C198 N20 118.9(8) . .
C199 C198 N20 119.3(9) . .
C002 C199 C198 117.2(10) . .
C002 C199 C204 120.4(10) . .
C198 C199 C204 122.4(10) . .
O3 C200 C19 116.7(9) . .
O3 C200 C15 122.2(9) . .
C19 C200 C15 121.0(10) . .
C002 C201 C202 118.9(10) . .
C002 C201 C205 119.5(12) . .
C202 C201 C205 121.6(13) . .
C203 C202 C201 120.2(11) . .
C203 C202 H202 119.9 . .
C201 C202 H202 119.9 . .
C198 C203 C202 119.4(10) . .
C198 C203 C206 122.0(9) . .
C202 C203 C206 118.6(10) . .
C199 C204 H20A 109.5 . .
C199 C204 H20B 109.5 . .
H20A C204 H20B 109.5 . .
C199 C204 H20C 109.5 . .
H20A C204 H20C 109.5 . .
H20B C204 H20C 109.5 . .
C201 C205 H20D 109.5 . .
C201 C205 H20E 109.5 . .
H20D C205 H20E 109.5 . .
C201 C205 H20F 109.5 . .
H20D C205 H20F 109.5 . .
H20E C205 H20F 109.5 . .
C203 C206 H20G 109.5 . .
C203 C206 H20H 109.5 . .
H20G C206 H20H 109.5 . .
C203 C206 H20I 109.5 . .
H20G C206 H20I 109.5 . .
H20H C206 H20I 109.5 . .
C208 C207 C212 120.8(10) . .
C208 C207 N22 119.2(9) . .
C212 C207 N22 120.0(9) . .
C209 C208 C207 118.2(10) . .
C209 C208 C213 120.9(10) . .
C207 C208 C213 120.9(10) . .
C208 C209 C210 121.5(11) . .
C208 C209 H209 119.3 . .
C210 C209 H209 119.3 . .
C211 C210 C209 118.2(11) . .
C211 C210 C214 120.9(12) . .
C209 C210 C214 121.0(12) . .
C212 C211 C210 123.9(11) . .
C212 C211 H211 118.1 . .
C210 C211 H211 118.1 . .
C211 C212 C207 117.4(10) . .
C211 C212 C215 121.7(9) . .
C207 C212 C215 120.9(10) . .
C208 C213 H21A 109.5 . .
C208 C213 H21B 109.5 . .
H21A C213 H21B 109.5 . .
C208 C213 H21C 109.5 . .
H21A C213 H21C 109.5 . .
H21B C213 H21C 109.5 . .
C210 C214 H21D 109.5 . .
C210 C214 H21E 109.5 . .
H21D C214 H21E 109.5 . .
C210 C214 H21F 109.5 . .
H21D C214 H21F 109.5 . .
H21E C214 H21F 109.5 . .
C212 C215 H21G 109.5 . .
C212 C215 H21H 109.5 . .
H21G C215 H21H 109.5 . .
C212 C215 H21I 109.5 . .
H21G C215 H21I 109.5 . .
H21H C215 H21I 109.5 . .
C221 C216 C217 122.2(10) . .
C221 C216 N24 119.3(10) . .
C217 C216 N24 118.4(10) . .
C216 C217 C218 116.8(11) . .
C216 C217 C222 123.1(10) . .
C218 C217 C222 119.8(10) . .
C219 C218 C217 123.4(11) . .
C219 C218 H218 118.3 . .
C217 C218 H218 118.3 . .
C218 C219 C220 118.4(12) . .
C218 C219 C223 121.6(13) . .
C220 C219 C223 120.0(14) . .
C219 C220 C221 122.2(13) . .
C219 C220 H220 118.9 . .
C221 C220 H220 118.9 . .
C216 C221 C220 116.9(11) . .
C216 C221 C224 122.8(12) . .
C220 C221 C224 120.3(13) . .
C217 C222 H22A 109.5 . .
C217 C222 H22B 109.5 . .
H22A C222 H22B 109.5 . .
C217 C222 H22C 109.5 . .
H22A C222 H22C 109.5 . .
H22B C222 H22C 109.5 . .
C219 C223 H22D 109.5 . .
C219 C223 H22E 109.5 . .
H22D C223 H22E 109.5 . .
C219 C223 H22F 109.5 . .
H22D C223 H22F 109.5 . .
H22E C223 H22F 109.5 . .
C221 C224 H22G 109.5 . .
C221 C224 H22H 109.5 . .
H22G C224 H22H 109.5 . .
C221 C224 H22I 109.5 . .
H22G C224 H22I 109.5 . .
H22H C224 H22I 109.5 . .
O9 C225 C257 110.7(19) . .
O9 C225 H22J 109.5 . .
C257 C225 H22J 109.5 . .
O9 C225 H22K 109.5 . .
C257 C225 H22K 109.5 . .
H22J C225 H22K 108.1 . .
O11 C20A C21A 114(2) . .
O12 C228 C245 115.6(12) . .
O12 C228 H22L 108.4 . .
C245 C228 H22L 108.4 . .
O12 C228 H22M 108.4 . .
C245 C228 H22M 108.4 . .
H22L C228 H22M 107.5 . .
O13 C229 C232 115.3(16) . .
O13 C229 H22N 108.4 . .
C232 C229 H22N 108.4 . .
O13 C229 H22O 108.4 . .
C232 C229 H22O 108.5 . .
H22N C229 H22O 107.5 . .
O14 C230 C263 115(2) . .
O14 C230 H23A 108.5 . .
C263 C230 H23A 108.5 . .
O14 C230 H23B 108.5 . .
C263 C230 H23B 108.5 . .
H23A C230 H23B 107.5 . .
O15 C231 C251 101(2) . .
O15 C231 H23C 111.6 . .
C251 C231 H23C 111.6 . .
O15 C231 H23D 111.5 . .
C251 C231 H23D 111.5 . .
H23C C231 H23D 109.4 . .
C237 C232 C233 124(2) . .
C237 C232 C229 120.9(19) . .
C233 C232 C229 115(2) . .
C234 C233 C232 114(2) . .
C234 C233 H233 122.9 . .
C232 C233 H233 122.9 . .
C233 C234 C235 120.5(19) . .
C233 C234 H234 119.7 . .
C235 C234 H234 119.8 . .
C236 C235 C234 124(2) . .
C236 C235 H235 117.9 . .
C234 C235 H235 117.8 . .
C235 C236 C237 118(2) . .
C235 C236 H236 121.1 . .
C237 C236 H236 121.2 . .
C232 C237 C236 118.8(19) . .
C232 C237 H237 120.6 . .
C236 C237 H237 120.6 . .
O16 C238 C239 110.1(14) . .
O16 C238 H23E 109.6 . .
C239 C238 H23E 109.6 . .
O16 C238 H23F 109.6 . .
C239 C238 H23F 109.6 . .
H23E C238 H23F 108.2 . .
C244 C239 C240 117.9(18) . .
C244 C239 C238 118.7(15) . .
C240 C239 C238 123.4(17) . .
C241 C240 C239 124.7(18) . .
C241 C240 H240 117.7 . .
C239 C240 H240 117.7 . .
C242 C241 C240 116.5(17) . .
C242 C241 H241 121.8 . .
C240 C241 H241 121.7 . .
C241 C242 C243 125.5(18) . .
C241 C242 H242 117.3 . .
C243 C242 H242 117.3 . .
C242 C243 C244 114.5(16) . .
C242 C243 H243 122.8 . .
C244 C243 H243 122.8 . .
C239 C244 C243 120.8(16) . .
C239 C244 H244 119.6 . .
C243 C244 H244 119.6 . .
C246 C245 C250 116.1(14) . .
C246 C245 C228 121.9(14) . .
C250 C245 C228 121.9(13) . .
C245 C246 C247 124.6(15) . .
C245 C246 H246 117.7 . .
C247 C246 H246 117.7 . .
C248 C247 C246 117.9(15) . .
C248 C247 H247 121.1 . .
C246 C247 H247 121.1 . .
C247 C248 C249 122.6(15) . .
C247 C248 H248 118.7 . .
C249 C248 H248 118.7 . .
C248 C249 C250 120.8(15) . .
C248 C249 H249 119.6 . .
C250 C249 H249 119.6 . .
C245 C250 C249 117.6(14) . .
C245 C250 H250 121.2 . .
C249 C250 H250 121.2 . .
C252 C251 C256 120.0 . .
C252 C251 C231 115.1(18) . .
C256 C251 C231 121.6(19) . .
C253 C252 C251 120.0 . .
C253 C252 H252 120.0 . .
C251 C252 H252 120.0 . .
C252 C253 C254 120.0 . .
C252 C253 H253 120.0 . .
C254 C253 H253 120.0 . .
C253 C254 C255 120.0 . .
C253 C254 H254 120.0 . .
C255 C254 H254 120.0 . .
C256 C255 C254 120.0 . .
C256 C255 H255 120.0 . .
C254 C255 H255 120.0 . .
C255 C256 C251 120.0 . .
C255 C256 H256 120.0 . .
C251 C256 H256 120.0 . .
C258 C257 C262 120.0 . .
C258 C257 C225 121.6(16) . .
C262 C257 C225 118.4(16) . .
C259 C258 C257 120.0 . .
C259 C258 H258 120.0 . .
C257 C258 H258 120.0 . .
C258 C259 C260 120.0 . .
C258 C259 H259 120.0 . .
C260 C259 H259 120.0 . .
C261 C260 C259 120.0 . .
C261 C260 H260 120.0 . .
C259 C260 H260 120.0 . .
C260 C261 C262 120.0 . .
C260 C261 H261 120.0 . .
C262 C261 H261 120.0 . .
C261 C262 C257 120.0 . .
C261 C262 H262 120.0 . .
C257 C262 H262 120.0 . .
C264 C263 C268 120.0 . .
C264 C263 C230 119.3(17) . .
C268 C263 C230 119.1(17) . .
C263 C264 C265 120.0 . .
C263 C264 H264 120.0 . .
C265 C264 H264 120.0 . .
C264 C265 C266 120.0 . .
C264 C265 H265 120.0 . .
C266 C265 H265 120.0 . .
C267 C266 C265 120.0 . .
C267 C266 H266 120.0 . .
C265 C266 H266 120.0 . .
C266 C267 C268 120.0 . .
C266 C267 H267 120.0 . .
C268 C267 H267 120.0 . .
C267 C268 C263 120.0 . .
C267 C268 H268 120.0 . .
C263 C268 H268 120.0 . .
C22A C21A C26A 120.0 . .
C22A C21A C20A 112.8(17) . .
C26A C21A C20A 127.2(17) . .
C23A C22A C21A 120.0 . .
C24A C23A C22A 120.0 . .
C23A C24A C25A 120.0 . .
C26A C25A C24A 120.0 . .
C25A C26A C21A 120.0 . .
O18 C277 C278 112(3) . .
O18 C277 H27A 109.1 . .
C278 C277 H27A 109.1 . .
O18 C277 H27B 109.1 . .
C278 C277 H27B 109.1 . .
H27A C277 H27B 107.8 . .
C277 C278 H27C 109.5 . .
C277 C278 H27D 109.5 . .
H27C C278 H27D 109.5 . .
C277 C278 H27E 109.5 . .
H27C C278 H27E 109.5 . .
H27D C278 H27E 109.5 . .
C280 C279 O18 104(3) . .
C280 C279 H27F 110.9 . .
O18 C279 H27F 110.9 . .
C280 C279 H27G 110.9 . .
O18 C279 H27G 110.9 . .
H27F C279 H27G 108.9 . .
C279 C280 H28C 109.5 . .
C279 C280 H28D 109.5 . .
H28C C280 H28D 109.5 . .
C279 C280 H28E 109.5 . .
H28C C280 H28E 109.5 . .
H28D C280 H28E 109.5 . .
C901 C900 O17 115.1(19) . .
C901 C900 H90X 108.5 . .
O17 C900 H90X 108.5 . .
C901 C900 H90Y 108.5 . .
O17 C900 H90Y 108.5 . .
H90X C900 H90Y 107.5 . .
C900 C901 H90A 109.5 . .
C900 C901 H90B 109.5 . .
H90A C901 H90B 109.5 . .
C900 C901 H90C 109.5 . .
H90A C901 H90C 109.5 . .
H90B C901 H90C 109.5 . .
O17 C902 C903 119(2) . .
O17 C902 H90U 107.6 . .
C903 C902 H90U 107.6 . .
O17 C902 H90V 107.6 . .
C903 C902 H90V 107.6 . .
H90U C902 H90V 107.0 . .
C902 C903 H90D 109.5 . .
C902 C903 H90E 109.5 . .
H90D C903 H90E 109.5 . .
C902 C903 H90F 109.5 . .
H90D C903 H90F 109.5 . .
H90E C903 H90F 109.5 . .
N13 C955 N14 104.2(11) . .
N13 C955 Pd3 124.4(9) . .
N14 C955 Pd3 131.4(10) . .
C117 N1 C113 117.9(9) . .
C117 N1 Pd1 122.6(7) . .
C113 N1 Pd1 119.5(7) . .
C123 N3 C127 119.5(12) . .
C123 N3 Pd3 119.5(8) . .
C127 N3 Pd3 120.9(10) . .
C132 N4 C128 118.7(12) . .
C132 N4 Pd4 121.7(10) . .
C128 N4 Pd4 118.5(9) . .
C133 N5 C137 118.5(8) . .
C133 N5 Pd5 119.5(6) . .
C137 N5 Pd5 122.0(7) . .
C138 N6 C142 120.2(10) . .
C138 N6 Pd6 119.4(8) . .
C142 N6 Pd6 119.6(8) . .
C147 N7 C143 117.2(8) . .
C147 N7 Pd7 120.0(6) . .
C143 N7 Pd7 122.8(7) . .
C148 N8 C152 115.7(11) . .
C148 N8 Pd8 122.2(9) . .
C152 N8 Pd8 121.6(9) . .
C89 N9 C90 110.7(10) . .
C89 N9 C60 124.3(9) . .
C90 N9 C60 124.9(9) . .
C89 N10 C91 110.8(9) . .
C89 N10 C153 126.4(9) . .
C91 N10 C153 122.6(9) . .
C92 N11 C93 110.4(8) . .
C92 N11 C64 124.5(8) . .
C93 N11 C64 125.0(8) . .
C92 N12 C94 110.2(8) . .
C92 N12 C162 128.2(8) . .
C94 N12 C162 121.6(8) . .
C955 N13 C96 111.6(11) . .
C955 N13 C68 123.6(10) . .
C96 N13 C68 124.8(12) . .
C955 N14 C97 110.7(11) . .
C955 N14 C171 127.0(12) . .
C97 N14 C171 122.1(12) . .
C98 N15 C100 110.6(9) . .
C98 N15 C72 124.9(10) . .
C100 N15 C72 124.5(9) . .
C98 N16 C99 109.1(9) . .
C98 N16 C180 127.6(9) . .
C99 N16 C180 123.2(9) . .
C101 N17 C102 108.6(8) . .
C101 N17 C76 124.9(8) . .
C102 N17 C76 126.5(8) . .
C101 N18 C103 110.9(8) . .
C101 N18 C189 124.3(8) . .
C103 N18 C189 124.8(8) . .
C104 N19 C105 108.0(7) . .
C104 N19 C80 125.7(7) . .
C105 N19 C80 126.3(8) . .
C104 N20 C106 108.5(8) . .
C104 N20 C198 126.9(7) . .
C106 N20 C198 124.3(7) . .
C107 N21 C108 112.0(9) . .
C107 N21 C84 122.5(8) . .
C108 N21 C84 125.5(8) . .
C107 N22 C109 109.9(8) . .
C107 N22 C207 125.5(8) . .
C109 N22 C207 124.4(9) . .
C110 N23 C111 110.5(8) . .
C110 N23 C88 124.0(9) . .
C111 N23 C88 125.3(9) . .
C110 N24 C112 110.1(8) . .
C110 N24 C216 125.5(9) . .
C112 N24 C216 123.7(8) . .
C5 O1 C57 114.7(8) . .
C13 O2 C61 114.9(7) . .
C200 O3 C65 114.7(8) . .
C27 O4 C69 115.0(7) . .
C34 O5 C73 115.7(7) . .
C41 O6 C77 116.3(7) . .
C48 O7 C81 114.9(8) . .
C55 O8 C85 116.6(8) . .
C2 O9 C225 118.5(13) . .
C20B O10B C10 130(2) . .
C2BB O11 C24 116(3) . .
C24 O11 C20A 118.8(14) . .
C31 O12 C228 118.8(9) . .
C229 O13 C38 117.6(10) . .
C45 O14 C230 120.8(14) . .
C231 O15 C52 120.6(18) . .
C17 O16 C238 119.5(11) . .
C902 O17 C900 120.7(17) . .
C277 O18 C279 117(2) . .
C89 Pd1 N1 177.3(4) . .
C89 Pd1 Cl2 88.3(3) . .
N1 Pd1 Cl2 91.6(2) . .
C89 Pd1 Cl1 90.0(3) . .
N1 Pd1 Cl1 90.0(2) . .
Cl2 Pd1 Cl1 177.13(11) . .
C92 Pd2 N2A 166.5(5) . .
C92 Pd2 N2B 164.7(8) . .
C92 Pd2 Cl4 89.2(3) . .
N2A Pd2 Cl4 102.3(5) . .
N2B Pd2 Cl4 76.8(7) . .
C92 Pd2 Cl5 88.5(3) . .
N2A Pd2 Cl5 79.8(5) . .
N2B Pd2 Cl5 105.3(8) . .
Cl4 Pd2 Cl5 177.16(16) . .
C955 Pd3 N3 176.5(5) . .
C955 Pd3 Cl8 88.5(3) . .
N3 Pd3 Cl8 91.8(3) . .
C955 Pd3 Cl7 89.4(3) . .
N3 Pd3 Cl7 90.2(3) . .
Cl8 Pd3 Cl7 177.01(12) . .
C98 Pd4 N4 172.4(4) . .
C98 Pd4 Cl10 89.2(3) . .
N4 Pd4 Cl10 91.9(3) . .
C98 Pd4 Cl11 87.5(3) . .
N4 Pd4 Cl11 91.1(3) . .
Cl10 Pd4 Cl11 176.46(12) . .
C101 Pd5 N5 177.0(4) . .
C101 Pd5 Cl14 89.0(3) . .
N5 Pd5 Cl14 90.8(2) . .
C101 Pd5 Cl13 90.0(3) . .
N5 Pd5 Cl13 90.2(2) . .
Cl14 Pd5 Cl13 178.79(9) . .
C104 Pd6 N6 174.4(4) . .
C104 Pd6 Cl17 86.9(3) . .
N6 Pd6 Cl17 91.3(3) . .
C104 Pd6 Cl16 89.0(3) . .
N6 Pd6 Cl16 92.3(3) . .
Cl17 Pd6 Cl16 174.32(11) . .
C107 Pd7 N7 175.3(4) . .
C107 Pd7 Cl20 88.2(3) . .
N7 Pd7 Cl20 91.3(2) . .
C107 Pd7 Cl19 90.2(3) . .
N7 Pd7 Cl19 90.3(2) . .
Cl20 Pd7 Cl19 178.19(10) . .
C110 Pd8 N8 175.6(4) . .
C110 Pd8 Cl23 88.1(3) . .
N8 Pd8 Cl23 90.9(3) . .
C110 Pd8 Cl22 88.3(3) . .
N8 Pd8 Cl22 92.6(3) . .
Cl23 Pd8 Cl22 175.48(12) . .
C1B N2B C5B 116(3) . .
C1B N2B Pd2 124(2) . .
C5B N2B Pd2 116(2) . .
N2B C1B C2B 126(3) . .
N2B C1B H1B 117.1 . .
C2B C1B H1B 117.1 . .
C1B C2B C3B 119(4) . .
C1B C2B H2B 120.6 . .
C3B C2B H2B 120.7 . .
C2B C3B C4B 121(4) . .
C2B C3B H3B 119.4 . .
C4B C3B H3B 119.5 . .
C3B C4B C5B 110(4) . .
C3B C4B Cl6B 128(4) . .
C5B C4B Cl6B 122(4) . .
N2B C5B C4B 124(4) . .
N2B C5B H5B 117.8 . .
C4B C5B H5B 117.8 . .
O10B C20B C21B 118(3) . .
C21B C22B C23B 125(4) . .
C22B C21B C26B 125(3) . .
C22B C21B C20B 119(3) . .
C26B C21B C20B 116(3) . .
C24B C25B C26B 117(3) . .
C22B C23B C24B 123(3) . .
C21B C26B C25B 114(3) . .
C25B C24B C23B 115(3) . .
O10A C2AA C4AA 107(2) . .
C6AA C3AA C4AA 102.6(12) 3_656 .
C6AA C3AA C8AA 18.1(13) 3_656 .
C4AA C3AA C8AA 120.0 . .
C6AA C3AA C7AA 58.1(12) 3_656 3_656
C4AA C3AA C7AA 44.6(7) . 3_656
C8AA C3AA C7AA 75.6(7) . 3_656
C7AA C4AA C3AA 77.3(12) 3_656 .
C7AA C4AA C5AA 43.0(12) 3_656 .
C3AA C4AA C5AA 120.0 . .
C7AA C4AA C2AA 162(2) 3_656 .
C3AA C4AA C2AA 119.0(16) . .
C5AA C4AA C2AA 120.9(16) . .
C7AA C4AA C6AA 43.0(9) 3_656 3_656
C3AA C4AA C6AA 34.3(9) . 3_656
C5AA C4AA C6AA 85.8(9) . 3_656
C2AA C4AA C6AA 152.7(17) . 3_656
C7AA C5AA C8AA 82.1(18) 3_656 3_656
C7AA C5AA C4AA 55.0(15) 3_656 .
C8AA C5AA C4AA 137.0(14) 3_656 .
C7AA C5AA C6AA 65.5(15) 3_656 .
C8AA C5AA C6AA 18.1(15) 3_656 .
C4AA C5AA C6AA 120.0 . .
C8AA C6AA C3AA 112(4) 3_656 3_656
C8AA C6AA C7AA 89(4) 3_656 3_656
C3AA C6AA C7AA 154(2) 3_656 3_656
C8AA C6AA C7AA 162(5) 3_656 .
C3AA C6AA C7AA 77.4(13) 3_656 .
C7AA C6AA C7AA 79.0(9) 3_656 .
C8AA C6AA C5AA 50(4) 3_656 .
C3AA C6AA C5AA 161.9(14) 3_656 .
C7AA C6AA C5AA 41.3(9) 3_656 .
C7AA C6AA C5AA 120.0 . .
C8AA C6AA C4AA 152(5) 3_656 3_656
C3AA C6AA C4AA 43.0(9) 3_656 3_656
C7AA C6AA C4AA 112.8(18) 3_656 3_656
C7AA C6AA C4AA 34.3(14) . 3_656
C5AA C6AA C4AA 154.0(14) . 3_656
C5AA C7AA C4AA 82.1(15) 3_656 3_656
C5AA C7AA C6AA 73(2) 3_656 3_656
C4AA C7AA C6AA 154(3) 3_656 3_656
C5AA C7AA C8AA 55(2) 3_656 .
C4AA C7AA C8AA 137(3) 3_656 .
C6AA C7AA C8AA 19.5(10) 3_656 .
C5AA C7AA C6AA 172(3) 3_656 .
C4AA C7AA C6AA 103(3) 3_656 .
C6AA C7AA C6AA 101.0(9) 3_656 .
C8AA C7AA C6AA 120.0 . .
C5AA C7AA C3AA 140(3) 3_656 3_656
C4AA C7AA C3AA 58(2) 3_656 3_656
C6AA C7AA C3AA 144.4(16) 3_656 3_656
C8AA C7AA C3AA 163.9(7) . 3_656
C6AA C7AA C3AA 44.6(7) . 3_656
C5AA C7AA C7AA 125(3) 3_656 3_656
C4AA C7AA C7AA 150(3) 3_656 3_656
C6AA C7AA C7AA 52.3(7) 3_656 3_656
C8AA C7AA C7AA 71.4(9) . 3_656
C6AA C7AA C7AA 48.7(9) . 3_656
C3AA C7AA C7AA 92.8(11) 3_656 3_656
C5AA C7AA C8AA 167(4) 3_656 3_656
C4AA C7AA C8AA 105(2) 3_656 3_656
C6AA C7AA C8AA 97.9(12) 3_656 3_656
C8AA C7AA C8AA 117.2(10) . 3_656
C6AA C7AA C8AA 4.4(13) . 3_656
C3AA C7AA C8AA 47.1(8) 3_656 3_656
C7AA C7AA C8AA 45.8(6) 3_656 3_656
C6AA C8AA C5AA 112(5) 3_656 3_656
C6AA C8AA C7AA 72(4) 3_656 .
C5AA C8AA C7AA 43.0(18) 3_656 .
C6AA C8AA C3AA 50(4) 3_656 .
C5AA C8AA C3AA 161.9(19) 3_656 .
C7AA C8AA C3AA 120.0 . .
C6AA C8AA C7AA 13(4) 3_656 3_656
C5AA C8AA C7AA 105(2) 3_656 3_656
C7AA C8AA C7AA 62.8(8) . 3_656
C3AA C8AA C7AA 57.3(8) . 3_656
C2AA O10A C10 117.9(18) . .
C4BB C3BB C8BB 120.0 . .
C3BB C4BB C5BB 120.0 . .
C6BB C5BB C4BB 120.0 . .
C7BB C6BB C5BB 120.0 . .
C6BB C7BB C8BB 120.0 . .
C7BB C8BB C3BB 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.392(14) .
C1 C2 1.401(14) .
C1 H1 0.9500 .
C002 C201 1.365(16) .
C002 C199 1.385(14) .
C002 H002 0.9500 .
C2 C3 1.347(15) .
C2 O9 1.373(13) .
C3 C4 1.380(15) .
C3 H3 0.9500 .
C4 C5 1.384(15) .
C4 C56 1.501(15) .
C5 C6 1.389(14) .
C5 O1 1.390(12) .
C6 C7 1.492(13) .
C7 C8 1.537(12) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.375(14) .
C8 C13 1.387(13) .
C9 C10 1.413(15) .
C9 H9 0.9500 .
C10 C11 1.356(15) .
C10 O10B 1.40(3) .
C10 O10A 1.46(2) .
C11 C12 1.386(14) .
C11 H11 0.9500 .
C12 C13 1.403(12) .
C12 C14 1.507(14) .
C13 O2 1.390(12) .
C14 C15 1.492(13) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.391(14) .
C15 C200 1.409(13) .
C16 C17 1.367(14) .
C16 H16 0.9500 .
C17 O16 1.367(13) .
C17 C18 1.400(14) .
C18 C19 1.384(14) .
C18 H18 0.9500 .
C19 C200 1.407(13) .
C19 C21 1.510(13) .
C21 C22 1.508(15) .
C21 H21X 0.9900 .
C21 H21Y 0.9900 .
C22 C23 1.374(15) .
C22 C27 1.411(14) .
C23 C24 1.389(15) .
C23 H23 0.9500 .
C24 C25 1.369(15) .
C24 O11 1.408(13) .
C25 C26 1.377(14) .
C25 H25 0.9500 .
C26 C27 1.390(13) .
C26 C28 1.514(14) .
C27 O4 1.386(12) .
C28 C29 1.498(14) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.382(14) .
C29 C34 1.402(13) .
C30 C31 1.373(14) .
C30 H30 0.9500 .
C31 O12 1.373(12) .
C31 C32 1.379(13) .
C32 C33 1.369(13) .
C32 H32 0.9500 .
C33 C34 1.404(14) .
C33 C35 1.521(13) .
C34 O5 1.390(11) .
C35 C36 1.520(12) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C41 1.369(12) .
C36 C37 1.391(13) .
C37 C38 1.387(13) .
C37 H37 0.9500 .
C38 C39 1.383(13) .
C38 O13 1.394(12) .
C39 C40 1.388(13) .
C39 H39 0.9500 .
C40 C41 1.391(12) .
C40 C42 1.513(12) .
C41 O6 1.399(10) .
C42 C43 1.513(12) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.370(14) .
C43 C48 1.398(13) .
C44 C45 1.389(14) .
C44 H44 0.9500 .
C45 O14 1.357(13) .
C45 C46 1.408(15) .
C46 C47 1.359(15) .
C46 H46 0.9500 .
C47 C48 1.396(13) .
C47 C49 1.520(13) .
C48 O7 1.372(12) .
C49 C50 1.497(14) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C51 1.384(14) .
C50 C55 1.401(14) .
C51 C52 1.399(15) .
C51 H51 0.9500 .
C52 C53 1.364(16) .
C52 O15 1.378(15) .
C53 C54 1.384(15) .
C53 H53 0.9500 .
C54 C55 1.393(14) .
C54 C56 1.514(14) .
C55 O8 1.366(12) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 O1 1.462(11) .
C57 C58 1.504(15) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 C59 1.517(15) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 C60 1.520(14) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 N9 1.456(14) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 O2 1.434(11) .
C61 C62 1.506(14) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C63 1.480(15) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.484(16) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 N11 1.478(12) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 O3 1.450(12) .
C65 C66 1.491(14) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 C67 1.523(15) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 C68 1.532(15) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 N13 1.466(14) .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
C69 O4 1.426(10) .
C69 C70 1.501(14) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 C71 1.504(14) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C72 1.528(16) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 N15 1.461(12) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 O5 1.444(11) .
C73 C74 1.517(13) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 C75 1.535(13) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75 C76 1.524(12) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 N17 1.449(12) .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C77 O6 1.454(10) .
C77 C78 1.508(13) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C78 C79 1.513(12) .
C78 H78A 0.9900 .
C78 H78B 0.9900 .
C79 C80 1.501(13) .
C79 H79A 0.9900 .
C79 H79B 0.9900 .
C80 N19 1.460(11) .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
C81 O7 1.444(11) .
C81 C82 1.519(14) .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C82 C83 1.539(14) .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C83 C84 1.521(13) .
C83 H83A 0.9900 .
C83 H83B 0.9900 .
C84 N21 1.493(12) .
C84 H84A 0.9900 .
C84 H84B 0.9900 .
C85 O8 1.441(11) .
C85 C86 1.444(16) .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
C86 C87 1.431(17) .
C86 H86A 0.9900 .
C86 H86B 0.9900 .
C87 C88 1.503(17) .
C87 H87A 0.9900 .
C87 H87B 0.9900 .
C88 N23 1.459(12) .
C88 H88A 0.9900 .
C88 H88B 0.9900 .
C89 N10 1.340(13) .
C89 N9 1.343(13) .
C89 Pd1 1.952(11) .
C90 C91 1.330(15) .
C90 N9 1.398(13) .
C90 H90 0.9500 .
C91 N10 1.400(13) .
C91 H91 0.9500 .
C92 N12 1.336(12) .
C92 N11 1.349(12) .
C92 Pd2 1.957(10) .
C93 C94 1.355(14) .
C93 N11 1.384(11) .
C93 H93 0.9500 .
C94 N12 1.374(12) .
C94 H94 0.9500 .
C96 C97 1.333(18) .
C96 N13 1.363(14) .
C96 H96 0.9500 .
C97 N14 1.374(16) .
C97 H97 0.9500 .
C98 N15 1.328(12) .
C98 N16 1.355(13) .
C98 Pd4 1.957(11) .
C99 C100 1.343(15) .
C99 N16 1.392(14) .
C99 H99 0.9500 .
C100 N15 1.394(13) .
C100 H100 0.9500 .
C101 N18 1.342(12) .
C101 N17 1.368(11) .
C101 Pd5 1.970(9) .
C102 C103 1.325(13) .
C102 N17 1.401(11) .
C102 H102 0.9500 .
C103 N18 1.380(11) .
C103 H103 0.9500 .
C104 N19 1.332(11) .
C104 N20 1.339(10) .
C104 Pd6 1.985(9) .
C105 C106 1.331(13) .
C105 N19 1.387(11) .
C105 H105 0.9500 .
C106 N20 1.381(11) .
C106 H106 0.9500 .
C107 N21 1.332(11) .
C107 N22 1.359(12) .
C107 Pd7 1.950(10) .
C108 C109 1.345(14) .
C108 N21 1.373(12) .
C108 H108 0.9500 .
C109 N22 1.396(12) .
C109 H109 0.9500 .
C110 N24 1.344(12) .
C110 N23 1.348(12) .
C110 Pd8 1.948(10) .
C111 C112 1.314(14) .
C111 N23 1.380(12) .
C111 H111 0.9500 .
C112 N24 1.366(12) .
C112 H112 0.9500 .
C113 N1 1.336(12) .
C113 C114 1.382(13) .
C113 H113 0.9500 .
C114 C115 1.382(13) .
C114 Cl3 1.709(10) .
C115 C116 1.363(15) .
C115 H115 0.9500 .
C116 C117 1.368(15) .
C116 H116 0.9500 .
C117 N1 1.335(12) .
C117 H117 0.9500 .
N2A C1A 1.3900 .
N2A C5A 1.3900 .
N2A Pd2 2.089(10) .
C1A C2A 1.3900 .
C1A H1A 0.9500 .
C2A C3A 1.3900 .
C2A H2A 0.9500 .
C3A C4A 1.3900 .
C3A H3A 0.9500 .
C4A C5A 1.3900 .
C4A Cl6A 1.539(18) .
C5A H5A 0.9500 .
C123 N3 1.310(14) .
C123 C124 1.401(17) .
C124 C125 1.400(16) .
C124 Cl9 1.692(13) .
C125 C126 1.348(18) .
C125 H125 0.9500 .
C126 C127 1.327(19) .
C126 H126 0.9500 .
C127 N3 1.363(14) .
C127 H127 0.9500 .
C128 N4 1.340(15) .
C128 C129 1.360(17) .
C128 H128 0.9500 .
C129 C130 1.33(2) .
C129 H129 0.9500 .
C130 C131 1.43(2) .
C130 H130 0.9500 .
C131 C132 1.374(17) .
C131 Cl12 1.741(16) .
C132 N4 1.324(16) .
C132 H132 0.9500 .
C133 N5 1.321(11) .
C133 C134 1.387(12) .
C133 H133 0.9500 .
C134 C135 1.372(13) .
C134 Cl15 1.726(9) .
C135 C136 1.378(14) .
C135 H135 0.9500 .
C136 C137 1.369(14) .
C136 H136 0.9500 .
C137 N5 1.348(11) .
C137 H137 0.9500 .
C138 N6 1.331(14) .
C138 C139 1.433(16) .
C138 H138 0.9500 .
C139 C140 1.382(18) .
C139 Cl18 1.692(14) .
C140 C141 1.338(18) .
C140 H140 0.9500 .
C141 C142 1.416(16) .
C141 H141 0.9500 .
C142 N6 1.345(14) .
C142 H142 0.9500 .
C143 N7 1.360(11) .
C143 C144 1.371(13) .
C143 H143 0.9500 .
C144 C145 1.362(14) .
C144 H144 0.9500 .
C145 C146 1.375(13) .
C145 H145 0.9500 .
C146 C147 1.364(13) .
C146 Cl21 1.732(10) .
C147 N7 1.333(11) .
C147 H147 0.9500 .
C148 N8 1.338(15) .
C148 C149 1.373(16) .
C148 H148 0.9500 .
C149 C150 1.39(2) .
C149 Cl24 1.714(15) .
C150 C151 1.39(2) .
C150 H150 0.9500 .
C151 C152 1.355(18) .
C151 H151 0.9500 .
C152 N8 1.343(15) .
C152 H152 0.9500 .
C153 C154 1.403(15) .
C153 C158 1.405(15) .
C153 N10 1.440(13) .
C154 C155 1.407(16) .
C154 C159 1.522(16) .
C155 C156 1.385(16) .
C155 H155 0.9500 .
C156 C157 1.375(16) .
C156 C160 1.507(16) .
C157 C158 1.384(15) .
C157 H157 0.9500 .
C158 C161 1.547(14) .
C159 H15A 0.9800 .
C159 H15B 0.9800 .
C159 H15C 0.9800 .
C160 H16A 0.9800 .
C160 H16B 0.9800 .
C160 H16C 0.9800 .
C161 H16D 0.9800 .
C161 H16E 0.9800 .
C161 H16F 0.9800 .
C162 C167 1.382(13) .
C162 C163 1.390(14) .
C162 N12 1.446(12) .
C163 C164 1.380(14) .
C163 C168 1.526(15) .
C164 C165 1.402(16) .
C164 H164 0.9500 .
C165 C166 1.365(15) .
C165 C169 1.520(14) .
C166 C167 1.390(14) .
C166 H166 0.9500 .
C167 C170 1.473(16) .
C168 H16G 0.9800 .
C168 H16H 0.9800 .
C168 H16I 0.9800 .
C169 H16J 0.9800 .
C169 H16K 0.9800 .
C169 H16L 0.9800 .
C170 H17A 0.9800 .
C170 H17B 0.9800 .
C170 H17C 0.9800 .
C171 C176 1.399(16) .
C171 C172 1.42(2) .
C171 N14 1.451(17) .
C172 C173 1.35(2) .
C172 C177 1.549(18) .
C173 C174 1.40(2) .
C173 H173 0.9500 .
C174 C175 1.39(2) .
C174 C178 1.50(2) .
C175 C176 1.380(19) .
C175 H175 0.9500 .
C176 C179 1.496(18) .
C177 H17D 0.9800 .
C177 H17E 0.9800 .
C177 H17F 0.9800 .
C178 H17G 0.9800 .
C178 H17H 0.9800 .
C178 H17I 0.9800 .
C179 H17J 0.9800 .
C179 H17K 0.9800 .
C179 H17L 0.9800 .
C180 C181 1.373(14) .
C180 C185 1.374(15) .
C180 N16 1.462(13) .
C181 C182 1.406(15) .
C181 C186 1.508(16) .
C182 C183 1.368(16) .
C182 H182 0.9500 .
C183 C184 1.373(15) .
C183 C187 1.519(15) .
C184 C185 1.404(14) .
C184 H184 0.9500 .
C185 C188 1.516(14) .
C186 H18A 0.9800 .
C186 H18B 0.9800 .
C186 H18C 0.9800 .
C187 H18D 0.9800 .
C187 H18E 0.9800 .
C187 H18F 0.9800 .
C188 H18G 0.9800 .
C188 H18H 0.9800 .
C188 H18I 0.9800 .
C189 C194 1.388(13) .
C189 C190 1.406(14) .
C189 N18 1.463(12) .
C190 C191 1.382(15) .
C190 C195 1.504(14) .
C191 C192 1.378(16) .
C191 H191 0.9500 .
C192 C193 1.371(16) .
C192 C196 1.506(17) .
C193 C194 1.383(14) .
C193 H193 0.9500 .
C194 C197 1.499(14) .
C195 H19A 0.9800 .
C195 H19B 0.9800 .
C195 H19C 0.9800 .
C196 H19D 0.9800 .
C196 H19E 0.9800 .
C196 H19F 0.9800 .
C197 H19G 0.9800 .
C197 H19H 0.9800 .
C197 H19I 0.9800 .
C198 C203 1.365(13) .
C198 C199 1.405(13) .
C198 N20 1.442(11) .
C199 C204 1.522(15) .
C200 O3 1.381(12) .
C201 C202 1.399(16) .
C201 C205 1.525(15) .
C202 C203 1.390(13) .
C202 H202 0.9500 .
C203 C206 1.496(13) .
C204 H20A 0.9800 .
C204 H20B 0.9800 .
C204 H20C 0.9800 .
C205 H20D 0.9800 .
C205 H20E 0.9800 .
C205 H20F 0.9800 .
C206 H20G 0.9800 .
C206 H20H 0.9800 .
C206 H20I 0.9800 .
C207 C208 1.408(13) .
C207 C212 1.416(13) .
C207 N22 1.425(12) .
C208 C209 1.392(15) .
C208 C213 1.513(14) .
C209 C210 1.393(16) .
C209 H209 0.9500 .
C210 C211 1.369(15) .
C210 C214 1.535(18) .
C211 C212 1.368(15) .
C211 H211 0.9500 .
C212 C215 1.502(14) .
C213 H21A 0.9800 .
C213 H21B 0.9800 .
C213 H21C 0.9800 .
C214 H21D 0.9800 .
C214 H21E 0.9800 .
C214 H21F 0.9800 .
C215 H21G 0.9800 .
C215 H21H 0.9800 .
C215 H21I 0.9800 .
C216 C221 1.374(16) .
C216 C217 1.401(14) .
C216 N24 1.456(12) .
C217 C218 1.408(14) .
C217 C222 1.497(15) .
C218 C219 1.340(17) .
C218 H218 0.9500 .
C219 C220 1.373(18) .
C219 C223 1.518(16) .
C220 C221 1.426(17) .
C220 H220 0.9500 .
C221 C224 1.508(17) .
C222 H22A 0.9800 .
C222 H22B 0.9800 .
C222 H22C 0.9800 .
C223 H22D 0.9800 .
C223 H22E 0.9800 .
C223 H22F 0.9800 .
C224 H22G 0.9800 .
C224 H22H 0.9800 .
C224 H22I 0.9800 .
C225 O9 1.39(2) .
C225 C257 1.45(2) .
C225 H22J 0.9900 .
C225 H22K 0.9900 .
C20A O11 1.41(3) .
C20A C21A 1.53(3) .
C228 O12 1.414(14) .
C228 C245 1.491(18) .
C228 H22L 0.9900 .
C228 H22M 0.9900 .
C229 O13 1.358(17) .
C229 C232 1.48(2) .
C229 H22N 0.9900 .
C229 H22O 0.9900 .
C230 O14 1.44(3) .
C230 C263 1.52(3) .
C230 H23A 0.9900 .
C230 H23B 0.9900 .
C231 O15 1.17(3) .
C231 C251 1.65(2) .
C231 H23C 0.9900 .
C231 H23D 0.9900 .
C232 C237 1.38(2) .
C232 C233 1.42(2) .
C233 C234 1.42(2) .
C233 H233 0.9500 .
C234 C235 1.44(2) .
C234 H234 0.9500 .
C235 C236 1.27(2) .
C235 H235 0.9500 .
C236 C237 1.48(2) .
C236 H236 0.9500 .
C237 H237 0.9500 .
C238 O16 1.429(17) .
C238 C239 1.48(2) .
C238 H23E 0.9900 .
C238 H23F 0.9900 .
C239 C244 1.34(2) .
C239 C240 1.36(2) .
C240 C241 1.36(2) .
C240 H240 0.9500 .
C241 C242 1.31(2) .
C241 H241 0.9500 .
C242 C243 1.39(2) .
C242 H242 0.9500 .
C243 C244 1.46(2) .
C243 H243 0.9500 .
C244 H244 0.9500 .
C245 C246 1.362(18) .
C245 C250 1.415(18) .
C246 C247 1.389(18) .
C246 H246 0.9500 .
C247 C248 1.311(18) .
C247 H247 0.9500 .
C248 C249 1.327(17) .
C248 H248 0.9500 .
C249 C250 1.437(18) .
C249 H249 0.9500 .
C250 H250 0.9500 .
C251 C252 1.3900 .
C251 C256 1.3900 .
C252 C253 1.3900 .
C252 H252 0.9500 .
C253 C254 1.3900 .
C253 H253 0.9500 .
C254 C255 1.3900 .
C254 H254 0.9500 .
C255 C256 1.3900 .
C255 H255 0.9500 .
C256 H256 0.9500 .
C257 C258 1.3900 .
C257 C262 1.3900 .
C258 C259 1.3900 .
C258 H258 0.9500 .
C259 C260 1.3900 .
C259 H259 0.9500 .
C260 C261 1.3900 .
C260 H260 0.9500 .
C261 C262 1.3900 .
C261 H261 0.9500 .
C262 H262 0.9500 .
C263 C264 1.3900 .
C263 C268 1.3900 .
C264 C265 1.3900 .
C264 H264 0.9500 .
C265 C266 1.3900 .
C265 H265 0.9500 .
C266 C267 1.3900 .
C266 H266 0.9500 .
C267 C268 1.3900 .
C267 H267 0.9500 .
C268 H268 0.9500 .
C21A C22A 1.3900 .
C21A C26A 1.3900 .
C22A C23A 1.3900 .
C23A C24A 1.3900 .
C24A C25A 1.3900 .
C25A C26A 1.3900 .
C277 O18 1.22(3) .
C277 C278 1.59(3) .
C277 H27A 0.9900 .
C277 H27B 0.9900 .
C278 H27C 0.9800 .
C278 H27D 0.9800 .
C278 H27E 0.9800 .
C279 C280 1.24(3) .
C279 O18 1.75(4) .
C279 H27F 0.9900 .
C279 H27G 0.9900 .
C280 H28C 0.9800 .
C280 H28D 0.9800 .
C280 H28E 0.9800 .
C304 C801 0.93(7) .
C300 C301 1.59(4) .
C303 C302 1.68(4) .
C900 C901 1.31(2) .
C900 O17 1.44(2) .
C900 H90X 0.9900 .
C900 H90Y 0.9900 .
C901 H90A 0.9800 .
C901 H90B 0.9800 .
C901 H90C 0.9800 .
C902 O17 1.33(2) .
C902 C903 1.48(2) .
C902 H90U 0.9900 .
C902 H90V 0.9900 .
C903 H90D 0.9800 .
C903 H90E 0.9800 .
C903 H90F 0.9800 .
C955 N13 1.339(15) .
C955 N14 1.348(14) .
C955 Pd3 1.949(12) .
N1 Pd1 2.094(8) .
N3 Pd3 2.083(10) .
N4 Pd4 2.104(11) .
N5 Pd5 2.107(7) .
N6 Pd6 2.127(9) .
N7 Pd7 2.097(8) .
N8 Pd8 2.118(9) .
O10B C20B 1.27(3) .
O11 C2BB 1.21(6) .
O500 C5BB 1.72(19) 3_656
Cl1 Pd1 2.308(3) .
Cl2 Pd1 2.297(3) .
Cl4 Pd2 2.278(5) .
Cl5 Pd2 2.281(5) .
Cl7 Pd3 2.307(3) .
Cl8 Pd3 2.300(3) .
Cl10 Pd4 2.299(3) .
Cl11 Pd4 2.302(3) .
Cl13 Pd5 2.301(3) .
Cl14 Pd5 2.297(3) .
Cl16 Pd6 2.311(3) .
Cl17 Pd6 2.308(3) .
Cl19 Pd7 2.313(2) .
Cl20 Pd7 2.300(2) .
Cl22 Pd8 2.304(4) .
Cl23 Pd8 2.302(3) .
Pd2 N2B 2.17(3) .
N2B C1B 1.33(3) .
N2B C5B 1.37(4) .
C1B C2B 1.35(4) .
C1B H1B 0.9500 .
C2B C3B 1.36(5) .
C2B H2B 0.9500 .
C3B C4B 1.51(5) .
C3B H3B 0.9500 .
C4B C5B 1.51(5) .
C4B Cl6B 1.59(5) .
C5B H5B 0.9500 .
C20B C21B 1.65(4) .
C22B C21B 1.19(4) .
C22B C23B 1.30(4) .
C21B C26B 1.37(4) .
C25B C24B 1.39(4) .
C25B C26B 1.59(4) .
C23B C24B 1.44(4) .
C2AA O10A 1.44(3) .
C2AA C4AA 1.50(3) .
C3AA C6AA 1.15(3) 3_656
C3AA C4AA 1.3900 .
C3AA C8AA 1.3900 .
C3AA C7AA 1.60(3) 3_656
C4AA C7AA 1.15(2) 3_656
C4AA C5AA 1.3900 .
C4AA C6AA 1.99(2) 3_656
C5AA C7AA 0.96(2) 3_656
C5AA C8AA 1.15(3) 3_656
C5AA C6AA 1.3900 .
C6AA C8AA 0.47(3) 3_656
C6AA C7AA 1.32(3) 3_656
C6AA C7AA 1.3900 .
C7AA C8AA 1.3900 .
C7AA C7AA 1.73(2) 3_656
C7AA C8AA 1.84(3) 3_656
C3BB C4BB 1.3900 .
C3BB C8BB 1.3900 .
C4BB C5BB 1.3900 .
C5BB C6BB 1.3900 .
C6BB C7BB 1.3900 .
C7BB C8BB 1.3900 .
