#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/53/4305352.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_4305352
loop_
_publ_author_name
'Torsten Weilandt'
'Ralf W. Troff'
'Heidi Saxell'
'Kari Rissanen'
'Christoph A. Schalley'
_publ_contact_author_address
;Institut für Chemie und Biochemie - Organische Chemie 
Freie Universität Berlin
Takustr. 3, 
D-14195 Berlin
Germany
;
_publ_contact_author_email       schalley@chemie.fu-berlin.de
_publ_contact_author_fax         49(30)83856612
_publ_contact_author_name        'Christoph A. Schalley'
_publ_contact_author_phone       49(30)83852639
_publ_section_title
;
Metallo-Supramolecular Self-Assembly: the Case of Triangle-Square Equilibria
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7588
_journal_page_last               7598
_journal_paper_doi               10.1021/ic800334k
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety
'C117 H108 N6 P6 Pd3, 6 (S O3 C F3), 2.25(C6 H6), 2.5(N C2 H3)'
_chemical_formula_sum            'C141.5 H129 F18 N8.5 O18 P6 Pd3 S6'
_chemical_formula_weight         3262.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.6870(10)
_cell_angle_beta                 108.256(2)
_cell_angle_gamma                119.280(2)
_cell_formula_units_Z            2
_cell_length_a                   21.1746(4)
_cell_length_b                   21.2853(5)
_cell_length_c                   23.1441(5)
_cell_measurement_temperature    173(2)
_cell_volume                     8169.9(4)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       Collect
_computing_data_reduction        DENZO-SMN
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'rotation in phi and omega, 1 deg.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1369
_diffrn_reflns_av_sigmaI/netI    0.1907
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            105367
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  0.9232
_exptl_absorpt_correction_T_min  0.7735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (Platon, cf. Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3335
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.503
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1477
_refine_ls_number_reflns         28780
_refine_ls_number_restraints     1966
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.2022
_refine_ls_R_factor_gt           0.1110
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1635P)²+17.3575P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2794
_refine_ls_wR_factor_ref         0.3194
_reflns_number_gt                14350
_reflns_number_total             28780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800334k_si_001_1.cif
_cod_data_source_block           7b
_cod_original_cell_volume        8169.9(3)
_cod_original_formula_sum        'C141.50 H129 F18 N8.50 O18 P6 Pd3 S6'
_cod_database_code               4305352
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.26646(4) 0.08133(4) 0.18447(4) 0.0300(2) Uani 1 1 d U . .
Pd2 Pd 0.94130(5) 0.52178(5) 0.72804(4) 0.0347(2) Uani 1 1 d U . .
Pd3 Pd 0.76450(5) 0.80750(4) 0.25349(4) 0.0302(2) Uani 1 1 d U . .
P11 P 0.16065(15) 0.03518(16) 0.08817(13) 0.0313(6) Uani 1 1 d U A .
P12 P 0.20621(17) -0.03127(16) 0.20332(13) 0.0360(7) Uani 1 1 d U A .
P21 P 0.9612(2) 0.44952(18) 0.78758(14) 0.0477(8) Uani 1 1 d U A .
P22 P 1.05181(17) 0.62933(17) 0.80669(13) 0.0392(7) Uani 1 1 d U A .
P31 P 0.88414(17) 0.92083(16) 0.29204(13) 0.0329(6) Uani 1 1 d U . .
P32 P 0.71756(16) 0.83681(16) 0.16492(13) 0.0322(6) Uani 1 1 d U . .
C1 C 0.0631(6) -0.0317(6) 0.0841(5) 0.040(2) Uani 1 1 d U . .
H1A H 0.0521 -0.0049 0.1135 0.048 Uiso 1 1 calc R A .
H1B H 0.0222 -0.0489 0.0399 0.048 Uiso 1 1 calc R . .
C2 C 0.0542(6) -0.1013(6) 0.1017(5) 0.044(3) Uani 1 1 d U A .
H2A H -0.0033 -0.1406 0.0875 0.053 Uiso 1 1 calc R . .
H2B H 0.0751 -0.1227 0.0785 0.053 Uiso 1 1 calc R . .
C3 C 0.0982(6) -0.0832(7) 0.1730(5) 0.047(3) Uani 1 1 d U . .
H3A H 0.0785 -0.1316 0.1828 0.057 Uiso 1 1 calc R A .
H3B H 0.0848 -0.0529 0.1963 0.057 Uiso 1 1 calc R . .
N11 N 0.3706(7) 0.1251(9) 0.2679(5) 0.022(4) Uiso 0.459(11) 1 d PGU A 1
C4 C 0.3749(7) 0.1621(9) 0.3240(5) 0.015(4) Uiso 0.459(11) 1 d PGU A 1
H4 H 0.3305 0.1636 0.3234 0.018 Uiso 0.459(11) 1 calc PR A 1
C5 C 0.4439(8) 0.1969(9) 0.3810(5) 0.027(5) Uiso 0.459(11) 1 d PGU A 1
H5 H 0.4468 0.2221 0.4193 0.033 Uiso 0.459(11) 1 calc PR A 1
C6 C 0.5088(6) 0.1947(9) 0.3819(5) 0.029(5) Uiso 0.459(11) 1 d PGU A 1
C7 C 0.5045(7) 0.1577(10) 0.3258(7) 0.033(5) Uiso 0.459(11) 1 d PGU A 1
H7 H 0.5488 0.1562 0.3264 0.040 Uiso 0.459(11) 1 calc PR A 1
C8 C 0.4354(8) 0.1229(10) 0.2688(5) 0.045(6) Uiso 0.459(11) 1 d PGU A 1
H8 H 0.4325 0.0977 0.2305 0.054 Uiso 0.459(11) 1 calc PR A 1
C9 C 0.586(2) 0.2290(19) 0.4369(15) 0.067(8) Uiso 0.459(11) 1 d PU A 1
H9 H 0.6250 0.2217 0.4321 0.080 Uiso 0.459(11) 1 calc PR A 1
C10 C 0.6017(19) 0.2695(16) 0.4926(13) 0.051(7) Uiso 0.459(11) 1 d PU A 1
H10 H 0.5580 0.2662 0.4989 0.061 Uiso 0.459(11) 1 calc PR A 1
C11 C 0.6841(7) 0.3213(10) 0.5480(7) 0.040(6) Uiso 0.459(11) 1 d PGU A 1
C12 C 0.6841(7) 0.3608(11) 0.6003(8) 0.058(7) Uiso 0.459(11) 1 d PGU A 1
H12 H 0.6353 0.3525 0.5991 0.070 Uiso 0.459(11) 1 calc PR A 1
C13 C 0.7556(9) 0.4123(11) 0.6545(7) 0.069(8) Uiso 0.459(11) 1 d PGU A 1
H13 H 0.7556 0.4393 0.6902 0.083 Uiso 0.459(11) 1 calc PR A 1
N21 N 0.8270(7) 0.4245(9) 0.6563(6) 0.022(5) Uiso 0.459(11) 1 d PGU A 1
C14 C 0.8270(6) 0.3850(9) 0.6040(6) 0.021(5) Uiso 0.459(11) 1 d PGU A 1
H14 H 0.8758 0.3933 0.6053 0.026 Uiso 0.459(11) 1 calc PR A 1
C15 C 0.7555(8) 0.3335(9) 0.5499(6) 0.037(6) Uiso 0.459(11) 1 d PGU A 1
H15 H 0.7555 0.3065 0.5141 0.044 Uiso 0.459(11) 1 calc PR A 1
N11B N 0.3607(7) 0.1315(9) 0.2768(5) 0.040(5) Uiso 0.541(11) 1 d PGU A 2
C4B C 0.3562(7) 0.1670(10) 0.3282(6) 0.052(6) Uiso 0.541(11) 1 d PGU A 2
H4B H 0.3091 0.1659 0.3221 0.062 Uiso 0.541(11) 1 calc PR A 2
C5B C 0.4207(9) 0.2043(9) 0.3886(5) 0.053(6) Uiso 0.541(11) 1 d PGU A 2
H5B H 0.4176 0.2286 0.4238 0.064 Uiso 0.541(11) 1 calc PR A 2
C6B C 0.4895(7) 0.2059(9) 0.3975(5) 0.037(5) Uiso 0.541(11) 1 d PGU A 2
C7B C 0.4940(7) 0.1703(9) 0.3460(6) 0.052(6) Uiso 0.541(11) 1 d PGU A 2
H7B H 0.5411 0.1714 0.3521 0.062 Uiso 0.541(11) 1 calc PR A 2
C8B C 0.4296(8) 0.1331(9) 0.2857(5) 0.040(5) Uiso 0.541(11) 1 d PGU A 2
H8B H 0.4326 0.1088 0.2505 0.048 Uiso 0.541(11) 1 calc PR A 2
C9B C 0.5598(13) 0.2511(13) 0.4624(11) 0.044(5) Uiso 0.541(11) 1 d PU A 2
H9B H 0.5509 0.2701 0.4961 0.052 Uiso 0.541(11) 1 calc PR A 2
C10B C 0.6341(13) 0.2673(13) 0.4775(11) 0.044(5) Uiso 0.541(11) 1 d PU A 2
H10B H 0.6419 0.2438 0.4453 0.053 Uiso 0.541(11) 1 calc PR A 2
C11B C 0.7069(7) 0.3201(8) 0.5417(5) 0.046(5) Uiso 0.541(11) 1 d PGU A 2
C12B C 0.6998(5) 0.3494(8) 0.5944(6) 0.038(5) Uiso 0.541(11) 1 d PGU A 2
H12B H 0.6483 0.3321 0.5927 0.046 Uiso 0.541(11) 1 calc PR A 2
C13B C 0.7681(6) 0.4042(8) 0.6497(5) 0.023(4) Uiso 0.541(11) 1 d PGU A 2
H13B H 0.7632 0.4243 0.6858 0.028 Uiso 0.541(11) 1 calc PR A 2
N21B N 0.8435(5) 0.4296(8) 0.6523(5) 0.031(4) Uiso 0.541(11) 1 d PGU A 2
C14B C 0.8506(6) 0.4002(9) 0.5996(6) 0.055(6) Uiso 0.541(11) 1 d PGU A 2
H14B H 0.9021 0.4176 0.6013 0.065 Uiso 0.541(11) 1 calc PR A 2
C15B C 0.7823(8) 0.3455(9) 0.5443(6) 0.048(6) Uiso 0.541(11) 1 d PGU A 2
H15B H 0.7872 0.3254 0.5082 0.057 Uiso 0.541(11) 1 calc PR A 2
C16 C 1.1360(7) 0.6230(8) 0.8434(6) 0.056(3) Uani 1 1 d U . .
H16A H 1.1523 0.6120 0.8099 0.067 Uiso 1 1 calc R A .
H16B H 1.1814 0.6731 0.8756 0.067 Uiso 1 1 calc R . .
C17 C 1.1206(8) 0.5633(7) 0.8758(6) 0.056(3) Uani 1 1 d U A .
H17A H 1.0965 0.5695 0.9047 0.068 Uiso 1 1 calc R . .
H17B H 1.1723 0.5715 0.9028 0.068 Uiso 1 1 calc R . .
C18 C 1.0653(7) 0.4824(7) 0.8289(6) 0.057(3) Uani 1 1 d U . .
H18A H 1.0684 0.4475 0.8527 0.068 Uiso 1 1 calc R A .
H18B H 1.0855 0.4788 0.7962 0.068 Uiso 1 1 calc R . .
N22 N 0.9157(10) 0.5769(11) 0.6682(8) 0.038(6) Uiso 0.433(11) 1 d PGU A 1
C19 C 0.8582(10) 0.5931(11) 0.6618(8) 0.042(6) Uiso 0.433(11) 1 d PGU A 1
H19 H 0.8313 0.5822 0.6890 0.051 Uiso 0.433(11) 1 calc PR A 1
C20 C 0.8399(9) 0.6253(10) 0.6156(8) 0.030(6) Uiso 0.433(11) 1 d PGU A 1
H20 H 0.8006 0.6363 0.6113 0.036 Uiso 0.433(11) 1 calc PR A 1
C21 C 0.8792(10) 0.6412(10) 0.5758(7) 0.026(5) Uiso 0.433(11) 1 d PGU A 1
C22 C 0.9367(10) 0.6251(10) 0.5822(7) 0.043(6) Uiso 0.433(11) 1 d PGU A 1
H22 H 0.9635 0.6360 0.5550 0.052 Uiso 0.433(11) 1 calc PR A 1
C23 C 0.9549(9) 0.5929(11) 0.6284(8) 0.021(5) Uiso 0.433(11) 1 d PGU A 1
H23 H 0.9942 0.5819 0.6328 0.025 Uiso 0.433(11) 1 calc PR A 1
C24 C 0.8836(16) 0.6820(16) 0.4754(12) 0.037(6) Uiso 0.433(11) 1 d PU A 1
H24 H 0.9162 0.6646 0.4715 0.044 Uiso 0.433(11) 1 calc PR A 1
C25 C 0.8591(13) 0.6751(13) 0.5263(11) 0.025(5) Uiso 0.433(11) 1 d PU A 1
H25 H 0.8272 0.6938 0.5288 0.030 Uiso 0.433(11) 1 calc PR A 1
C26 C 0.8579(11) 0.7166(11) 0.4280(7) 0.033(6) Uiso 0.433(11) 1 d PGU A 1
C27 C 0.8216(12) 0.7548(12) 0.4345(7) 0.056(7) Uiso 0.433(11) 1 d PGU A 1
H27 H 0.8128 0.7618 0.4719 0.067 Uiso 0.433(11) 1 calc PR A 1
C28 C 0.7981(11) 0.7827(11) 0.3864(8) 0.040(6) Uiso 0.433(11) 1 d PGU A 1
H28 H 0.7733 0.8088 0.3909 0.049 Uiso 0.433(11) 1 calc PR A 1
N31 N 0.8110(12) 0.7723(12) 0.3318(7) 0.030(5) Uiso 0.433(11) 1 d PGU A 1
C29 C 0.8473(12) 0.7341(12) 0.3252(7) 0.054(8) Uiso 0.433(11) 1 d PGU A 1
H29 H 0.8561 0.7270 0.2879 0.065 Uiso 0.433(11) 1 calc PR A 1
C30 C 0.8708(11) 0.7062(11) 0.3733(8) 0.032(6) Uiso 0.433(11) 1 d PGU A 1
H30 H 0.8956 0.6801 0.3688 0.039 Uiso 0.433(11) 1 calc PR A 1
N22B N 0.9322(7) 0.5835(8) 0.6626(5) 0.022(4) Uiso 0.567(11) 1 d PGU A 2
C19B C 0.8762(7) 0.6025(8) 0.6496(5) 0.027(4) Uiso 0.567(11) 1 d PGU A 2
H19B H 0.8484 0.5972 0.6757 0.033 Uiso 0.567(11) 1 calc PR A 2
C20B C 0.8610(7) 0.6292(8) 0.5983(6) 0.033(4) Uiso 0.567(11) 1 d PGU A 2
H20B H 0.8228 0.6421 0.5894 0.040 Uiso 0.567(11) 1 calc PR A 2
C21B C 0.9018(8) 0.6369(8) 0.5600(5) 0.033(4) Uiso 0.567(11) 1 d PGU A 2
C22B C 0.9578(8) 0.6179(9) 0.5730(6) 0.048(5) Uiso 0.567(11) 1 d PGU A 2
H22B H 0.9857 0.6232 0.5469 0.058 Uiso 0.567(11) 1 calc PR A 2
C23B C 0.9730(8) 0.5912(9) 0.6243(6) 0.057(6) Uiso 0.567(11) 1 d PGU A 2
H23B H 1.0113 0.5782 0.6332 0.069 Uiso 0.567(11) 1 calc PR A 2
C24B C 0.8534(12) 0.6945(11) 0.4889(10) 0.039(5) Uiso 0.567(11) 1 d PU A 2
H24B H 0.8346 0.7031 0.5193 0.047 Uiso 0.567(11) 1 calc PR A 2
C25B C 0.8866(13) 0.6646(13) 0.5020(11) 0.051(6) Uiso 0.567(11) 1 d PU A 2
H25B H 0.9071 0.6561 0.4730 0.061 Uiso 0.567(11) 1 calc PR A 2
C26B C 0.8344(8) 0.7220(8) 0.4343(5) 0.033(4) Uiso 0.567(11) 1 d PGU A 2
C27B C 0.7970(9) 0.7604(9) 0.4351(5) 0.054(6) Uiso 0.567(11) 1 d PGU A 2
H27B H 0.7842 0.7680 0.4700 0.065 Uiso 0.567(11) 1 calc PR A 2
C28B C 0.7785(9) 0.7876(9) 0.3849(6) 0.055(6) Uiso 0.567(11) 1 d PGU A 2
H28B H 0.7529 0.8138 0.3855 0.066 Uiso 0.567(11) 1 calc PR A 2
N31B N 0.7973(8) 0.7764(8) 0.3339(6) 0.031(4) Uiso 0.567(11) 1 d PGU A 2
C29B C 0.8347(8) 0.7380(8) 0.3331(5) 0.018(4) Uiso 0.567(11) 1 d PGU A 2
H29B H 0.8475 0.7304 0.2982 0.022 Uiso 0.567(11) 1 calc PR A 2
C30B C 0.8533(8) 0.7108(7) 0.3833(5) 0.026(4) Uiso 0.567(11) 1 d PGU A 2
H30B H 0.8788 0.6846 0.3827 0.031 Uiso 0.567(11) 1 calc PR A 2
C31 C 0.9216(6) 0.9500(7) 0.2335(5) 0.043(2) Uani 1 1 d U . .
H31A H 0.9749 0.9987 0.2555 0.052 Uiso 1 1 calc R A .
H31B H 0.9284 0.9113 0.2136 0.052 Uiso 1 1 calc R . .
C32 C 0.8645(7) 0.9605(7) 0.1792(5) 0.045(3) Uani 1 1 d U A .
H32A H 0.8486 0.9907 0.1992 0.054 Uiso 1 1 calc R . .
H32B H 0.8938 0.9893 0.1555 0.054 Uiso 1 1 calc R . .
C33 C 0.7904(7) 0.8853(7) 0.1325(5) 0.043(2) Uani 1 1 d U . .
H33A H 0.8064 0.8515 0.1193 0.051 Uiso 1 1 calc R A .
H33B H 0.7642 0.8940 0.0936 0.051 Uiso 1 1 calc R . .
N32 N 0.6574(3) 0.6994(3) 0.2207(3) 0.0375(19) Uani 1 1 d GU A .
C34 C 0.5976(4) 0.6845(3) 0.2409(3) 0.046(3) Uani 1 1 d GU . .
H34 H 0.5995 0.7254 0.2646 0.055 Uiso 1 1 calc R A .
C35 C 0.5351(4) 0.6098(4) 0.2263(4) 0.047(3) Uani 1 1 d GU A .
H35 H 0.4942 0.5996 0.2400 0.057 Uiso 1 1 calc R . .
C36 C 0.5324(4) 0.5499(3) 0.1916(4) 0.048(3) Uani 1 1 d GU . .
C37 C 0.5922(4) 0.5648(3) 0.1714(3) 0.047(3) Uani 1 1 d GU A .
H37 H 0.5903 0.5239 0.1477 0.057 Uiso 1 1 calc R . .
C38 C 0.6547(4) 0.6395(4) 0.1860(3) 0.043(3) Uani 1 1 d GU . .
H38 H 0.6956 0.6497 0.1723 0.051 Uiso 1 1 calc R A .
C39 C 0.4708(7) 0.4717(7) 0.1839(6) 0.048(3) Uani 1 1 d U A .
H39 H 0.4271 0.4642 0.1925 0.057 Uiso 1 1 calc R . .
C40 C 0.4718(7) 0.4107(7) 0.1659(6) 0.050(3) Uani 1 1 d U . .
H40 H 0.5120 0.4181 0.1521 0.060 Uiso 1 1 calc R A .
C41 C 0.4173(4) 0.3320(3) 0.1648(3) 0.037(2) Uani 1 1 d GU A .
C42 C 0.3571(4) 0.3141(3) 0.1851(3) 0.042(2) Uani 1 1 d GU . .
H42 H 0.3469 0.3513 0.1967 0.050 Uiso 1 1 calc R A .
C43 C 0.3118(3) 0.2416(4) 0.1883(3) 0.042(2) Uani 1 1 d GU A .
H43 H 0.2707 0.2293 0.2022 0.050 Uiso 1 1 calc R . .
N12 N 0.3267(3) 0.1870(3) 0.1713(3) 0.0321(18) Uani 1 1 d GU A .
C44 C 0.3869(4) 0.2050(3) 0.1510(3) 0.041(2) Uani 1 1 d GU . .
H44 H 0.3971 0.1677 0.1394 0.049 Uiso 1 1 calc R A .
C45 C 0.4322(4) 0.2775(4) 0.1477(3) 0.045(3) Uani 1 1 d GU A .
H45 H 0.4734 0.2898 0.1339 0.054 Uiso 1 1 calc R . .
C46 C 0.1703(6) -0.0122(6) 0.0228(5) 0.034(2) Uani 1 1 d U . .
C47 C 0.2433(7) -0.0004(7) 0.0311(6) 0.049(3) Uani 1 1 d U A .
H47 H 0.2893 0.0330 0.0706 0.059 Uiso 1 1 calc R . .
C48 C 0.2488(8) -0.0362(8) -0.0167(6) 0.059(3) Uani 1 1 d U . .
H48 H 0.2994 -0.0272 -0.0104 0.071 Uiso 1 1 calc R A .
C49 C 0.1835(7) -0.0861(7) -0.0754(6) 0.051(3) Uani 1 1 d U A .
H49 H 0.1885 -0.1115 -0.1085 0.062 Uiso 1 1 calc R . .
C50 C 0.1107(8) -0.0970(7) -0.0834(6) 0.054(3) Uani 1 1 d U . .
H50 H 0.0651 -0.1297 -0.1232 0.065 Uiso 1 1 calc R A .
C51 C 0.1033(7) -0.0622(7) -0.0358(5) 0.042(3) Uani 1 1 d U A .
H51 H 0.0526 -0.0716 -0.0419 0.051 Uiso 1 1 calc R . .
C52 C 0.1536(6) 0.1104(6) 0.0660(5) 0.034(2) Uani 1 1 d U . .
C53 C 0.1193(6) 0.1404(7) 0.0911(5) 0.045(3) Uani 1 1 d U A .
H53 H 0.0965 0.1191 0.1190 0.054 Uiso 1 1 calc R . .
C54 C 0.1172(7) 0.2018(7) 0.0762(6) 0.056(3) Uani 1 1 d U . .
H54 H 0.0903 0.2196 0.0916 0.067 Uiso 1 1 calc R A .
C55 C 0.1541(7) 0.2358(7) 0.0393(6) 0.057(3) Uani 1 1 d U A .
H55 H 0.1548 0.2787 0.0306 0.068 Uiso 1 1 calc R . .
C56 C 0.1903(8) 0.2075(7) 0.0147(6) 0.055(3) Uani 1 1 d U . .
H56 H 0.2148 0.2303 -0.0118 0.066 Uiso 1 1 calc R A .
C57 C 0.1911(7) 0.1452(7) 0.0288(5) 0.045(3) Uani 1 1 d U A .
H57 H 0.2174 0.1269 0.0127 0.055 Uiso 1 1 calc R . .
C58 C 0.2283(7) -0.0956(6) 0.1714(5) 0.042(2) Uani 1 1 d U . .
C59 C 0.2846(8) -0.0735(8) 0.1472(6) 0.058(3) Uani 1 1 d U A .
H59 H 0.3132 -0.0223 0.1474 0.069 Uiso 1 1 calc R . .
C60 C 0.3012(8) -0.1238(8) 0.1222(7) 0.067(3) Uani 1 1 d U . .
H60 H 0.3390 -0.1076 0.1043 0.080 Uiso 1 1 calc R A .
C61 C 0.2624(9) -0.1964(9) 0.1241(7) 0.074(4) Uani 1 1 d U A .
H61 H 0.2730 -0.2314 0.1075 0.089 Uiso 1 1 calc R . .
C62 C 0.2085(8) -0.2180(8) 0.1498(6) 0.062(3) Uani 1 1 d U . .
H62 H 0.1834 -0.2681 0.1523 0.075 Uiso 1 1 calc R A .
C63 C 0.1887(8) -0.1712(7) 0.1722(5) 0.052(3) Uani 1 1 d U A .
H63 H 0.1489 -0.1893 0.1880 0.062 Uiso 1 1 calc R . .
C64 C 0.2434(6) -0.0171(6) 0.2883(5) 0.039(2) Uani 1 1 d U . .
C65 C 0.2143(7) 0.0061(7) 0.3248(6) 0.051(3) Uani 1 1 d U A .
H65 H 0.1708 0.0110 0.3057 0.061 Uiso 1 1 calc R . .
C66 C 0.2527(8) 0.0232(8) 0.3944(6) 0.064(3) Uani 1 1 d U . .
H66 H 0.2341 0.0403 0.4208 0.077 Uiso 1 1 calc R A .
C67 C 0.3111(8) 0.0158(8) 0.4210(7) 0.063(3) Uani 1 1 d U A .
H67 H 0.3344 0.0282 0.4665 0.075 Uiso 1 1 calc R . .
C68 C 0.3410(8) -0.0096(8) 0.3855(6) 0.064(3) Uani 1 1 d U . .
H68 H 0.3830 -0.0162 0.4057 0.077 Uiso 1 1 calc R A .
C69 C 0.3068(7) -0.0255(7) 0.3184(6) 0.051(3) Uani 1 1 d U A .
H69 H 0.3267 -0.0420 0.2929 0.061 Uiso 1 1 calc R . .
C70 C 0.9099(8) 0.3525(7) 0.7330(6) 0.051(3) Uani 1 1 d U . .
C71 C 0.9491(9) 0.3359(8) 0.7029(6) 0.065(3) Uani 1 1 d U A .
H71 H 1.0034 0.3726 0.7125 0.077 Uiso 1 1 calc R . .
C72 C 0.9070(10) 0.2634(9) 0.6578(7) 0.078(4) Uani 1 1 d U . .
H72 H 0.9318 0.2510 0.6350 0.094 Uiso 1 1 calc R A .
C73 C 0.8342(10) 0.2137(9) 0.6473(7) 0.076(4) Uani 1 1 d U A .
H73 H 0.8074 0.1651 0.6165 0.091 Uiso 1 1 calc R . .
C74 C 0.7929(9) 0.2255(8) 0.6769(7) 0.070(3) Uani 1 1 d U . .
H74 H 0.7395 0.1871 0.6682 0.084 Uiso 1 1 calc R A .
C75 C 0.8354(8) 0.2994(8) 0.7218(6) 0.063(3) Uani 1 1 d U A .
H75 H 0.8101 0.3111 0.7445 0.076 Uiso 1 1 calc R . .
C76 C 0.9218(8) 0.4387(7) 0.8481(6) 0.053(3) Uani 1 1 d U . .
C77 C 0.9588(8) 0.4255(7) 0.9043(6) 0.057(3) Uani 1 1 d U A .
H77 H 1.0050 0.4244 0.9122 0.068 Uiso 1 1 calc R . .
C78 C 0.9229(9) 0.4144(7) 0.9465(6) 0.065(3) Uani 1 1 d U . .
H78 H 0.9460 0.4051 0.9842 0.078 Uiso 1 1 calc R A .
C79 C 0.8563(9) 0.4159(8) 0.9375(6) 0.070(3) Uani 1 1 d U A .
H79 H 0.8338 0.4076 0.9678 0.084 Uiso 1 1 calc R . .
C80 C 0.8241(9) 0.4294(8) 0.8844(7) 0.074(3) Uani 1 1 d U . .
H80 H 0.7782 0.4308 0.8773 0.088 Uiso 1 1 calc R A .
C81 C 0.8555(8) 0.4413(8) 0.8402(6) 0.066(3) Uani 1 1 d U A .
H81 H 0.8316 0.4515 0.8036 0.079 Uiso 1 1 calc R . .
C82 C 1.0901(7) 0.7124(7) 0.7796(5) 0.044(2) Uani 1 1 d U . .
C83 C 1.0499(8) 0.7505(7) 0.7711(5) 0.052(3) Uani 1 1 d U A .
H83 H 1.0030 0.7313 0.7782 0.062 Uiso 1 1 calc R . .
C84 C 1.0771(8) 0.8131(7) 0.7531(6) 0.054(3) Uani 1 1 d U . .
H84 H 1.0491 0.8372 0.7461 0.065 Uiso 1 1 calc R A .
C85 C 1.1457(9) 0.8408(9) 0.7452(7) 0.074(3) Uani 1 1 d U A .
H85 H 1.1652 0.8857 0.7335 0.089 Uiso 1 1 calc R . .
C86 C 1.1870(9) 0.8101(10) 0.7526(8) 0.083(4) Uani 1 1 d U . .
H86 H 1.2356 0.8327 0.7478 0.100 Uiso 1 1 calc R A .
C87 C 1.1559(9) 0.7408(9) 0.7683(7) 0.077(3) Uani 1 1 d U A .
H87 H 1.1819 0.7148 0.7708 0.092 Uiso 1 1 calc R . .
C88 C 1.0319(6) 0.6585(6) 0.8729(5) 0.037(2) Uani 1 1 d U . .
C89 C 0.9547(7) 0.6292(7) 0.8649(6) 0.055(3) Uani 1 1 d U A .
H89 H 0.9111 0.5926 0.8251 0.066 Uiso 1 1 calc R . .
C90 C 0.9405(8) 0.6529(8) 0.9150(6) 0.062(3) Uani 1 1 d U . .
H90 H 0.8870 0.6304 0.9101 0.075 Uiso 1 1 calc R A .
C91 C 1.0023(8) 0.7082(8) 0.9710(6) 0.057(3) Uani 1 1 d U A .
H91 H 0.9921 0.7254 1.0046 0.069 Uiso 1 1 calc R . .
C92 C 1.0784(8) 0.7383(7) 0.9783(6) 0.055(3) Uani 1 1 d U . .
H92 H 1.1213 0.7768 1.0175 0.066 Uiso 1 1 calc R A .
C93 C 1.0957(7) 0.7153(7) 0.9316(5) 0.048(3) Uani 1 1 d U A .
H93 H 1.1497 0.7370 0.9381 0.058 Uiso 1 1 calc R . .
C94 C 0.8875(7) 0.9996(6) 0.3352(5) 0.039(2) Uani 1 1 d U . .
C95 C 0.9534(8) 1.0726(7) 0.3524(6) 0.053(3) Uani 1 1 d U A .
H95 H 0.9955 1.0812 0.3408 0.064 Uiso 1 1 calc R . .
C96 C 0.9571(9) 1.1329(8) 0.3867(6) 0.066(3) Uani 1 1 d U . .
H96 H 1.0027 1.1831 0.3990 0.079 Uiso 1 1 calc R A .
C97 C 0.8980(8) 1.1224(8) 0.4031(6) 0.061(3) Uani 1 1 d U A .
H97 H 0.9012 1.1649 0.4255 0.073 Uiso 1 1 calc R . .
C98 C 0.8325(8) 1.0493(8) 0.3872(6) 0.058(3) Uani 1 1 d U . .
H98 H 0.7915 1.0411 0.4003 0.069 Uiso 1 1 calc R A .
C99 C 0.8272(7) 0.9876(7) 0.3518(5) 0.045(3) Uani 1 1 d U A .
H99 H 0.7815 0.9373 0.3392 0.054 Uiso 1 1 calc R . .
C100 C 0.9640(7) 0.9172(6) 0.3482(5) 0.042(2) Uani 1 1 d U . .
C101 C 0.9783(8) 0.9356(8) 0.4144(6) 0.061(3) Uani 1 1 d U A .
H101 H 0.9478 0.9494 0.4283 0.073 Uiso 1 1 calc R . .
C102 C 1.0376(9) 0.9325(9) 0.4571(7) 0.082(4) Uani 1 1 d U . .
H102 H 1.0509 0.9479 0.5018 0.098 Uiso 1 1 calc R A .
C103 C 1.0782(9) 0.9077(9) 0.4366(8) 0.082(4) Uani 1 1 d U A .
H103 H 1.1178 0.9040 0.4665 0.099 Uiso 1 1 calc R . .
C104 C 1.0606(8) 0.8882(8) 0.3723(7) 0.069(3) Uani 1 1 d U . .
H104 H 1.0889 0.8715 0.3579 0.082 Uiso 1 1 calc R A .
C105 C 1.0031(7) 0.8923(7) 0.3284(6) 0.051(3) Uani 1 1 d U A .
H105 H 0.9910 0.8776 0.2840 0.061 Uiso 1 1 calc R . .
C106 C 0.6821(7) 0.8961(7) 0.1788(5) 0.042(2) Uani 1 1 d U . .
C107 C 0.6809(8) 0.9444(7) 0.1434(6) 0.059(3) Uani 1 1 d U A .
H107 H 0.7003 0.9470 0.1112 0.071 Uiso 1 1 calc R . .
C108 C 0.6523(8) 0.9886(8) 0.1538(7) 0.068(3) Uani 1 1 d U . .
H108 H 0.6550 1.0234 0.1308 0.081 Uiso 1 1 calc R A .
C109 C 0.6192(8) 0.9818(8) 0.1987(7) 0.068(3) Uani 1 1 d U A .
H109 H 0.5950 1.0084 0.2040 0.082 Uiso 1 1 calc R . .
C110 C 0.6228(8) 0.9355(8) 0.2348(7) 0.067(3) Uani 1 1 d U . .
H110 H 0.6050 0.9336 0.2679 0.081 Uiso 1 1 calc R A .
C111 C 0.6521(7) 0.8915(7) 0.2238(6) 0.054(3) Uani 1 1 d U A .
H111 H 0.6512 0.8579 0.2476 0.065 Uiso 1 1 calc R . .
C112 C 0.6355(7) 0.7515(7) 0.1003(5) 0.044(2) Uani 1 1 d U . .
C113 C 0.5577(8) 0.7253(8) 0.0888(7) 0.069(3) Uani 1 1 d U A .
H113 H 0.5466 0.7539 0.1137 0.083 Uiso 1 1 calc R . .
C114 C 0.4947(9) 0.6561(9) 0.0400(7) 0.086(4) Uani 1 1 d U . .
H114 H 0.4409 0.6390 0.0313 0.104 Uiso 1 1 calc R A .
C115 C 0.5093(9) 0.6139(9) 0.0055(7) 0.082(4) Uani 1 1 d U A .
H115 H 0.4657 0.5664 -0.0262 0.098 Uiso 1 1 calc R . .
C116 C 0.5821(9) 0.6367(8) 0.0147(7) 0.072(4) Uani 1 1 d U . .
H116 H 0.5907 0.6070 -0.0118 0.086 Uiso 1 1 calc R A .
C117 C 0.6481(8) 0.7048(8) 0.0633(6) 0.059(3) Uani 1 1 d U A .
H117 H 0.7010 0.7193 0.0713 0.071 Uiso 1 1 calc R . .
S1 S 0.1402(2) 0.2642(2) 0.85802(15) 0.0499(8) Uani 1 1 d U . .
O1 O 0.0939(5) 0.1893(5) 0.8617(4) 0.069(2) Uani 1 1 d U . .
O2 O 0.1663(5) 0.2619(6) 0.8091(4) 0.071(3) Uani 1 1 d U . .
O3 O 0.1992(6) 0.3209(5) 0.9184(4) 0.070(2) Uani 1 1 d U . .
C700 C 0.0669(10) 0.2846(10) 0.8315(8) 0.082(3) Uani 1 1 d U . .
F1 F 0.0369(6) 0.2876(6) 0.8728(5) 0.124(3) Uani 1 1 d U . .
F2 F 0.0990(7) 0.3520(6) 0.8222(6) 0.133(3) Uani 1 1 d U . .
F3 F 0.0038(6) 0.2310(6) 0.7757(5) 0.102(3) Uani 1 1 d U . .
S42 S 0.0644(3) 0.4619(3) 0.6242(3) 0.1034(15) Uiso 1 1 d U . .
O4 O -0.0052(11) 0.4160(11) 0.5627(9) 0.180(6) Uiso 1 1 d U . .
O5 O 0.0510(7) 0.4978(7) 0.6724(6) 0.109(4) Uiso 1 1 d U . .
O6 O 0.1029(10) 0.4260(10) 0.6459(8) 0.164(6) Uiso 1 1 d U . .
C200 C 0.1307(19) 0.5392(19) 0.6065(16) 0.175(10) Uiso 1 1 d U . .
F4 F 0.0979(10) 0.5714(10) 0.5792(8) 0.201(6) Uiso 1 1 d U . .
F5 F 0.1480(10) 0.5126(10) 0.5597(9) 0.209(6) Uiso 1 1 d U . .
F6 F 0.1969(9) 0.5907(9) 0.6544(7) 0.162(5) Uiso 1 1 d U . .
S3 S 0.5039(3) 0.0843(3) 0.1535(3) 0.1088(16) Uiso 1 1 d U . .
O7 O 0.5135(10) 0.0447(10) 0.1005(8) 0.171(6) Uiso 1 1 d U . .
O8 O 0.5203(8) 0.0662(8) 0.2128(6) 0.122(4) Uiso 1 1 d U . .
O9 O 0.4292(6) 0.0795(6) 0.1319(5) 0.077(3) Uiso 1 1 d U . .
C300 C 0.5813(17) 0.1867(16) 0.1829(14) 0.155(9) Uiso 1 1 d U . .
F7 F 0.5731(8) 0.2222(9) 0.2234(7) 0.163(5) Uiso 1 1 d U . .
F8 F 0.6497(12) 0.1968(11) 0.2001(9) 0.220(7) Uiso 1 1 d U . .
F9 F 0.5673(12) 0.2108(12) 0.1287(10) 0.246(8) Uiso 1 1 d U . .
S4 S 0.7063(2) 0.5202(2) 0.76522(18) 0.0647(9) Uiso 1 1 d U B .
O10 O 0.6587(11) 0.4588(11) 0.7831(9) 0.189(7) Uiso 1 1 d U . .
O11 O 0.7242(8) 0.5855(8) 0.8044(6) 0.125(4) Uiso 1 1 d U . .
O12 O 0.7693(6) 0.5210(7) 0.7593(5) 0.094(3) Uiso 1 1 d U . .
C400 C 0.6460(10) 0.5087(9) 0.6965(9) 0.144(8) Uiso 1 1 d DU . .
F10 F 0.5778(10) 0.5096(10) 0.6815(9) 0.148(8) Uiso 0.64(2) 1 d PDU B 1
F11 F 0.6085(11) 0.4336(9) 0.6549(9) 0.151(8) Uiso 0.64(2) 1 d PDU B 1
F12 F 0.6747(12) 0.5446(12) 0.6553(10) 0.194(10) Uiso 0.64(2) 1 d PDU B 1
F10B F 0.5632(11) 0.4662(13) 0.6841(12) 0.110(11) Uiso 0.36(2) 1 d PDU B 2
F11B F 0.6346(14) 0.4662(13) 0.6387(9) 0.098(10) Uiso 0.36(2) 1 d PDU B 2
F12B F 0.6887(16) 0.5811(12) 0.6870(18) 0.22(2) Uiso 0.36(2) 1 d PDU B 2
S5 S 0.6535(4) 0.8679(5) 0.4025(4) 0.069(2) Uiso 0.547(9) 1 d PDU C 1
O13 O 0.6361(10) 0.8285(10) 0.3374(8) 0.063(5) Uiso 0.547(9) 1 d PU C 1
O14 O 0.7156(12) 0.8819(13) 0.4523(10) 0.095(6) Uiso 0.547(9) 1 d PU C 1
O15 O 0.6305(13) 0.9227(13) 0.4016(10) 0.090(6) Uiso 0.547(9) 1 d PU C 1
C500 C 0.5671(15) 0.7918(18) 0.4068(19) 0.091(9) Uiso 0.547(9) 1 d PDU C 1
F13 F 0.5794(12) 0.8155(13) 0.4730(10) 0.118(6) Uiso 0.547(9) 1 d PU C 1
F14 F 0.4997(19) 0.7585(18) 0.3667(15) 0.192(11) Uiso 0.547(9) 1 d PU C 1
F15 F 0.5861(15) 0.7274(14) 0.4108(12) 0.134(7) Uiso 0.547(9) 1 d PU C 1
S105 S 0.6278(4) 0.8622(5) 0.3863(4) 0.044(2) Uiso 0.453(9) 1 d PDU C 2
O13B O 0.6754(11) 0.8440(11) 0.3597(9) 0.051(5) Uiso 0.453(9) 1 d PU C 2
O14B O 0.5767(17) 0.8824(16) 0.3568(13) 0.104(8) Uiso 0.453(9) 1 d PU C 2
O15B O 0.7009(19) 0.939(2) 0.4462(16) 0.132(10) Uiso 0.453(9) 1 d PU C 2
C501 C 0.599(3) 0.795(3) 0.429(2) 0.112(12) Uiso 0.453(9) 1 d PDU C 2
F13B F 0.5453(13) 0.8073(15) 0.4485(12) 0.104(7) Uiso 0.453(9) 1 d PU C 2
F14B F 0.662(2) 0.801(2) 0.4693(17) 0.185(13) Uiso 0.453(9) 1 d PU C 2
F15B F 0.5415(14) 0.7275(14) 0.3849(11) 0.098(6) Uiso 0.453(9) 1 d PU C 2
S6 S 0.1223(3) 0.1289(3) 0.2527(2) 0.0460(15) Uiso 0.625(8) 1 d PDU D 1
O16 O 0.0472(8) 0.0920(9) 0.1973(7) 0.076(5) Uiso 0.625(8) 1 d PDU D 1
O17 O 0.1859(8) 0.1353(9) 0.2387(7) 0.064(4) Uiso 0.625(8) 1 d PDU D 1
O18 O 0.1151(8) 0.1053(8) 0.3070(6) 0.061(4) Uiso 0.625(8) 1 d PDU D 1
C600 C 0.1558(13) 0.2284(14) 0.2757(10) 0.139(12) Uiso 0.625(8) 1 d PDU D 1
F16 F 0.2303(12) 0.2678(14) 0.3253(9) 0.171(8) Uiso 0.625(8) 1 d PDU D 1
F17 F 0.1048(13) 0.2363(16) 0.2950(11) 0.206(10) Uiso 0.625(8) 1 d PDU D 1
F18 F 0.1580(12) 0.2537(13) 0.2241(9) 0.161(8) Uiso 0.625(8) 1 d PDU D 1
S106 S 0.1430(6) 0.1427(7) 0.2753(5) 0.061(3) Uiso 0.375(8) 1 d PDU D 2
O16B O 0.0665(11) 0.1291(15) 0.2412(12) 0.069(7) Uiso 0.375(8) 1 d PDU D 2
O17B O 0.201(2) 0.2170(15) 0.277(2) 0.157(14) Uiso 0.375(8) 1 d PDU D 2
O18B O 0.1669(15) 0.1032(14) 0.2440(12) 0.068(7) Uiso 0.375(8) 1 d PDU D 2
C601 C 0.1716(13) 0.1542(13) 0.3603(12) 0.112(15) Uiso 0.375(8) 1 d PDU D 2
F16B F 0.1232(14) 0.0815(12) 0.3609(14) 0.134(10) Uiso 0.375(8) 1 d PDU D 2
F17B F 0.1562(13) 0.2008(12) 0.3912(11) 0.098(8) Uiso 0.375(8) 1 d PDU D 2
F18B F 0.2504(12) 0.1801(13) 0.3948(11) 0.099(8) Uiso 0.375(8) 1 d PDU D 2
N900 N 0.1600(11) 0.4555(12) 0.9799(9) 0.159(7) Uiso 1 1 d DU . .
C900 C 0.2281(14) 0.4684(15) 1.0123(11) 0.153(8) Uiso 1 1 d DU . .
C901 C 0.2963(11) 0.4671(12) 1.0496(9) 0.122(7) Uiso 1 1 d DU . .
H01A H 0.3167 0.4539 1.0210 0.183 Uiso 1 1 calc R . .
H01B H 0.2798 0.4290 1.0714 0.183 Uiso 1 1 calc R . .
H01C H 0.3384 0.5174 1.0818 0.183 Uiso 1 1 calc R . .
N902 N 0.4155(16) 0.7118(17) 0.2037(12) 0.095(8) Uiso 0.50 1 d PDU . .
C902 C 0.4015(19) 0.714(2) 0.1454(13) 0.090(10) Uiso 0.50 1 d PDU . .
C903 C 0.364(3) 0.701(3) 0.0776(13) 0.150(16) Uiso 0.50 1 d PDU . .
H03A H 0.3688 0.6631 0.0538 0.225 Uiso 0.50 1 calc PR . .
H03B H 0.3914 0.7486 0.0685 0.225 Uiso 0.50 1 calc PR . .
H03C H 0.3078 0.6818 0.0642 0.225 Uiso 0.50 1 calc PR . .
N904 N 0.648(2) 0.451(2) 0.4786(19) 0.159(14) Uiso 0.50 1 d PDU . .
C904 C 0.5855(19) 0.419(2) 0.4902(18) 0.105(11) Uiso 0.50 1 d PDU . .
C905 C 0.508(2) 0.372(2) 0.4904(19) 0.126(13) Uiso 0.50 1 d PDU . .
H05A H 0.4764 0.3236 0.4556 0.189 Uiso 0.50 1 calc PR . .
H05B H 0.4803 0.3983 0.4839 0.189 Uiso 0.50 1 calc PR . .
H05C H 0.5154 0.3632 0.5318 0.189 Uiso 0.50 1 calc PR . .
N906 N 0.4658(13) 0.9437(12) 0.2855(11) 0.075(7) Uiso 0.50 1 d PDU . .
C906 C 0.4163(12) 0.8804(12) 0.2884(11) 0.043(6) Uiso 0.50 1 d PDU . .
C907 C 0.3605(14) 0.8083(12) 0.2908(13) 0.065(7) Uiso 0.50 1 d PDU . .
H06A H 0.3832 0.7775 0.2944 0.097 Uiso 0.50 1 calc PR . .
H06B H 0.3106 0.7818 0.2515 0.097 Uiso 0.50 1 calc PR . .
H06C H 0.3496 0.8161 0.3282 0.097 Uiso 0.50 1 calc PR . .
C801 C 0.2436(13) 0.8560(13) 0.5412(11) 0.128(7) Uiso 1 1 d U . .
H801 H 0.2452 0.8837 0.5118 0.153 Uiso 1 1 calc R . .
C802 C 0.1797(12) 0.7830(13) 0.5215(10) 0.114(6) Uiso 1 1 d U . .
H802 H 0.1369 0.7619 0.4799 0.137 Uiso 1 1 calc R . .
C803 C 0.1769(11) 0.7427(12) 0.5589(9) 0.105(6) Uiso 1 1 d U . .
H803 H 0.1315 0.6922 0.5457 0.126 Uiso 1 1 calc R . .
C804 C 0.2435(12) 0.7751(12) 0.6213(10) 0.115(6) Uiso 1 1 d U . .
H804 H 0.2456 0.7469 0.6499 0.138 Uiso 1 1 calc R . .
C805 C 0.3035(11) 0.8495(11) 0.6357(9) 0.094(5) Uiso 1 1 d U . .
H805 H 0.3484 0.8723 0.6762 0.112 Uiso 1 1 calc R . .
C806 C 0.3046(13) 0.8910(13) 0.6000(11) 0.124(7) Uiso 1 1 d U . .
H806 H 0.3462 0.9435 0.6142 0.149 Uiso 1 1 calc R . .
C807 C 0.5578(10) 0.0576(10) 0.4892(7) 0.084(4) Uani 1 1 d U . .
H807 H 0.5981 0.0972 0.4813 0.101 Uiso 1 1 calc R . .
C808 C 0.5276(10) 0.0746(10) 0.5276(7) 0.083(4) Uani 1 1 d U . .
H808 H 0.5469 0.1262 0.5466 0.099 Uiso 1 1 calc R . .
C809 C 0.5296(10) -0.0186(10) 0.4610(8) 0.084(4) Uani 1 1 d U . .
H809 H 0.5507 -0.0307 0.4340 0.100 Uiso 1 1 calc R . .
C810 C 0.2789(14) 0.5244(15) 0.7745(8) 0.115(12) Uiso 0.50 1 d PGU . .
H810 H 0.2691 0.5104 0.7306 0.139 Uiso 0.50 1 calc PR . .
C811 C 0.3244(14) 0.6008(13) 0.8113(12) 0.140(14) Uiso 0.50 1 d PGU . .
H811 H 0.3457 0.6391 0.7926 0.168 Uiso 0.50 1 calc PR . .
C812 C 0.3386(12) 0.6212(9) 0.8756(11) 0.103(10) Uiso 0.50 1 d PGU . .
H812 H 0.3697 0.6735 0.9008 0.124 Uiso 0.50 1 calc PR . .
C813 C 0.3074(11) 0.5652(11) 0.9030(7) 0.076(8) Uiso 0.50 1 d PGU . .
H813 H 0.3171 0.5791 0.9469 0.091 Uiso 0.50 1 calc PR . .
C814 C 0.2619(10) 0.4887(10) 0.8662(9) 0.054(6) Uiso 0.50 1 d PGU . .
H814 H 0.2405 0.4504 0.8849 0.065 Uiso 0.50 1 calc PR . .
C815 C 0.2476(11) 0.4683(10) 0.8019(8) 0.077(8) Uiso 0.50 1 d PGU . .
H815 H 0.2165 0.4161 0.7768 0.092 Uiso 0.50 1 calc PR . .
C816 C 0.563(2) 0.3793(15) 0.3235(17) 0.061(13) Uiso 0.25 1 d PGU . .
H816 H 0.5327 0.3258 0.3156 0.073 Uiso 0.25 1 calc PR . .
C817 C 0.631(2) 0.414(2) 0.3131(18) 0.084(16) Uiso 0.25 1 d PGU . .
H817 H 0.6485 0.3844 0.2981 0.101 Uiso 0.25 1 calc PR . .
C818 C 0.6750(18) 0.492(2) 0.3247(19) 0.092(17) Uiso 0.25 1 d PGU . .
H818 H 0.7220 0.5160 0.3175 0.110 Uiso 0.25 1 calc PR . .
C819 C 0.650(2) 0.5356(16) 0.3466(18) 0.073(14) Uiso 0.25 1 d PGU . .
H819 H 0.6798 0.5891 0.3545 0.088 Uiso 0.25 1 calc PR . .
C820 C 0.581(2) 0.5009(18) 0.3570(16) 0.057(12) Uiso 0.25 1 d PGU . .
H820 H 0.5641 0.5305 0.3720 0.069 Uiso 0.25 1 calc PR . .
C821 C 0.5375(16) 0.4227(18) 0.3455(15) 0.049(11) Uiso 0.25 1 d PGU . .
H821 H 0.4906 0.3989 0.3526 0.058 Uiso 0.25 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Pd1 N12 86.3(5) . . ?
N11 Pd1 N11B 10.7(5) . . ?
N12 Pd1 N11B 86.7(5) . . ?
N11 Pd1 P11 174.3(4) . . ?
N12 Pd1 P11 91.03(18) . . ?
N11B Pd1 P11 173.9(4) . . ?
N11 Pd1 P12 90.9(5) . . ?
N12 Pd1 P12 177.24(19) . . ?
N11B Pd1 P12 90.5(5) . . ?
P11 Pd1 P12 91.72(10) . . ?
N22 Pd2 N21B 81.1(8) . . ?
N22 Pd2 N22B 10.0(5) . . ?
N21B Pd2 N22B 84.0(6) . . ?
N22 Pd2 N21 82.4(8) . . ?
N21B Pd2 N21 9.1(5) . . ?
N22B Pd2 N21 86.8(6) . . ?
N22 Pd2 P22 94.9(6) . . ?
N21B Pd2 P22 175.5(5) . . ?
N22B Pd2 P22 91.7(4) . . ?
N21 Pd2 P22 172.4(4) . . ?
N22 Pd2 P21 174.7(6) . . ?
N21B Pd2 P21 93.7(5) . . ?
N22B Pd2 P21 169.5(3) . . ?
N21 Pd2 P21 92.5(5) . . ?
P22 Pd2 P21 90.34(11) . . ?
N31B Pd3 N32 83.3(5) . . ?
N31B Pd3 N31 9.2(5) . . ?
N32 Pd3 N31 85.8(6) . . ?
N31B Pd3 P31 93.7(4) . . ?
N32 Pd3 P31 176.3(2) . . ?
N31 Pd3 P31 90.8(6) . . ?
N31B Pd3 P32 175.0(4) . . ?
N32 Pd3 P32 92.9(2) . . ?
N31 Pd3 P32 174.1(4) . . ?
P31 Pd3 P32 90.30(10) . . ?
C52 P11 C1 104.5(5) . . ?
C52 P11 C46 106.1(5) . . ?
C1 P11 C46 106.7(5) . . ?
C52 P11 Pd1 111.2(3) . . ?
C1 P11 Pd1 115.9(4) . . ?
C46 P11 Pd1 111.7(3) . . ?
C64 P12 C58 104.4(5) . . ?
C64 P12 C3 105.9(5) . . ?
C58 P12 C3 106.9(6) . . ?
C64 P12 Pd1 110.8(4) . . ?
C58 P12 Pd1 112.4(4) . . ?
C3 P12 Pd1 115.6(4) . . ?
C18 P21 C76 106.4(6) . . ?
C18 P21 C70 106.0(6) . . ?
C76 P21 C70 105.6(6) . . ?
C18 P21 Pd2 113.8(5) . . ?
C76 P21 Pd2 115.9(4) . . ?
C70 P21 Pd2 108.4(4) . . ?
C16 P22 C88 105.6(5) . . ?
C16 P22 C82 105.2(6) . . ?
C88 P22 C82 104.3(5) . . ?
C16 P22 Pd2 115.1(5) . . ?
C88 P22 Pd2 112.1(4) . . ?
C82 P22 Pd2 113.6(4) . . ?
C31 P31 C94 107.1(5) . . ?
C31 P31 C100 101.7(5) . . ?
C94 P31 C100 105.8(5) . . ?
C31 P31 Pd3 115.6(4) . . ?
C94 P31 Pd3 114.3(4) . . ?
C100 P31 Pd3 111.2(4) . . ?
C112 P32 C106 107.1(5) . . ?
C112 P32 C33 105.1(5) . . ?
C106 P32 C33 106.4(5) . . ?
C112 P32 Pd3 110.1(4) . . ?
C106 P32 Pd3 113.1(4) . . ?
C33 P32 Pd3 114.6(4) . . ?
C2 C1 P11 114.5(7) . . ?
C2 C1 H1A 108.6 . . ?
P11 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
P11 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C3 C2 C1 112.5(10) . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C2 C3 P12 114.8(8) . . ?
C2 C3 H3A 108.6 . . ?
P12 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
P12 C3 H3B 108.6 . . ?
H3A C3 H3B 107.5 . . ?
C4 N11 C8 120.0 . . ?
C4 N11 Pd1 116.1(6) . . ?
C8 N11 Pd1 123.7(6) . . ?
C5 C4 N11 120.0 . . ?
C5 C4 H4 120.0 . . ?
N11 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 C9 112.8(15) . . ?
C5 C6 C9 127.2(15) . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 N11 120.0 . . ?
C7 C8 H8 120.0 . . ?
N11 C8 H8 120.0 . . ?
C10 C9 C6 121(3) . . ?
C10 C9 H9 119.6 . . ?
C6 C9 H9 119.6 . . ?
C9 C10 C11 125(3) . . ?
C9 C10 H10 117.4 . . ?
C11 C10 H10 117.4 . . ?
C12 C11 C15 120.0 . . ?
C12 C11 C10 112.9(15) . . ?
C15 C11 C10 127.1(15) . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 N21 120.0 . . ?
C12 C13 H13 120.0 . . ?
N21 C13 H13 120.0 . . ?
C14 N21 C13 120.0 . . ?
C14 N21 Pd2 117.4(7) . . ?
C13 N21 Pd2 121.0(7) . . ?
C15 C14 N21 120.0 . . ?
C15 C14 H14 120.0 . . ?
N21 C14 H14 120.0 . . ?
C14 C15 C11 120.0 . . ?
C14 C15 H15 120.0 . . ?
C11 C15 H15 120.0 . . ?
C4B N11B C8B 120.0 . . ?
C4B N11B Pd1 120.0(6) . . ?
C8B N11B Pd1 119.9(6) . . ?
C5B C4B N11B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
N11B C4B H4B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C7B C6B C5B 120.0 . . ?
C7B C6B C9B 121.6(12) . . ?
C5B C6B C9B 118.3(12) . . ?
C6B C7B C8B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C8B C7B H7B 120.0 . . ?
C7B C8B N11B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
N11B C8B H8B 120.0 . . ?
C10B C9B C6B 127(2) . . ?
C10B C9B H9B 116.7 . . ?
C6B C9B H9B 116.7 . . ?
C9B C10B C11B 126(2) . . ?
C9B C10B H10B 117.1 . . ?
C11B C10B H10B 117.1 . . ?
C12B C11B C15B 120.0 . . ?
C12B C11B C10B 121.5(13) . . ?
C15B C11B C10B 118.1(12) . . ?
C11B C12B C13B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
N21B C13B C12B 120.0 . . ?
N21B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C13B N21B C14B 120.0 . . ?
C13B N21B Pd2 118.5(6) . . ?
C14B N21B Pd2 120.7(6) . . ?
C15B C14B N21B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
N21B C14B H14B 120.0 . . ?
C14B C15B C11B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C11B C15B H15B 120.0 . . ?
C17 C16 P22 114.5(9) . . ?
C17 C16 H16A 108.6 . . ?
P22 C16 H16A 108.6 . . ?
C17 C16 H16B 108.6 . . ?
P22 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
C16 C17 C18 113.4(10) . . ?
C16 C17 H17A 108.9 . . ?
C18 C17 H17A 108.9 . . ?
C16 C17 H17B 108.9 . . ?
C18 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 P21 115.4(8) . . ?
C17 C18 H18A 108.4 . . ?
P21 C18 H18A 108.4 . . ?
C17 C18 H18B 108.4 . . ?
P21 C18 H18B 108.4 . . ?
H18A C18 H18B 107.5 . . ?
C19 N22 C23 120.0 . . ?
C19 N22 Pd2 124.1(7) . . ?
C23 N22 Pd2 115.7(7) . . ?
C20 C19 N22 120.0 . . ?
C20 C19 H19 120.0 . . ?
N22 C19 H19 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 C25 119.8(13) . . ?
C22 C21 C25 120.2(13) . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 N22 120.0 . . ?
C22 C23 H23 120.0 . . ?
N22 C23 H23 120.0 . . ?
C25 C24 C26 120(2) . . ?
C25 C24 H24 120.0 . . ?
C26 C24 H24 120.0 . . ?
C24 C25 C21 126(2) . . ?
C24 C25 H25 117.1 . . ?
C21 C25 H25 117.1 . . ?
C27 C26 C30 120.0 . . ?
C27 C26 C24 125.0(14) . . ?
C30 C26 C24 114.9(14) . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
N31 C28 C27 120.0 . . ?
N31 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 N31 C29 120.0 . . ?
C28 N31 Pd3 119.3(7) . . ?
C29 N31 Pd3 120.5(7) . . ?
C30 C29 N31 120.0 . . ?
C30 C29 H29 120.0 . . ?
N31 C29 H29 120.0 . . ?
C29 C30 C26 120.0 . . ?
C29 C30 H30 120.0 . . ?
C26 C30 H30 120.0 . . ?
C19B N22B C23B 120.0 . . ?
C19B N22B Pd2 121.4(5) . . ?
C23B N22B Pd2 117.5(5) . . ?
C20B C19B N22B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
N22B C19B H19B 120.0 . . ?
C19B C20B C21B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C22B C21B C20B 120.0 . . ?
C22B C21B C25B 117.5(12) . . ?
C20B C21B C25B 122.5(12) . . ?
C23B C22B C21B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C22B C23B N22B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
N22B C23B H23B 120.0 . . ?
C25B C24B C26B 133(3) . . ?
C25B C24B H24B 113.6 . . ?
C26B C24B H24B 113.6 . . ?
C24B C25B C21B 128(3) . . ?
C24B C25B H25B 115.8 . . ?
C21B C25B H25B 115.8 . . ?
C27B C26B C30B 120.0 . . ?
C27B C26B C24B 118.1(11) . . ?
C30B C26B C24B 121.9(11) . . ?
C26B C27B C28B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C27B C28B N31B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
N31B C28B H28B 120.0 . . ?
C29B N31B C28B 120.0 . . ?
C29B N31B Pd3 116.9(5) . . ?
C28B N31B Pd3 122.9(5) . . ?
N31B C29B C30B 120.0 . . ?
N31B C29B H29B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C29B C30B C26B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C26B C30B H30B 120.0 . . ?
C32 C31 P31 112.7(7) . . ?
C32 C31 H31A 109.1 . . ?
P31 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
P31 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C33 C32 C31 112.1(9) . . ?
C33 C32 H32A 109.2 . . ?
C31 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
C31 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C32 C33 P32 113.9(8) . . ?
C32 C33 H33A 108.8 . . ?
P32 C33 H33A 108.8 . . ?
C32 C33 H33B 108.8 . . ?
P32 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C34 N32 C38 120.0 . . ?
C34 N32 Pd3 123.1(3) . . ?
C38 N32 Pd3 116.0(3) . . ?
C35 C34 N32 120.0 . . ?
C35 C34 H34 120.0 . . ?
N32 C34 H34 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 C39 121.4(6) . . ?
C35 C36 C39 118.2(7) . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 N32 120.0 . . ?
C37 C38 H38 120.0 . . ?
N32 C38 H38 120.0 . . ?
C40 C39 C36 125.0(11) . . ?
C40 C39 H39 117.5 . . ?
C36 C39 H39 117.5 . . ?
C39 C40 C41 127.7(11) . . ?
C39 C40 H40 116.2 . . ?
C41 C40 H40 116.2 . . ?
C42 C41 C45 120.0 . . ?
C42 C41 C40 121.8(6) . . ?
C45 C41 C40 118.0(6) . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 N12 120.0 . . ?
C42 C43 H43 120.0 . . ?
N12 C43 H43 120.0 . . ?
C44 N12 C43 120.0 . . ?
C44 N12 Pd1 119.6(3) . . ?
C43 N12 Pd1 120.2(3) . . ?
N12 C44 C45 120.0 . . ?
N12 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C41 120.0 . . ?
C44 C45 H45 120.0 . . ?
C41 C45 H45 120.0 . . ?
C47 C46 C51 118.9(10) . . ?
C47 C46 P11 120.5(8) . . ?
C51 C46 P11 120.5(8) . . ?
C48 C47 C46 119.6(11) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C47 C48 C49 122.8(12) . . ?
C47 C48 H48 118.6 . . ?
C49 C48 H48 118.6 . . ?
C50 C49 C48 117.1(11) . . ?
C50 C49 H49 121.5 . . ?
C48 C49 H49 121.5 . . ?
C51 C50 C49 121.3(11) . . ?
C51 C50 H50 119.3 . . ?
C49 C50 H50 119.3 . . ?
C50 C51 C46 120.3(11) . . ?
C50 C51 H51 119.9 . . ?
C46 C51 H51 119.9 . . ?
C53 C52 C57 118.7(10) . . ?
C53 C52 P11 121.3(8) . . ?
C57 C52 P11 119.6(8) . . ?
C52 C53 C54 121.3(11) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 H53 119.4 . . ?
C55 C54 C53 119.8(12) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C54 C55 C56 119.7(11) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C55 C56 C57 120.4(12) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C52 C57 C56 120.0(11) . . ?
C52 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C59 C58 C63 117.6(11) . . ?
C59 C58 P12 122.3(9) . . ?
C63 C58 P12 120.0(9) . . ?
C58 C59 C60 122.0(13) . . ?
C58 C59 H59 119.0 . . ?
C60 C59 H59 119.0 . . ?
C61 C60 C59 119.1(14) . . ?
C61 C60 H60 120.5 . . ?
C59 C60 H60 120.5 . . ?
C62 C61 C60 119.2(14) . . ?
C62 C61 H61 120.4 . . ?
C60 C61 H61 120.4 . . ?
C61 C62 C63 123.1(13) . . ?
C61 C62 H62 118.4 . . ?
C63 C62 H62 118.4 . . ?
C62 C63 C58 118.9(12) . . ?
C62 C63 H63 120.5 . . ?
C58 C63 H63 120.5 . . ?
C65 C64 C69 119.5(11) . . ?
C65 C64 P12 120.6(9) . . ?
C69 C64 P12 119.8(8) . . ?
C64 C65 C66 117.3(11) . . ?
C64 C65 H65 121.4 . . ?
C66 C65 H65 121.4 . . ?
C67 C66 C65 122.3(12) . . ?
C67 C66 H66 118.9 . . ?
C65 C66 H66 118.9 . . ?
C66 C67 C68 122.2(13) . . ?
C66 C67 H67 118.9 . . ?
C68 C67 H67 118.9 . . ?
C67 C68 C69 117.5(12) . . ?
C67 C68 H68 121.3 . . ?
C69 C68 H68 121.3 . . ?
C68 C69 C64 121.2(12) . . ?
C68 C69 H69 119.4 . . ?
C64 C69 H69 119.4 . . ?
C75 C70 C71 120.3(13) . . ?
C75 C70 P21 120.6(10) . . ?
C71 C70 P21 119.1(11) . . ?
C70 C71 C72 118.3(14) . . ?
C70 C71 H71 120.8 . . ?
C72 C71 H71 120.8 . . ?
C73 C72 C71 119.6(15) . . ?
C73 C72 H72 120.2 . . ?
C71 C72 H72 120.2 . . ?
C72 C73 C74 125.1(15) . . ?
C72 C73 H73 117.4 . . ?
C74 C73 H73 117.4 . . ?
C73 C74 C75 115.0(15) . . ?
C73 C74 H74 122.5 . . ?
C75 C74 H74 122.5 . . ?
C70 C75 C74 121.6(14) . . ?
C70 C75 H75 119.2 . . ?
C74 C75 H75 119.2 . . ?
C81 C76 C77 119.1(12) . . ?
C81 C76 P21 121.4(9) . . ?
C77 C76 P21 119.4(10) . . ?
C78 C77 C76 115.9(13) . . ?
C78 C77 H77 122.1 . . ?
C76 C77 H77 122.1 . . ?
C79 C78 C77 124.4(13) . . ?
C79 C78 H78 117.8 . . ?
C77 C78 H78 117.8 . . ?
C80 C79 C78 117.6(14) . . ?
C80 C79 H79 121.2 . . ?
C78 C79 H79 121.2 . . ?
C79 C80 C81 122.1(15) . . ?
C79 C80 H80 119.0 . . ?
C81 C80 H80 119.0 . . ?
C80 C81 C76 120.9(13) . . ?
C80 C81 H81 119.6 . . ?
C76 C81 H81 119.6 . . ?
C87 C82 C83 117.6(12) . . ?
C87 C82 P22 123.4(10) . . ?
C83 C82 P22 119.0(9) . . ?
C84 C83 C82 121.2(12) . . ?
C84 C83 H83 119.4 . . ?
C82 C83 H83 119.4 . . ?
C83 C84 C85 118.3(13) . . ?
C83 C84 H84 120.9 . . ?
C85 C84 H84 120.9 . . ?
C86 C85 C84 124.7(15) . . ?
C86 C85 H85 117.6 . . ?
C84 C85 H85 117.6 . . ?
C85 C86 C87 117.3(14) . . ?
C85 C86 H86 121.4 . . ?
C87 C86 H86 121.4 . . ?
C82 C87 C86 120.7(14) . . ?
C82 C87 H87 119.6 . . ?
C86 C87 H87 119.6 . . ?
C89 C88 C93 118.9(11) . . ?
C89 C88 P22 120.4(9) . . ?
C93 C88 P22 120.6(9) . . ?
C88 C89 C90 119.8(12) . . ?
C88 C89 H89 120.1 . . ?
C90 C89 H89 120.1 . . ?
C91 C90 C89 120.8(13) . . ?
C91 C90 H90 119.6 . . ?
C89 C90 H90 119.6 . . ?
C92 C91 C90 119.2(12) . . ?
C92 C91 H91 120.4 . . ?
C90 C91 H91 120.4 . . ?
C91 C92 C93 122.3(12) . . ?
C91 C92 H92 118.8 . . ?
C93 C92 H92 118.8 . . ?
C92 C93 C88 118.9(12) . . ?
C92 C93 H93 120.6 . . ?
C88 C93 H93 120.6 . . ?
C99 C94 C95 120.3(11) . . ?
C99 C94 P31 121.0(9) . . ?
C95 C94 P31 118.7(9) . . ?
C96 C95 C94 119.0(13) . . ?
C96 C95 H95 120.5 . . ?
C94 C95 H95 120.5 . . ?
C97 C96 C95 121.7(14) . . ?
C97 C96 H96 119.1 . . ?
C95 C96 H96 119.1 . . ?
C96 C97 C98 119.7(13) . . ?
C96 C97 H97 120.2 . . ?
C98 C97 H97 120.2 . . ?
C97 C98 C99 119.4(12) . . ?
C97 C98 H98 120.3 . . ?
C99 C98 H98 120.3 . . ?
C94 C99 C98 119.9(12) . . ?
C94 C99 H99 120.1 . . ?
C98 C99 H99 120.1 . . ?
C105 C100 C101 120.7(11) . . ?
C105 C100 P31 122.1(9) . . ?
C101 C100 P31 116.9(8) . . ?
C102 C101 C100 117.6(12) . . ?
C102 C101 H101 121.2 . . ?
C100 C101 H101 121.2 . . ?
C101 C102 C103 121.2(14) . . ?
C101 C102 H102 119.4 . . ?
C103 C102 H102 119.4 . . ?
C102 C103 C104 119.0(13) . . ?
C102 C103 H103 120.5 . . ?
C104 C103 H103 120.5 . . ?
C105 C104 C103 121.3(13) . . ?
C105 C104 H104 119.3 . . ?
C103 C104 H104 119.3 . . ?
C100 C105 C104 119.9(12) . . ?
C100 C105 H105 120.0 . . ?
C104 C105 H105 120.0 . . ?
C111 C106 C107 118.5(11) . . ?
C111 C106 P32 119.2(9) . . ?
C107 C106 P32 122.2(9) . . ?
C108 C107 C106 121.6(12) . . ?
C108 C107 H107 119.2 . . ?
C106 C107 H107 119.2 . . ?
C107 C108 C109 119.5(12) . . ?
C107 C108 H108 120.2 . . ?
C109 C108 H108 120.2 . . ?
C110 C109 C108 118.2(12) . . ?
C110 C109 H109 120.9 . . ?
C108 C109 H109 120.9 . . ?
C109 C110 C111 121.3(13) . . ?
C109 C110 H110 119.4 . . ?
C111 C110 H110 119.4 . . ?
C106 C111 C110 120.7(12) . . ?
C106 C111 H111 119.7 . . ?
C110 C111 H111 119.7 . . ?
C113 C112 C117 117.2(12) . . ?
C113 C112 P32 121.1(9) . . ?
C117 C112 P32 121.4(9) . . ?
C112 C113 C114 119.9(13) . . ?
C112 C113 H113 120.1 . . ?
C114 C113 H113 120.1 . . ?
C115 C114 C113 120.9(14) . . ?
C115 C114 H114 119.6 . . ?
C113 C114 H114 119.6 . . ?
C116 C115 C114 121.3(16) . . ?
C116 C115 H115 119.4 . . ?
C114 C115 H115 119.4 . . ?
C115 C116 C117 120.8(14) . . ?
C115 C116 H116 119.6 . . ?
C117 C116 H116 119.6 . . ?
C116 C117 C112 119.8(12) . . ?
C116 C117 H117 120.1 . . ?
C112 C117 H117 120.1 . . ?
O2 S1 O3 116.0(6) . . ?
O2 S1 O1 111.0(6) . . ?
O3 S1 O1 114.1(6) . . ?
O2 S1 C700 107.0(7) . . ?
O3 S1 C700 106.0(7) . . ?
O1 S1 C700 101.2(7) . . ?
F1 C700 F2 107.4(14) . . ?
F1 C700 F3 106.0(14) . . ?
F2 C700 F3 108.8(13) . . ?
F1 C700 S1 113.1(11) . . ?
F2 C700 S1 109.6(12) . . ?
F3 C700 S1 111.8(11) . . ?
O6 S42 O4 113.4(11) . . ?
O6 S42 O5 114.9(9) . . ?
O4 S42 O5 113.9(9) . . ?
O6 S42 C200 106.5(13) . . ?
O4 S42 C200 103.0(13) . . ?
O5 S42 C200 103.5(12) . . ?
F6 C200 F4 108(3) . . ?
F6 C200 F5 108(2) . . ?
F4 C200 F5 103(3) . . ?
F6 C200 S42 115(2) . . ?
F4 C200 S42 112(2) . . ?
F5 C200 S42 110(2) . . ?
O9 S3 O8 110.8(7) . . ?
O9 S3 O7 114.1(8) . . ?
O8 S3 O7 116.2(9) . . ?
O9 S3 C300 104.4(10) . . ?
O8 S3 C300 100.6(11) . . ?
O7 S3 C300 109.1(12) . . ?
F7 C300 F8 116(3) . . ?
F7 C300 F9 107(2) . . ?
F8 C300 F9 107(2) . . ?
F7 C300 S3 112(2) . . ?
F8 C300 S3 109(2) . . ?
F9 C300 S3 105(2) . . ?
O11 S4 O12 116.7(8) . . ?
O11 S4 O10 107.7(10) . . ?
O12 S4 O10 114.4(9) . . ?
O11 S4 C400 103.6(8) . . ?
O12 S4 C400 108.8(7) . . ?
O10 S4 C400 104.3(10) . . ?
F10 C400 F12 99.8(14) . . ?
F10 C400 F11B 105.0(19) . . ?
F12 C400 F11B 59.3(12) . . ?
F10 C400 F11 97.4(13) . . ?
F12 C400 F11 94.6(12) . . ?
F11B C400 F11 35.5(9) . . ?
F10 C400 F10B 34.5(9) . . ?
F12 C400 F10B 124(2) . . ?
F11B C400 F10B 95.2(13) . . ?
F11 C400 F10B 71.8(13) . . ?
F10 C400 F12B 91.6(13) . . ?
F12 C400 F12B 35.2(10) . . ?
F11B C400 F12B 94.4(12) . . ?
F11 C400 F12B 129.7(18) . . ?
F10B C400 F12B 125.7(19) . . ?
F10 C400 S4 128.2(14) . . ?
F12 C400 S4 120.8(14) . . ?
F11B C400 S4 122.5(15) . . ?
F11 C400 S4 108.9(14) . . ?
F10B C400 S4 115.3(16) . . ?
F12B C400 S4 103(2) . . ?
O14 S5 O15 120.0(14) . . ?
O14 S5 O13 119.8(12) . . ?
O15 S5 O13 111.3(12) . . ?
O14 S5 C500 105.5(16) . . ?
O15 S5 C500 97.8(15) . . ?
O13 S5 C500 96.2(16) . . ?
F14 C500 F13 116(3) . . ?
F14 C500 F15 105(3) . . ?
F13 C500 F15 98(2) . . ?
F14 C500 S5 126(3) . . ?
F13 C500 S5 105(2) . . ?
F15 C500 S5 103.2(17) . . ?
O14B S105 O13B 127.2(14) . . ?
O14B S105 O15B 103.8(17) . . ?
O13B S105 O15B 99.3(14) . . ?
O14B S105 C501 120(2) . . ?
O13B S105 C501 101.7(19) . . ?
O15B S105 C501 100(2) . . ?
F14B C501 F15B 118(4) . . ?
F14B C501 F13B 124(4) . . ?
F15B C501 F13B 95(3) . . ?
F14B C501 S105 110(3) . . ?
F15B C501 S105 107(3) . . ?
F13B C501 S105 101(2) . . ?
O17 S6 O18 116.8(9) . . ?
O17 S6 O16 114.2(9) . . ?
O18 S6 O16 113.6(9) . . ?
O17 S6 C600 100.0(9) . . ?
O18 S6 C600 105.7(9) . . ?
O16 S6 C600 104.2(10) . . ?
F17 C600 F16 110.0(16) . . ?
F17 C600 F18 109.6(15) . . ?
F16 C600 F18 110.7(16) . . ?
F17 C600 S6 110.0(19) . . ?
F16 C600 S6 107.1(18) . . ?
F18 C600 S6 109.3(17) . . ?
O18B S106 O16B 118.1(17) . . ?
O18B S106 O17B 96(2) . . ?
O16B S106 O17B 107(2) . . ?
O18B S106 C601 115.3(14) . . ?
O16B S106 C601 114.9(14) . . ?
O17B S106 C601 102(2) . . ?
F18B C601 F17B 107.8(15) . . ?
F18B C601 F16B 109.2(16) . . ?
F17B C601 F16B 107.7(16) . . ?
F18B C601 S106 114.2(19) . . ?
F17B C601 S106 113.9(19) . . ?
F16B C601 S106 104(2) . . ?
N900 C900 C901 168(3) . . ?
C900 C901 H01A 109.5 . . ?
C900 C901 H01B 109.5 . . ?
H01A C901 H01B 109.5 . . ?
C900 C901 H01C 109.5 . . ?
H01A C901 H01C 109.5 . . ?
H01B C901 H01C 109.5 . . ?
N902 C902 C903 164(4) . . ?
C902 C903 H03A 109.5 . . ?
C902 C903 H03B 109.5 . . ?
H03A C903 H03B 109.5 . . ?
C902 C903 H03C 109.5 . . ?
H03A C903 H03C 109.5 . . ?
H03B C903 H03C 109.5 . . ?
N904 C904 C905 168(4) . . ?
C904 C905 H05A 109.5 . . ?
C904 C905 H05B 109.5 . . ?
H05A C905 H05B 109.5 . . ?
C904 C905 H05C 109.5 . . ?
H05A C905 H05C 109.5 . . ?
H05B C905 H05C 109.5 . . ?
N906 C906 C907 179(3) . . ?
C906 C907 H06A 109.5 . . ?
C906 C907 H06B 109.5 . . ?
H06A C907 H06B 109.5 . . ?
C906 C907 H06C 109.5 . . ?
H06A C907 H06C 109.5 . . ?
H06B C907 H06C 109.5 . . ?
C806 C801 C802 124(2) . . ?
C806 C801 H801 118.2 . . ?
C802 C801 H801 118.2 . . ?
C803 C802 C801 120(2) . . ?
C803 C802 H802 119.9 . . ?
C801 C802 H802 119.9 . . ?
C802 C803 C804 119(2) . . ?
C802 C803 H803 120.4 . . ?
C804 C803 H803 120.4 . . ?
C805 C804 C803 114.7(19) . . ?
C805 C804 H804 122.6 . . ?
C803 C804 H804 122.6 . . ?
C806 C805 C804 126(2) . . ?
C806 C805 H805 116.9 . . ?
C804 C805 H805 116.9 . . ?
C805 C806 C801 116(2) . . ?
C805 C806 H806 122.0 . . ?
C801 C806 H806 122.0 . . ?
C808 C807 C809 120.1(16) . . ?
C808 C807 H807 120.0 . . ?
C809 C807 H807 120.0 . . ?
C809 C808 C807 120.3(16) 2_656 . ?
C809 C808 H808 119.9 2_656 . ?
C807 C808 H808 119.9 . . ?
C808 C809 C807 119.6(16) 2_656 . ?
C808 C809 H809 120.2 2_656 . ?
C807 C809 H809 120.2 . . ?
C811 C810 C815 120.0 . . ?
C811 C810 H810 120.0 . . ?
C815 C810 H810 120.0 . . ?
C810 C811 C812 120.0 . . ?
C810 C811 H811 120.0 . . ?
C812 C811 H811 120.0 . . ?
C813 C812 C811 120.0 . . ?
C813 C812 H812 120.0 . . ?
C811 C812 H812 120.0 . . ?
C814 C813 C812 120.0 . . ?
C814 C813 H813 120.0 . . ?
C812 C813 H813 120.0 . . ?
C813 C814 C815 120.0 . . ?
C813 C814 H814 120.0 . . ?
C815 C814 H814 120.0 . . ?
C814 C815 C810 120.0 . . ?
C814 C815 H815 120.0 . . ?
C810 C815 H815 120.0 . . ?
C817 C816 C821 120.0 . . ?
C817 C816 H816 120.0 . . ?
C821 C816 H816 120.0 . . ?
C818 C817 C816 120.0 . . ?
C818 C817 H817 120.0 . . ?
C816 C817 H817 120.0 . . ?
C817 C818 C819 120.0 . . ?
C817 C818 H818 120.0 . . ?
C819 C818 H818 120.0 . . ?
C820 C819 C818 120.0 . . ?
C820 C819 H819 120.0 . . ?
C818 C819 H819 120.0 . . ?
C821 C820 C819 120.0 . . ?
C821 C820 H820 120.0 . . ?
C819 C820 H820 120.0 . . ?
C820 C821 C816 120.0 . . ?
C820 C821 H821 120.0 . . ?
C816 C821 H821 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N11 2.089(9) . ?
Pd1 N12 2.092(5) . ?
Pd1 N11B 2.097(9) . ?
Pd1 P11 2.272(3) . ?
Pd1 P12 2.272(3) . ?
Pd2 N22 2.030(11) . ?
Pd2 N21B 2.040(10) . ?
Pd2 N22B 2.141(8) . ?
Pd2 N21 2.163(11) . ?
Pd2 P22 2.270(3) . ?
Pd2 P21 2.282(3) . ?
Pd3 N31B 2.077(8) . ?
Pd3 N32 2.103(5) . ?
Pd3 N31 2.176(11) . ?
Pd3 P31 2.267(3) . ?
Pd3 P32 2.282(3) . ?
P11 C52 1.796(11) . ?
P11 C1 1.809(11) . ?
P11 C46 1.840(11) . ?
P12 C64 1.800(11) . ?
P12 C58 1.803(11) . ?
P12 C3 1.813(11) . ?
P21 C18 1.811(12) . ?
P21 C76 1.825(13) . ?
P21 C70 1.838(13) . ?
P22 C16 1.798(11) . ?
P22 C88 1.831(11) . ?
P22 C82 1.831(13) . ?
P31 C31 1.799(11) . ?
P31 C94 1.807(11) . ?
P31 C100 1.825(11) . ?
P32 C112 1.790(12) . ?
P32 C106 1.801(11) . ?
P32 C33 1.831(11) . ?
C1 C2 1.521(15) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.508(15) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N11 C4 1.3900 . ?
N11 C8 1.3900 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C7 1.3900 . ?
C6 C9 1.46(3) . ?
C7 C8 1.3900 . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.31(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.51(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 C15 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 N21 1.3900 . ?
C13 H13 0.9500 . ?
N21 C14 1.3900 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
N11B C4B 1.3900 . ?
N11B C8B 1.3900 . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9500 . ?
C5B C6B 1.3900 . ?
C5B H5B 0.9500 . ?
C6B C7B 1.3900 . ?
C6B C9B 1.50(2) . ?
C7B C8B 1.3900 . ?
C7B H7B 0.9500 . ?
C8B H8B 0.9500 . ?
C9B C10B 1.35(3) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.53(2) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.3900 . ?
C11B C15B 1.3900 . ?
C12B C13B 1.3900 . ?
C12B H12B 0.9500 . ?
C13B N21B 1.3900 . ?
C13B H13B 0.9500 . ?
N21B C14B 1.3900 . ?
C14B C15B 1.3900 . ?
C14B H14B 0.9500 . ?
C15B H15B 0.9500 . ?
C16 C17 1.500(17) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.522(17) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
N22 C19 1.3900 . ?
N22 C23 1.3900 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 C21 1.3900 . ?
C20 H20 0.9500 . ?
C21 C22 1.3900 . ?
C21 C25 1.48(2) . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.42(4) . ?
C24 C26 1.50(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.3900 . ?
C26 C30 1.3900 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 N31 1.3900 . ?
C28 H28 0.9500 . ?
N31 C29 1.3900 . ?
C29 C30 1.3900 . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
N22B C19B 1.3900 . ?
N22B C23B 1.3900 . ?
C19B C20B 1.3900 . ?
C19B H19B 0.9500 . ?
C20B C21B 1.3900 . ?
C20B H20B 0.9500 . ?
C21B C22B 1.3900 . ?
C21B C25B 1.53(2) . ?
C22B C23B 1.3900 . ?
C22B H22B 0.9500 . ?
C23B H23B 0.9500 . ?
C24B C25B 1.16(3) . ?
C24B C26B 1.48(2) . ?
C24B H24B 0.9500 . ?
C25B H25B 0.9500 . ?
C26B C27B 1.3900 . ?
C26B C30B 1.3900 . ?
C27B C28B 1.3900 . ?
C27B H27B 0.9500 . ?
C28B N31B 1.3900 . ?
C28B H28B 0.9500 . ?
N31B C29B 1.3900 . ?
C29B C30B 1.3900 . ?
C29B H29B 0.9500 . ?
C30B H30B 0.9500 . ?
C31 C32 1.571(14) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.507(15) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
N32 C34 1.3900 . ?
N32 C38 1.3900 . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 C37 1.3900 . ?
C36 C39 1.472(12) . ?
C37 C38 1.3900 . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.329(15) . ?
C39 H39 0.9500 . ?
C40 C41 1.489(12) . ?
C40 H40 0.9500 . ?
C41 C42 1.3900 . ?
C41 C45 1.3900 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 N12 1.3900 . ?
C43 H43 0.9500 . ?
N12 C44 1.3900 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.383(14) . ?
C46 C51 1.401(14) . ?
C47 C48 1.339(15) . ?
C47 H47 0.9500 . ?
C48 C49 1.390(16) . ?
C48 H48 0.9500 . ?
C49 C50 1.387(16) . ?
C49 H49 0.9500 . ?
C50 C51 1.348(15) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.381(14) . ?
C52 C57 1.387(15) . ?
C53 C54 1.409(16) . ?
C53 H53 0.9500 . ?
C54 C55 1.367(17) . ?
C54 H54 0.9500 . ?
C55 C56 1.387(16) . ?
C55 H55 0.9500 . ?
C56 C57 1.410(16) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C59 1.375(16) . ?
C58 C63 1.410(16) . ?
C59 C60 1.398(16) . ?
C59 H59 0.9500 . ?
C60 C61 1.364(19) . ?
C60 H60 0.9500 . ?
C61 C62 1.359(18) . ?
C61 H61 0.9500 . ?
C62 C63 1.364(16) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C65 1.366(14) . ?
C64 C69 1.411(15) . ?
C65 C66 1.463(17) . ?
C65 H65 0.9500 . ?
C66 C67 1.292(17) . ?
C66 H66 0.9500 . ?
C67 C68 1.389(17) . ?
C67 H67 0.9500 . ?
C68 C69 1.409(16) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C75 1.328(17) . ?
C70 C71 1.375(17) . ?
C71 C72 1.400(18) . ?
C71 H71 0.9500 . ?
C72 C73 1.29(2) . ?
C72 H72 0.9500 . ?
C73 C74 1.360(18) . ?
C73 H73 0.9500 . ?
C74 C75 1.418(18) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 C81 1.388(17) . ?
C76 C77 1.429(16) . ?
C77 C78 1.391(17) . ?
C77 H77 0.9500 . ?
C78 C79 1.377(18) . ?
C78 H78 0.9500 . ?
C79 C80 1.345(18) . ?
C79 H79 0.9500 . ?
C80 C81 1.369(18) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C82 C87 1.347(17) . ?
C82 C83 1.423(15) . ?
C83 C84 1.345(16) . ?
C83 H83 0.9500 . ?
C84 C85 1.358(17) . ?
C84 H84 0.9500 . ?
C85 C86 1.308(19) . ?
C85 H85 0.9500 . ?
C86 C87 1.44(2) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C88 C89 1.371(15) . ?
C88 C93 1.415(15) . ?
C89 C90 1.386(16) . ?
C89 H89 0.9500 . ?
C90 C91 1.362(17) . ?
C90 H90 0.9500 . ?
C91 C92 1.354(16) . ?
C91 H91 0.9500 . ?
C92 C93 1.358(15) . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C94 C99 1.361(14) . ?
C94 C95 1.381(16) . ?
C95 C96 1.381(17) . ?
C95 H95 0.9500 . ?
C96 C97 1.343(17) . ?
C96 H96 0.9500 . ?
C97 C98 1.385(18) . ?
C97 H97 0.9500 . ?
C98 C99 1.399(16) . ?
C98 H98 0.9500 . ?
C99 H99 0.9500 . ?
C100 C105 1.335(15) . ?
C100 C101 1.431(16) . ?
C101 C102 1.369(17) . ?
C101 H101 0.9500 . ?
C102 C103 1.374(19) . ?
C102 H102 0.9500 . ?
C103 C104 1.374(19) . ?
C103 H103 0.9500 . ?
C104 C105 1.368(16) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 C111 1.368(15) . ?
C106 C107 1.394(16) . ?
C107 C108 1.380(16) . ?
C107 H107 0.9500 . ?
C108 C109 1.411(18) . ?
C108 H108 0.9500 . ?
C109 C110 1.378(18) . ?
C109 H109 0.9500 . ?
C110 C111 1.393(16) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C112 C113 1.373(16) . ?
C112 C117 1.415(16) . ?
C113 C114 1.403(19) . ?
C113 H113 0.9500 . ?
C114 C115 1.343(19) . ?
C114 H114 0.9500 . ?
C115 C116 1.302(18) . ?
C115 H115 0.9500 . ?
C116 C117 1.404(18) . ?
C116 H116 0.9500 . ?
C117 H117 0.9500 . ?
S1 O2 1.413(8) . ?
S1 O3 1.418(10) . ?
S1 O1 1.437(9) . ?
S1 C700 1.761(15) . ?
C700 F1 1.315(17) . ?
C700 F2 1.332(18) . ?
C700 F3 1.355(17) . ?
S42 O6 1.393(16) . ?
S42 O4 1.451(18) . ?
S42 O5 1.455(12) . ?
S42 C200 1.76(3) . ?
C200 F6 1.28(3) . ?
C200 F4 1.28(3) . ?
C200 F5 1.39(3) . ?
S3 O9 1.447(10) . ?
S3 O8 1.454(13) . ?
S3 O7 1.530(17) . ?
S3 C300 1.83(3) . ?
C300 F7 1.24(3) . ?
C300 F8 1.27(3) . ?
C300 F9 1.41(3) . ?
S4 O11 1.370(14) . ?
S4 O12 1.375(10) . ?
S4 O10 1.41(2) . ?
S4 C400 1.60(2) . ?
C400 F10 1.385(12) . ?
C400 F12 1.392(12) . ?
C400 F11B 1.402(12) . ?
C400 F11 1.427(12) . ?
C400 F10B 1.431(12) . ?
C400 F12B 1.442(13) . ?
S5 O14 1.32(2) . ?
S5 O15 1.47(2) . ?
S5 O13 1.471(19) . ?
S5 C500 1.798(18) . ?
C500 F14 1.19(4) . ?
C500 F13 1.45(5) . ?
C500 F15 1.61(4) . ?
S105 O14B 1.37(3) . ?
S105 O13B 1.51(2) . ?
S105 O15B 1.62(4) . ?
S105 C501 1.804(19) . ?
C501 F14B 1.30(5) . ?
C501 F15B 1.32(5) . ?
C501 F13B 1.48(6) . ?
S6 O17 1.430(11) . ?
S6 O18 1.431(12) . ?
S6 O16 1.433(12) . ?
S6 C600 1.82(2) . ?
C600 F17 1.363(15) . ?
C600 F16 1.363(16) . ?
C600 F18 1.372(15) . ?
S106 O18B 1.412(14) . ?
S106 O16B 1.421(14) . ?
S106 O17B 1.437(16) . ?
S106 C601 1.82(3) . ?
C601 F18B 1.374(16) . ?
C601 F17B 1.378(16) . ?
C601 F16B 1.380(16) . ?
N900 C900 1.266(17) . ?
C900 C901 1.448(12) . ?
C901 H01A 0.9800 . ?
C901 H01B 0.9800 . ?
C901 H01C 0.9800 . ?
N902 C902 1.30(2) . ?
C902 C903 1.438(13) . ?
C903 H03A 0.9800 . ?
C903 H03B 0.9800 . ?
C903 H03C 0.9800 . ?
N904 C904 1.28(2) . ?
C904 C905 1.445(13) . ?
C905 H05A 0.9800 . ?
C905 H05B 0.9800 . ?
C905 H05C 0.9800 . ?
N906 C906 1.267(17) . ?
C906 C907 1.429(13) . ?
C907 H06A 0.9800 . ?
C907 H06B 0.9800 . ?
C907 H06C 0.9800 . ?
C801 C806 1.34(2) . ?
C801 C802 1.36(3) . ?
C801 H801 0.9500 . ?
C802 C803 1.28(2) . ?
C802 H802 0.9500 . ?
C803 C804 1.45(2) . ?
C803 H803 0.9500 . ?
C804 C805 1.37(2) . ?
C804 H804 0.9500 . ?
C805 C806 1.27(2) . ?
C805 H805 0.9500 . ?
C806 H806 0.9500 . ?
C807 C808 1.357(19) . ?
C807 C809 1.40(2) . ?
C807 H807 0.9500 . ?
C808 C809 1.35(2) 2_656 ?
C808 H808 0.9500 . ?
C809 C808 1.35(2) 2_656 ?
C809 H809 0.9500 . ?
C810 C811 1.3900 . ?
C810 C815 1.3900 . ?
C810 H810 0.9500 . ?
C811 C812 1.3900 . ?
C811 H811 0.9500 . ?
C812 C813 1.3900 . ?
C812 H812 0.9500 . ?
C813 C814 1.3900 . ?
C813 H813 0.9500 . ?
C814 C815 1.3900 . ?
C814 H814 0.9500 . ?
C815 H815 0.9500 . ?
C816 C817 1.3900 . ?
C816 C821 1.3900 . ?
C816 H816 0.9500 . ?
C817 C818 1.3900 . ?
C817 H817 0.9500 . ?
C818 C819 1.3900 . ?
C818 H818 0.9500 . ?
C819 C820 1.3900 . ?
C819 H819 0.9500 . ?
C820 C821 1.3900 . ?
C820 H820 0.9500 . ?
C821 H821 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N11 Pd1 P11 C52 -89(5) . . . . ?
N12 Pd1 P11 C52 -26.3(4) . . . . ?
N11B Pd1 P11 C52 42(5) . . . . ?
P12 Pd1 P11 C52 153.8(4) . . . . ?
N11 Pd1 P11 C1 152(5) . . . . ?
N12 Pd1 P11 C1 -145.4(4) . . . . ?
N11B Pd1 P11 C1 -77(5) . . . . ?
P12 Pd1 P11 C1 34.7(4) . . . . ?
N11 Pd1 P11 C46 30(5) . . . . ?
N12 Pd1 P11 C46 92.1(4) . . . . ?
N11B Pd1 P11 C46 160(5) . . . . ?
P12 Pd1 P11 C46 -87.8(4) . . . . ?
N11 Pd1 P12 C64 30.2(5) . . . . ?
N12 Pd1 P12 C64 27(4) . . . . ?
N11B Pd1 P12 C64 19.5(5) . . . . ?
P11 Pd1 P12 C64 -154.9(4) . . . . ?
N11 Pd1 P12 C58 -86.2(5) . . . . ?
N12 Pd1 P12 C58 -89(4) . . . . ?
N11B Pd1 P12 C58 -96.9(5) . . . . ?
P11 Pd1 P12 C58 88.7(4) . . . . ?
N11 Pd1 P12 C3 150.7(5) . . . . ?
N12 Pd1 P12 C3 148(4) . . . . ?
N11B Pd1 P12 C3 140.0(5) . . . . ?
P11 Pd1 P12 C3 -34.4(4) . . . . ?
N22 Pd2 P21 C18 131(4) . . . . ?
N21B Pd2 P21 C18 137.9(6) . . . . ?
N22B Pd2 P21 C18 61(2) . . . . ?
N21 Pd2 P21 C18 147.0(6) . . . . ?
P22 Pd2 P21 C18 -40.0(5) . . . . ?
N22 Pd2 P21 C76 -106(4) . . . . ?
N21B Pd2 P21 C76 -98.3(6) . . . . ?
N22B Pd2 P21 C76 -175(2) . . . . ?
N21 Pd2 P21 C76 -89.2(6) . . . . ?
P22 Pd2 P21 C76 83.8(5) . . . . ?
N22 Pd2 P21 C70 13(4) . . . . ?
N21B Pd2 P21 C70 20.2(5) . . . . ?
N22B Pd2 P21 C70 -57(2) . . . . ?
N21 Pd2 P21 C70 29.3(6) . . . . ?
P22 Pd2 P21 C70 -157.7(5) . . . . ?
N22 Pd2 P22 C16 -138.1(6) . . . . ?
N21B Pd2 P22 C16 -112(4) . . . . ?
N22B Pd2 P22 C16 -128.6(6) . . . . ?
N21 Pd2 P22 C16 153(4) . . . . ?
P21 Pd2 P22 C16 41.1(5) . . . . ?
N22 Pd2 P22 C88 101.2(5) . . . . ?
N21B Pd2 P22 C88 128(4) . . . . ?
N22B Pd2 P22 C88 110.7(4) . . . . ?
N21 Pd2 P22 C88 32(4) . . . . ?
P21 Pd2 P22 C88 -79.7(4) . . . . ?
N22 Pd2 P22 C82 -16.7(6) . . . . ?
N21B Pd2 P22 C82 10(4) . . . . ?
N22B Pd2 P22 C82 -7.2(5) . . . . ?
N21 Pd2 P22 C82 -85(4) . . . . ?
P21 Pd2 P22 C82 162.5(4) . . . . ?
N31B Pd3 P31 C31 141.7(5) . . . . ?
N32 Pd3 P31 C31 108(3) . . . . ?
N31 Pd3 P31 C31 132.9(6) . . . . ?
P32 Pd3 P31 C31 -41.3(4) . . . . ?
N31B Pd3 P31 C94 -93.3(5) . . . . ?
N32 Pd3 P31 C94 -127(3) . . . . ?
N31 Pd3 P31 C94 -102.1(5) . . . . ?
P32 Pd3 P31 C94 83.7(4) . . . . ?
N31B Pd3 P31 C100 26.5(5) . . . . ?
N32 Pd3 P31 C100 -7(3) . . . . ?
N31 Pd3 P31 C100 17.7(5) . . . . ?
P32 Pd3 P31 C100 -156.6(4) . . . . ?
N31B Pd3 P32 C112 -60(4) . . . . ?
N32 Pd3 P32 C112 -20.4(4) . . . . ?
N31 Pd3 P32 C112 56(6) . . . . ?
P31 Pd3 P32 C112 157.8(4) . . . . ?
N31B Pd3 P32 C106 60(4) . . . . ?
N32 Pd3 P32 C106 99.4(5) . . . . ?
N31 Pd3 P32 C106 176(5) . . . . ?
P31 Pd3 P32 C106 -82.4(4) . . . . ?
N31B Pd3 P32 C33 -178(66) . . . . ?
N32 Pd3 P32 C33 -138.5(5) . . . . ?
N31 Pd3 P32 C33 -62(6) . . . . ?
P31 Pd3 P32 C33 39.7(4) . . . . ?
C52 P11 C1 C2 -179.5(8) . . . . ?
C46 P11 C1 C2 68.3(9) . . . . ?
Pd1 P11 C1 C2 -56.7(9) . . . . ?
P11 C1 C2 C3 73.6(11) . . . . ?
C1 C2 C3 P12 -73.7(12) . . . . ?
C64 P12 C3 C2 180.0(9) . . . . ?
C58 P12 C3 C2 -69.2(10) . . . . ?
Pd1 P12 C3 C2 56.8(10) . . . . ?
N12 Pd1 N11 C4 90.1(8) . . . . ?
N11B Pd1 N11 C4 -2(4) . . . . ?
P11 Pd1 N11 C4 153(4) . . . . ?
P12 Pd1 N11 C4 -89.7(8) . . . . ?
N12 Pd1 N11 C8 -85.9(9) . . . . ?
N11B Pd1 N11 C8 -178(5) . . . . ?
P11 Pd1 N11 C8 -23(5) . . . . ?
P12 Pd1 N11 C8 94.2(9) . . . . ?
C8 N11 C4 C5 0.0 . . . . ?
Pd1 N11 C4 C5 -176.2(11) . . . . ?
N11 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C5 C6 C9 179(2) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C9 C6 C7 C8 -179.1(19) . . . . ?
C6 C7 C8 N11 0.0 . . . . ?
C4 N11 C8 C7 0.0 . . . . ?
Pd1 N11 C8 C7 175.9(12) . . . . ?
C7 C6 C9 C10 176(2) . . . . ?
C5 C6 C9 C10 -3(4) . . . . ?
C6 C9 C10 C11 -166(2) . . . . ?
C9 C10 C11 C12 177(3) . . . . ?
C9 C10 C11 C15 -1(4) . . . . ?
C15 C11 C12 C13 0.0 . . . . ?
C10 C11 C12 C13 -178.2(19) . . . . ?
C11 C12 C13 N21 0.0 . . . . ?
C12 C13 N21 C14 0.0 . . . . ?
C12 C13 N21 Pd2 165.1(12) . . . . ?
N22 Pd2 N21 C14 87.2(10) . . . . ?
N21B Pd2 N21 C14 6(5) . . . . ?
N22B Pd2 N21 C14 78.2(10) . . . . ?
P22 Pd2 N21 C14 157(3) . . . . ?
P21 Pd2 N21 C14 -91.3(9) . . . . ?
N22 Pd2 N21 C13 -78.3(9) . . . . ?
N21B Pd2 N21 C13 -159(6) . . . . ?
N22B Pd2 N21 C13 -87.3(9) . . . . ?
P22 Pd2 N21 C13 -9(4) . . . . ?
P21 Pd2 N21 C13 103.2(9) . . . . ?
C13 N21 C14 C15 0.0 . . . . ?
Pd2 N21 C14 C15 -165.7(12) . . . . ?
N21 C14 C15 C11 0.0 . . . . ?
C12 C11 C15 C14 0.0 . . . . ?
C10 C11 C15 C14 178(2) . . . . ?
N11 Pd1 N11B C4B 177(5) . . . . ?
N12 Pd1 N11B C4B 90.0(8) . . . . ?
P11 Pd1 N11B C4B 21(5) . . . . ?
P12 Pd1 N11B C4B -90.3(8) . . . . ?
N11 Pd1 N11B C8B 1(4) . . . . ?
N12 Pd1 N11B C8B -86.1(9) . . . . ?
P11 Pd1 N11B C8B -155(4) . . . . ?
P12 Pd1 N11B C8B 93.6(9) . . . . ?
C8B N11B C4B C5B 0.0 . . . . ?
Pd1 N11B C4B C5B -176.1(12) . . . . ?
N11B C4B C5B C6B 0.0 . . . . ?
C4B C5B C6B C7B 0.0 . . . . ?
C4B C5B C6B C9B 176.0(16) . . . . ?
C5B C6B C7B C8B 0.0 . . . . ?
C9B C6B C7B C8B -175.9(17) . . . . ?
C6B C7B C8B N11B 0.0 . . . . ?
C4B N11B C8B C7B 0.0 . . . . ?
Pd1 N11B C8B C7B 176.1(12) . . . . ?
C7B C6B C9B C10B 5(3) . . . . ?
C5B C6B C9B C10B -170.8(19) . . . . ?
C6B C9B C10B C11B 173.2(19) . . . . ?
C9B C10B C11B C12B 8(3) . . . . ?
C9B C10B C11B C15B -164.3(18) . . . . ?
C15B C11B C12B C13B 0.0 . . . . ?
C10B C11B C12B C13B -172.5(17) . . . . ?
C11B C12B C13B N21B 0.0 . . . . ?
C12B C13B N21B C14B 0.0 . . . . ?
C12B C13B N21B Pd2 170.1(11) . . . . ?
N22 Pd2 N21B C13B -87.8(9) . . . . ?
N22B Pd2 N21B C13B -97.4(8) . . . . ?
N21 Pd2 N21B C13B 10(5) . . . . ?
P22 Pd2 N21B C13B -114(4) . . . . ?
P21 Pd2 N21B C13B 92.9(8) . . . . ?
N22 Pd2 N21B C14B 82.3(8) . . . . ?
N22B Pd2 N21B C14B 72.6(8) . . . . ?
N21 Pd2 N21B C14B -180(100) . . . . ?
P22 Pd2 N21B C14B 56(5) . . . . ?
P21 Pd2 N21B C14B -97.0(8) . . . . ?
C13B N21B C14B C15B 0.0 . . . . ?
Pd2 N21B C14B C15B -169.9(11) . . . . ?
N21B C14B C15B C11B 0.0 . . . . ?
C12B C11B C15B C14B 0.0 . . . . ?
C10B C11B C15B C14B 172.7(16) . . . . ?
C88 P22 C16 C17 63.6(10) . . . . ?
C82 P22 C16 C17 173.6(9) . . . . ?
Pd2 P22 C16 C17 -60.6(10) . . . . ?
P22 C16 C17 C18 71.4(13) . . . . ?
C16 C17 C18 P21 -71.5(13) . . . . ?
C76 P21 C18 C17 -69.6(11) . . . . ?
C70 P21 C18 C17 178.3(10) . . . . ?
Pd2 P21 C18 C17 59.2(11) . . . . ?
N21B Pd2 N22 C19 82.3(10) . . . . ?
N22B Pd2 N22 C19 -171(6) . . . . ?
N21 Pd2 N22 C19 73.2(10) . . . . ?
P22 Pd2 N22 C19 -99.7(10) . . . . ?
P21 Pd2 N22 C19 90(4) . . . . ?
N21B Pd2 N22 C23 -92.4(10) . . . . ?
N22B Pd2 N22 C23 14(5) . . . . ?
N21 Pd2 N22 C23 -101.5(10) . . . . ?
P22 Pd2 N22 C23 85.6(9) . . . . ?
P21 Pd2 N22 C23 -85(4) . . . . ?
C23 N22 C19 C20 0.0 . . . . ?
Pd2 N22 C19 C20 -174.5(14) . . . . ?
N22 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C19 C20 C21 C25 179.6(18) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C25 C21 C22 C23 -179.6(18) . . . . ?
C21 C22 C23 N22 0.0 . . . . ?
C19 N22 C23 C22 0.0 . . . . ?
Pd2 N22 C23 C22 174.9(13) . . . . ?
C26 C24 C25 C21 179(2) . . . . ?
C20 C21 C25 C24 -168(2) . . . . ?
C22 C21 C25 C24 11(3) . . . . ?
C25 C24 C26 C27 11(3) . . . . ?
C25 C24 C26 C30 -167.3(19) . . . . ?
C30 C26 C27 C28 0.0 . . . . ?
C24 C26 C27 C28 -178(2) . . . . ?
C26 C27 C28 N31 0.0 . . . . ?
C27 C28 N31 C29 0.0 . . . . ?
C27 C28 N31 Pd3 174.6(14) . . . . ?
N31B Pd3 N31 C28 -12(5) . . . . ?
N32 Pd3 N31 C28 -86.0(11) . . . . ?
P31 Pd3 N31 C28 95.5(11) . . . . ?
P32 Pd3 N31 C28 -163(5) . . . . ?
N31B Pd3 N31 C29 162(6) . . . . ?
N32 Pd3 N31 C29 88.6(10) . . . . ?
P31 Pd3 N31 C29 -89.9(10) . . . . ?
P32 Pd3 N31 C29 11(6) . . . . ?
C28 N31 C29 C30 0.0 . . . . ?
Pd3 N31 C29 C30 -174.6(14) . . . . ?
N31 C29 C30 C26 0.0 . . . . ?
C27 C26 C30 C29 0.0 . . . . ?
C24 C26 C30 C29 178.3(19) . . . . ?
N22 Pd2 N22B C19B 6(5) . . . . ?
N21B Pd2 N22B C19B 78.6(8) . . . . ?
N21 Pd2 N22B C19B 69.9(8) . . . . ?
P22 Pd2 N22B C19B -102.7(8) . . . . ?
P21 Pd2 N22B C19B 156.3(18) . . . . ?
N22 Pd2 N22B C23B -162(5) . . . . ?
N21B Pd2 N22B C23B -89.3(7) . . . . ?
N21 Pd2 N22B C23B -98.0(7) . . . . ?
P22 Pd2 N22B C23B 89.4(7) . . . . ?
P21 Pd2 N22B C23B -12(3) . . . . ?
C23B N22B C19B C20B 0.0 . . . . ?
Pd2 N22B C19B C20B -167.6(10) . . . . ?
N22B C19B C20B C21B 0.0 . . . . ?
C19B C20B C21B C22B 0.0 . . . . ?
C19B C20B C21B C25B 178.8(16) . . . . ?
C20B C21B C22B C23B 0.0 . . . . ?
C25B C21B C22B C23B -178.9(15) . . . . ?
C21B C22B C23B N22B 0.0 . . . . ?
C19B N22B C23B C22B 0.0 . . . . ?
Pd2 N22B C23B C22B 168.1(10) . . . . ?
C26B C24B C25B C21B -178.8(19) . . . . ?
C22B C21B C25B C24B -166(2) . . . . ?
C20B C21B C25B C24B 15(3) . . . . ?
C25B C24B C26B C27B -176(2) . . . . ?
C25B C24B C26B C30B 4(3) . . . . ?
C30B C26B C27B C28B 0.0 . . . . ?
C24B C26B C27B C28B 179.7(15) . . . . ?
C26B C27B C28B N31B 0.0 . . . . ?
C27B C28B N31B C29B 0.0 . . . . ?
C27B C28B N31B Pd3 175.3(11) . . . . ?
N32 Pd3 N31B C29B 89.4(7) . . . . ?
N31 Pd3 N31B C29B -16(5) . . . . ?
P31 Pd3 N31B C29B -88.5(7) . . . . ?
P32 Pd3 N31B C29B 129(4) . . . . ?
N32 Pd3 N31B C28B -86.0(8) . . . . ?
N31 Pd3 N31B C28B 168(6) . . . . ?
P31 Pd3 N31B C28B 96.1(8) . . . . ?
P32 Pd3 N31B C28B -46(5) . . . . ?
C28B N31B C29B C30B 0.0 . . . . ?
Pd3 N31B C29B C30B -175.6(10) . . . . ?
N31B C29B C30B C26B 0.0 . . . . ?
C27B C26B C30B C29B 0.0 . . . . ?
C24B C26B C30B C29B -179.7(15) . . . . ?
C94 P31 C31 C32 -67.4(9) . . . . ?
C100 P31 C31 C32 -178.2(8) . . . . ?
Pd3 P31 C31 C32 61.3(9) . . . . ?
P31 C31 C32 C33 -73.9(11) . . . . ?
C31 C32 C33 P32 73.7(11) . . . . ?
C112 P32 C33 C32 178.6(8) . . . . ?
C106 P32 C33 C32 65.2(9) . . . . ?
Pd3 P32 C33 C32 -60.5(9) . . . . ?
N31B Pd3 N32 C34 79.2(5) . . . . ?
N31 Pd3 N32 C34 88.1(5) . . . . ?
P31 Pd3 N32 C34 113(3) . . . . ?
P32 Pd3 N32 C34 -97.6(4) . . . . ?
N31B Pd3 N32 C38 -90.1(4) . . . . ?
N31 Pd3 N32 C38 -81.2(5) . . . . ?
P31 Pd3 N32 C38 -56(3) . . . . ?
P32 Pd3 N32 C38 93.1(3) . . . . ?
C38 N32 C34 C35 0.0 . . . . ?
Pd3 N32 C34 C35 -168.8(5) . . . . ?
N32 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C34 C35 C36 C39 172.7(8) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C39 C36 C37 C38 -172.5(8) . . . . ?
C36 C37 C38 N32 0.0 . . . . ?
C34 N32 C38 C37 0.0 . . . . ?
Pd3 N32 C38 C37 169.6(5) . . . . ?
C37 C36 C39 C40 9.2(15) . . . . ?
C35 C36 C39 C40 -163.4(10) . . . . ?
C36 C39 C40 C41 172.0(10) . . . . ?
C39 C40 C41 C42 -1.4(16) . . . . ?
C39 C40 C41 C45 -176.1(10) . . . . ?
C45 C41 C42 C43 0.0 . . . . ?
C40 C41 C42 C43 -174.7(8) . . . . ?
C41 C42 C43 N12 0.0 . . . . ?
C42 C43 N12 C44 0.0 . . . . ?
C42 C43 N12 Pd1 174.1(4) . . . . ?
N11 Pd1 N12 C44 74.0(4) . . . . ?
N11B Pd1 N12 C44 84.7(4) . . . . ?
P11 Pd1 N12 C44 -100.9(3) . . . . ?
P12 Pd1 N12 C44 77(4) . . . . ?
N11 Pd1 N12 C43 -100.1(4) . . . . ?
N11B Pd1 N12 C43 -89.4(4) . . . . ?
P11 Pd1 N12 C43 85.0(3) . . . . ?
P12 Pd1 N12 C43 -97(4) . . . . ?
C43 N12 C44 C45 0.0 . . . . ?
Pd1 N12 C44 C45 -174.1(4) . . . . ?
N12 C44 C45 C41 0.0 . . . . ?
C42 C41 C45 C44 0.0 . . . . ?
C40 C41 C45 C44 174.9(8) . . . . ?
C52 P11 C46 C47 105.0(10) . . . . ?
C1 P11 C46 C47 -144.0(9) . . . . ?
Pd1 P11 C46 C47 -16.4(10) . . . . ?
C52 P11 C46 C51 -76.5(10) . . . . ?
C1 P11 C46 C51 34.5(10) . . . . ?
Pd1 P11 C46 C51 162.1(8) . . . . ?
C51 C46 C47 C48 0.5(18) . . . . ?
P11 C46 C47 C48 179.1(10) . . . . ?
C46 C47 C48 C49 0(2) . . . . ?
C47 C48 C49 C50 1(2) . . . . ?
C48 C49 C50 C51 -1.6(19) . . . . ?
C49 C50 C51 C46 1.7(19) . . . . ?
C47 C46 C51 C50 -1.1(17) . . . . ?
P11 C46 C51 C50 -179.7(9) . . . . ?
C1 P11 C52 C53 45.0(10) . . . . ?
C46 P11 C52 C53 157.5(9) . . . . ?
Pd1 P11 C52 C53 -80.8(9) . . . . ?
C1 P11 C52 C57 -142.3(9) . . . . ?
C46 P11 C52 C57 -29.8(10) . . . . ?
Pd1 P11 C52 C57 91.9(9) . . . . ?
C57 C52 C53 C54 4.1(16) . . . . ?
P11 C52 C53 C54 176.9(9) . . . . ?
C52 C53 C54 C55 -4.0(18) . . . . ?
C53 C54 C55 C56 2.7(18) . . . . ?
C54 C55 C56 C57 -1.6(18) . . . . ?
C53 C52 C57 C56 -3.0(16) . . . . ?
P11 C52 C57 C56 -175.9(9) . . . . ?
C55 C56 C57 C52 1.7(18) . . . . ?
C64 P12 C58 C59 -111.3(10) . . . . ?
C3 P12 C58 C59 136.8(10) . . . . ?
Pd1 P12 C58 C59 8.9(10) . . . . ?
C64 P12 C58 C63 67.1(10) . . . . ?
C3 P12 C58 C63 -44.8(10) . . . . ?
Pd1 P12 C58 C63 -172.7(7) . . . . ?
C63 C58 C59 C60 1.8(17) . . . . ?
P12 C58 C59 C60 -179.7(10) . . . . ?
C58 C59 C60 C61 -2(2) . . . . ?
C59 C60 C61 C62 0(2) . . . . ?
C60 C61 C62 C63 2(2) . . . . ?
C61 C62 C63 C58 -2.9(19) . . . . ?
C59 C58 C63 C62 0.7(16) . . . . ?
P12 C58 C63 C62 -177.7(9) . . . . ?
C58 P12 C64 C65 -157.4(10) . . . . ?
C3 P12 C64 C65 -44.8(11) . . . . ?
Pd1 P12 C64 C65 81.3(10) . . . . ?
C58 P12 C64 C69 26.6(11) . . . . ?
C3 P12 C64 C69 139.2(10) . . . . ?
Pd1 P12 C64 C69 -94.7(9) . . . . ?
C69 C64 C65 C66 1.6(17) . . . . ?
P12 C64 C65 C66 -174.4(9) . . . . ?
C64 C65 C66 C67 -1(2) . . . . ?
C65 C66 C67 C68 -1(2) . . . . ?
C66 C67 C68 C69 2(2) . . . . ?
C67 C68 C69 C64 -1.2(19) . . . . ?
C65 C64 C69 C68 -0.5(18) . . . . ?
P12 C64 C69 C68 175.5(10) . . . . ?
C18 P21 C70 C75 144.4(10) . . . . ?
C76 P21 C70 C75 31.8(11) . . . . ?
Pd2 P21 C70 C75 -93.0(10) . . . . ?
C18 P21 C70 C71 -36.6(11) . . . . ?
C76 P21 C70 C71 -149.3(10) . . . . ?
Pd2 P21 C70 C71 85.9(9) . . . . ?
C75 C70 C71 C72 3.8(18) . . . . ?
P21 C70 C71 C72 -175.2(10) . . . . ?
C70 C71 C72 C73 -2(2) . . . . ?
C71 C72 C73 C74 0(2) . . . . ?
C72 C73 C74 C75 1(2) . . . . ?
C71 C70 C75 C74 -2.9(19) . . . . ?
P21 C70 C75 C74 176.1(9) . . . . ?
C73 C74 C75 C70 0.6(19) . . . . ?
C18 P21 C76 C81 156.4(11) . . . . ?
C70 P21 C76 C81 -91.2(11) . . . . ?
Pd2 P21 C76 C81 28.8(12) . . . . ?
C18 P21 C76 C77 -25.0(11) . . . . ?
C70 P21 C76 C77 87.4(10) . . . . ?
Pd2 P21 C76 C77 -152.5(8) . . . . ?
C81 C76 C77 C78 1.5(18) . . . . ?
P21 C76 C77 C78 -177.1(9) . . . . ?
C76 C77 C78 C79 -0.4(19) . . . . ?
C77 C78 C79 C80 0(2) . . . . ?
C78 C79 C80 C81 0(2) . . . . ?
C79 C80 C81 C76 1(2) . . . . ?
C77 C76 C81 C80 -2(2) . . . . ?
P21 C76 C81 C80 176.8(11) . . . . ?
C16 P22 C82 C87 22.4(13) . . . . ?
C88 P22 C82 C87 133.3(11) . . . . ?
Pd2 P22 C82 C87 -104.4(11) . . . . ?
C16 P22 C82 C83 -156.4(9) . . . . ?
C88 P22 C82 C83 -45.5(10) . . . . ?
Pd2 P22 C82 C83 76.8(9) . . . . ?
C87 C82 C83 C84 -0.8(18) . . . . ?
P22 C82 C83 C84 178.0(9) . . . . ?
C82 C83 C84 C85 -2.1(18) . . . . ?
C83 C84 C85 C86 1(2) . . . . ?
C84 C85 C86 C87 2(2) . . . . ?
C83 C82 C87 C86 4(2) . . . . ?
P22 C82 C87 C86 -174.5(11) . . . . ?
C85 C86 C87 C82 -5(2) . . . . ?
C16 P22 C88 C89 -142.1(10) . . . . ?
C82 P22 C88 C89 107.3(10) . . . . ?
Pd2 P22 C88 C89 -16.1(10) . . . . ?
C16 P22 C88 C93 42.0(10) . . . . ?
C82 P22 C88 C93 -68.7(10) . . . . ?
Pd2 P22 C88 C93 168.0(8) . . . . ?
C93 C88 C89 C90 -2.8(18) . . . . ?
P22 C88 C89 C90 -178.7(10) . . . . ?
C88 C89 C90 C91 4(2) . . . . ?
C89 C90 C91 C92 -2(2) . . . . ?
C90 C91 C92 C93 0(2) . . . . ?
C91 C92 C93 C88 0.7(19) . . . . ?
C89 C88 C93 C92 0.7(17) . . . . ?
P22 C88 C93 C92 176.6(9) . . . . ?
C31 P31 C94 C99 140.0(9) . . . . ?
C100 P31 C94 C99 -112.1(9) . . . . ?
Pd3 P31 C94 C99 10.6(10) . . . . ?
C31 P31 C94 C95 -41.2(10) . . . . ?
C100 P31 C94 C95 66.6(10) . . . . ?
Pd3 P31 C94 C95 -170.6(8) . . . . ?
C99 C94 C95 C96 0.2(17) . . . . ?
P31 C94 C95 C96 -178.5(9) . . . . ?
C94 C95 C96 C97 -0.8(19) . . . . ?
C95 C96 C97 C98 2(2) . . . . ?
C96 C97 C98 C99 -2.8(19) . . . . ?
C95 C94 C99 C98 -1.0(16) . . . . ?
P31 C94 C99 C98 177.7(9) . . . . ?
C97 C98 C99 C94 2.3(18) . . . . ?
C31 P31 C100 C105 -37.8(11) . . . . ?
C94 P31 C100 C105 -149.5(10) . . . . ?
Pd3 P31 C100 C105 85.8(10) . . . . ?
C31 P31 C100 C101 147.8(10) . . . . ?
C94 P31 C100 C101 36.1(11) . . . . ?
Pd3 P31 C100 C101 -88.6(10) . . . . ?
C105 C100 C101 C102 5(2) . . . . ?
P31 C100 C101 C102 179.5(11) . . . . ?
C100 C101 C102 C103 -4(2) . . . . ?
C101 C102 C103 C104 2(3) . . . . ?
C102 C103 C104 C105 -1(2) . . . . ?
C101 C100 C105 C104 -3.5(19) . . . . ?
P31 C100 C105 C104 -177.7(10) . . . . ?
C103 C104 C105 C100 1(2) . . . . ?
C112 P32 C106 C111 92.7(11) . . . . ?
C33 P32 C106 C111 -155.4(10) . . . . ?
Pd3 P32 C106 C111 -28.8(11) . . . . ?
C112 P32 C106 C107 -84.4(11) . . . . ?
C33 P32 C106 C107 27.5(12) . . . . ?
Pd3 P32 C106 C107 154.1(9) . . . . ?
C111 C106 C107 C108 2(2) . . . . ?
P32 C106 C107 C108 178.9(10) . . . . ?
C106 C107 C108 C109 -4(2) . . . . ?
C107 C108 C109 C110 5(2) . . . . ?
C108 C109 C110 C111 -5(2) . . . . ?
C107 C106 C111 C110 -1.6(19) . . . . ?
P32 C106 C111 C110 -178.8(10) . . . . ?
C109 C110 C111 C106 4(2) . . . . ?
C106 P32 C112 C113 -27.5(12) . . . . ?
C33 P32 C112 C113 -140.3(11) . . . . ?
Pd3 P32 C112 C113 95.9(10) . . . . ?
C106 P32 C112 C117 158.8(10) . . . . ?
C33 P32 C112 C117 45.9(11) . . . . ?
Pd3 P32 C112 C117 -77.9(10) . . . . ?
C117 C112 C113 C114 -3(2) . . . . ?
P32 C112 C113 C114 -176.6(12) . . . . ?
C112 C113 C114 C115 2(2) . . . . ?
C113 C114 C115 C116 -2(3) . . . . ?
C114 C115 C116 C117 3(3) . . . . ?
C115 C116 C117 C112 -4(2) . . . . ?
C113 C112 C117 C116 3.5(19) . . . . ?
P32 C112 C117 C116 177.5(10) . . . . ?
O2 S1 C700 F1 179.4(12) . . . . ?
O3 S1 C700 F1 -56.2(14) . . . . ?
O1 S1 C700 F1 63.2(13) . . . . ?
O2 S1 C700 F2 -60.8(13) . . . . ?
O3 S1 C700 F2 63.6(13) . . . . ?
O1 S1 C700 F2 -177.1(11) . . . . ?
O2 S1 C700 F3 59.8(13) . . . . ?
O3 S1 C700 F3 -175.8(11) . . . . ?
O1 S1 C700 F3 -56.4(13) . . . . ?
O6 S42 C200 F6 -63(3) . . . . ?
O4 S42 C200 F6 177(2) . . . . ?
O5 S42 C200 F6 58(2) . . . . ?
O6 S42 C200 F4 173(2) . . . . ?
O4 S42 C200 F4 53(3) . . . . ?
O5 S42 C200 F4 -66(3) . . . . ?
O6 S42 C200 F5 59(2) . . . . ?
O4 S42 C200 F5 -60(2) . . . . ?
O5 S42 C200 F5 -179.1(18) . . . . ?
O9 S3 C300 F7 54(2) . . . . ?
O8 S3 C300 F7 -61(2) . . . . ?
O7 S3 C300 F7 176.0(19) . . . . ?
O9 S3 C300 F8 -176.6(19) . . . . ?
O8 S3 C300 F8 68(2) . . . . ?
O7 S3 C300 F8 -54(2) . . . . ?
O9 S3 C300 F9 -62(2) . . . . ?
O8 S3 C300 F9 -176.8(17) . . . . ?
O7 S3 C300 F9 61(2) . . . . ?
O11 S4 C400 F10 -50.4(15) . . . . ?
O12 S4 C400 F10 -175.3(13) . . . . ?
O10 S4 C400 F10 62.2(16) . . . . ?
O11 S4 C400 F12 85.7(15) . . . . ?
O12 S4 C400 F12 -39.1(16) . . . . ?
O10 S4 C400 F12 -161.6(15) . . . . ?
O11 S4 C400 F11B 156.7(15) . . . . ?
O12 S4 C400 F11B 31.9(16) . . . . ?
O10 S4 C400 F11B -90.6(16) . . . . ?
O11 S4 C400 F11 -166.6(11) . . . . ?
O12 S4 C400 F11 68.5(12) . . . . ?
O10 S4 C400 F11 -54.0(13) . . . . ?
O11 S4 C400 F10B -88.4(14) . . . . ?
O12 S4 C400 F10B 146.7(13) . . . . ?
O10 S4 C400 F10B 24.2(16) . . . . ?
O11 S4 C400 F12B 52.5(13) . . . . ?
O12 S4 C400 F12B -72.3(12) . . . . ?
O10 S4 C400 F12B 165.1(13) . . . . ?
O14 S5 C500 F14 -173(4) . . . . ?
O15 S5 C500 F14 63(4) . . . . ?
O13 S5 C500 F14 -50(4) . . . . ?
O14 S5 C500 F13 49(3) . . . . ?
O15 S5 C500 F13 -76(2) . . . . ?
O13 S5 C500 F13 172(2) . . . . ?
O14 S5 C500 F15 -54(3) . . . . ?
O15 S5 C500 F15 -178(2) . . . . ?
O13 S5 C500 F15 69(2) . . . . ?
O14B S105 C501 F14B -160(3) . . . . ?
O13B S105 C501 F14B 54(4) . . . . ?
O15B S105 C501 F14B -48(4) . . . . ?
O14B S105 C501 F15B 71(4) . . . . ?
O13B S105 C501 F15B -75(3) . . . . ?
O15B S105 C501 F15B -177(3) . . . . ?
O14B S105 C501 F13B -28(4) . . . . ?
O13B S105 C501 F13B -174(3) . . . . ?
O15B S105 C501 F13B 84(3) . . . . ?
O17 S6 C600 F17 -176.5(13) . . . . ?
O18 S6 C600 F17 -54.8(14) . . . . ?
O16 S6 C600 F17 65.2(14) . . . . ?
O17 S6 C600 F16 -57.0(14) . . . . ?
O18 S6 C600 F16 64.8(14) . . . . ?
O16 S6 C600 F16 -175.2(12) . . . . ?
O17 S6 C600 F18 63.0(14) . . . . ?
O18 S6 C600 F18 -175.2(12) . . . . ?
O16 S6 C600 F18 -55.3(14) . . . . ?
O18B S106 C601 F18B 48(2) . . . . ?
O16B S106 C601 F18B -169.4(17) . . . . ?
O17B S106 C601 F18B -55(2) . . . . ?
O18B S106 C601 F17B 172.5(17) . . . . ?
O16B S106 C601 F17B -45(2) . . . . ?
O17B S106 C601 F17B 70(2) . . . . ?
O18B S106 C601 F16B -70.7(19) . . . . ?
O16B S106 C601 F16B 71.9(19) . . . . ?
O17B S106 C601 F16B -173(2) . . . . ?
C806 C801 C802 C803 -3(3) . . . . ?
C801 C802 C803 C804 -2(3) . . . . ?
C802 C803 C804 C805 3(3) . . . . ?
C803 C804 C805 C806 1(3) . . . . ?
C804 C805 C806 C801 -5(3) . . . . ?
C802 C801 C806 C805 6(3) . . . . ?
C809 C807 C808 C809 0(3) . . . 2_656 ?
C808 C807 C809 C808 0(3) . . . 2_656 ?
C815 C810 C811 C812 0.0 . . . . ?
C810 C811 C812 C813 0.0 . . . . ?
C811 C812 C813 C814 0.0 . . . . ?
C812 C813 C814 C815 0.0 . . . . ?
C813 C814 C815 C810 0.0 . . . . ?
C811 C810 C815 C814 0.0 . . . . ?
C821 C816 C817 C818 0.0 . . . . ?
C816 C817 C818 C819 0.0 . . . . ?
C817 C818 C819 C820 0.0 . . . . ?
C818 C819 C820 C821 0.0 . . . . ?
C819 C820 C821 C816 0.0 . . . . ?
C817 C816 C821 C820 0.0 . . . . ?
