#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:26:18 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178899 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/28/4112893.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_4112893
loop_
_publ_author_name
'Biswaroop Chatterjee'
'Juan C. Noveron'
'Marino J. E. Resendiz'
'Jie Liu'
'Takuya Yamamoto'
'Daniel Parker'
'Martin Cinke'
'Cattien V. Nguyen'
'Atta M. Arif'
'Peter J. Stang'
_publ_section_title
;
 Self-Assembly of Flexible Supramolecular Metallacyclic Ensembles:
 Structures and Adsorption Properties of Their Nanoporous Crystalline
 Frameworks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10645
_journal_page_last               10656
_journal_paper_doi               10.1021/ja0388919
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C91 H80 F12 N4 O21 P4 Pd2 S4'
_chemical_formula_weight         2258.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.4719(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.8418(3)
_cell_length_b                   28.6558(7)
_cell_length_c                   14.1269(4)
_cell_measurement_reflns_used    9204
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     5010.2(2)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi plus Omega scan'
_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  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0868
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18733
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_T_max  0.9427
_exptl_absorpt_correction_T_min  0.8506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            prism
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       colorless
_exptl_crystal_F_000             2292
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         11291
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0759P)²+11.9778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1882
_reflns_number_gt                7055
_reflns_number_total             11291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0388919si20040709_024047_6.cif
_cod_data_source_block           complex9
_cod_database_code               4112893
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 1.00259(3) 0.148679(14) 0.23803(3) 0.03524(14) Uani 1 1 d . . .
P1 P 1.09675(11) 0.15325(5) 0.39886(11) 0.0412(3) Uani 1 1 d . . .
P2 P 1.15247(11) 0.16647(5) 0.18776(11) 0.0374(3) Uani 1 1 d . . .
O1 O 0.5136(4) 0.13113(17) 0.3752(5) 0.0908(19) Uani 1 1 d . . .
O2 O 0.5442(3) 0.05613(13) 0.3535(3) 0.0423(9) Uani 1 1 d . . .
O3 O 0.3099(3) -0.09667(13) 0.2376(3) 0.0434(9) Uani 1 1 d . . .
O4 O 0.2728(4) -0.17120(15) 0.2621(3) 0.0581(11) Uani 1 1 d . . .
N1 N 0.8586(3) 0.13111(15) 0.2752(3) 0.0397(10) Uani 1 1 d . . .
N2 N 0.0891(3) -0.14342(14) -0.0902(3) 0.0341(9) Uani 1 1 d . . .
C1 C 0.7992(5) 0.1651(2) 0.2998(5) 0.0530(16) Uani 1 1 d . . .
H1 H 0.8226 0.1965 0.2995 0.064 Uiso 1 1 calc R . .
C2 C 0.7054(5) 0.1557(2) 0.3253(5) 0.0570(17) Uani 1 1 d . . .
H2 H 0.6655 0.1804 0.3435 0.068 Uiso 1 1 calc R . .
C3 C 0.6691(4) 0.11014(19) 0.3245(4) 0.0433(13) Uani 1 1 d . . .
C4 C 0.7289(4) 0.07555(19) 0.2961(4) 0.0421(13) Uani 1 1 d . . .
H4 H 0.7055 0.0440 0.2926 0.050 Uiso 1 1 calc R . .
C5 C 0.8237(4) 0.08733(19) 0.2726(4) 0.0422(13) Uani 1 1 d . . .
H5 H 0.8651 0.0633 0.2541 0.051 Uiso 1 1 calc R . .
C6 C 0.5678(4) 0.1010(2) 0.3534(5) 0.0477(15) Uani 1 1 d . . .
C7 C 0.4451(4) 0.0457(2) 0.3823(4) 0.0440(13) Uani 1 1 d . . .
H7A H 0.4541 0.0542 0.4520 0.053 Uiso 1 1 calc R . .
H7B H 0.3837 0.0637 0.3413 0.053 Uiso 1 1 calc R . .
C8 C 0.4249(4) -0.0040(2) 0.3683(4) 0.0413(13) Uani 1 1 d . . .
C9 C 0.4019(4) -0.0447(2) 0.3576(4) 0.0411(13) Uani 1 1 d . . .
C10 C 0.3697(5) -0.0932(2) 0.3404(4) 0.0487(14) Uani 1 1 d . . .
H10A H 0.3236 -0.1027 0.3833 0.058 Uiso 1 1 calc R . .
H10B H 0.4341 -0.1137 0.3544 0.058 Uiso 1 1 calc R . .
C11 C 0.2653(4) -0.1380(2) 0.2084(4) 0.0438(13) Uani 1 1 d . . .
C12 C 0.2065(4) -0.13892(18) 0.1036(4) 0.0388(12) Uani 1 1 d . . .
C13 C 0.1618(4) -0.0990(2) 0.0529(4) 0.0445(13) Uani 1 1 d . . .
H13 H 0.1720 -0.0695 0.0848 0.053 Uiso 1 1 calc R . .
C14 C 0.1030(4) -0.10236(18) -0.0429(4) 0.0386(12) Uani 1 1 d . . .
H14 H 0.0713 -0.0751 -0.0768 0.046 Uiso 1 1 calc R . .
C15 C 0.1338(4) -0.18194(19) -0.0424(4) 0.0413(13) Uani 1 1 d . . .
H15 H 0.1250 -0.2109 -0.0764 0.050 Uiso 1 1 calc R . .
C16 C 0.1917(4) -0.18074(19) 0.0537(4) 0.0414(13) Uani 1 1 d . . .
H16 H 0.2217 -0.2086 0.0861 0.050 Uiso 1 1 calc R . .
C17 C 1.2006(5) 0.1974(2) 0.4268(5) 0.0518(15) Uani 1 1 d . . .
H17A H 1.1660 0.2283 0.4111 0.062 Uiso 1 1 calc R . .
H17B H 1.2358 0.1966 0.4982 0.062 Uiso 1 1 calc R . .
C18 C 1.2875(4) 0.1922(2) 0.3719(5) 0.0507(15) Uani 1 1 d . . .
H18A H 1.3503 0.2118 0.4045 0.061 Uiso 1 1 calc R . .
H18B H 1.3120 0.1593 0.3762 0.061 Uiso 1 1 calc R . .
C19 C 1.2490(5) 0.2061(2) 0.2645(4) 0.0480(14) Uani 1 1 d . . .
H19A H 1.3126 0.2085 0.2377 0.058 Uiso 1 1 calc R . .
H19B H 1.2157 0.2374 0.2603 0.058 Uiso 1 1 calc R . .
C20 C 1.1611(4) 0.0985(2) 0.4447(4) 0.0464(14) Uani 1 1 d . . .
C21 C 1.1184(6) 0.0573(2) 0.4004(5) 0.0626(18) Uani 1 1 d . . .
H21 H 1.0576 0.0582 0.3447 0.075 Uiso 1 1 calc R . .
C22 C 1.1635(7) 0.0141(3) 0.4362(6) 0.082(2) Uani 1 1 d . . .
H22 H 1.1335 -0.0142 0.4059 0.099 Uiso 1 1 calc R . .
C23 C 1.2517(7) 0.0139(4) 0.5158(7) 0.087(3) Uani 1 1 d . . .
H23 H 1.2842 -0.0150 0.5401 0.104 Uiso 1 1 calc R . .
C24 C 1.2945(6) 0.0546(4) 0.5616(6) 0.076(2) Uani 1 1 d . . .
H24 H 1.3548 0.0533 0.6178 0.091 Uiso 1 1 calc R . .
C25 C 1.2511(5) 0.0975(3) 0.5271(5) 0.0605(18) Uani 1 1 d . . .
H25 H 1.2814 0.1256 0.5583 0.073 Uiso 1 1 calc R . .
C26 C 1.0113(5) 0.1683(2) 0.4776(4) 0.0477(14) Uani 1 1 d . . .
C27 C 0.9750(6) 0.2140(2) 0.4795(5) 0.0634(18) Uani 1 1 d . . .
H27 H 0.9970 0.2371 0.4406 0.076 Uiso 1 1 calc R . .
C28 C 0.9074(7) 0.2263(3) 0.5370(6) 0.084(2) Uani 1 1 d . . .
H28 H 0.8825 0.2575 0.5370 0.101 Uiso 1 1 calc R . .
C29 C 0.8763(7) 0.1930(3) 0.5945(6) 0.082(2) Uani 1 1 d . . .
H29 H 0.8293 0.2010 0.6337 0.099 Uiso 1 1 calc R . .
C30 C 0.9142(6) 0.1476(3) 0.5946(6) 0.071(2) Uani 1 1 d . . .
H30 H 0.8940 0.1248 0.6352 0.086 Uiso 1 1 calc R . .
C31 C 0.9812(5) 0.1350(2) 0.5363(5) 0.0578(17) Uani 1 1 d . . .
H31 H 1.0061 0.1038 0.5367 0.069 Uiso 1 1 calc R . .
C32 C 1.2279(5) 0.1151(2) 0.1725(4) 0.0463(14) Uani 1 1 d . . .
C33 C 1.1865(5) 0.0711(2) 0.1810(5) 0.0543(16) Uani 1 1 d . . .
H33 H 1.1211 0.0682 0.1998 0.065 Uiso 1 1 calc R . .
C34 C 1.2391(7) 0.0314(3) 0.1626(6) 0.077(2) Uani 1 1 d . . .
H34 H 1.2097 0.0014 0.1682 0.092 Uiso 1 1 calc R . .
C35 C 1.3324(8) 0.0355(4) 0.1366(6) 0.094(3) Uani 1 1 d . . .
H35 H 1.3692 0.0082 0.1248 0.113 Uiso 1 1 calc R . .
C36 C 1.3742(7) 0.0784(4) 0.1272(6) 0.089(3) Uani 1 1 d . . .
H36 H 1.4398 0.0808 0.1085 0.107 Uiso 1 1 calc R . .
C37 C 1.3224(6) 0.1189(3) 0.1445(5) 0.067(2) Uani 1 1 d . . .
H37 H 1.3517 0.1487 0.1370 0.081 Uiso 1 1 calc R . .
C38 C 1.1172(4) 0.19402(19) 0.0674(4) 0.0394(12) Uani 1 1 d . . .
C39 C 1.1006(4) 0.1665(2) -0.0162(4) 0.0433(13) Uani 1 1 d . . .
H39 H 1.1128 0.1338 -0.0102 0.052 Uiso 1 1 calc R . .
C40 C 1.0658(5) 0.1869(2) -0.1090(5) 0.0502(15) Uani 1 1 d . . .
H40 H 1.0533 0.1681 -0.1664 0.060 Uiso 1 1 calc R . .
C41 C 1.0498(5) 0.2348(2) -0.1172(5) 0.0547(16) Uani 1 1 d . . .
H41 H 1.0282 0.2489 -0.1802 0.066 Uiso 1 1 calc R . .
C42 C 1.0655(5) 0.2620(2) -0.0328(5) 0.0552(17) Uani 1 1 d . . .
H42 H 1.0533 0.2948 -0.0385 0.066 Uiso 1 1 calc R . .
C43 C 1.0984(4) 0.2419(2) 0.0583(4) 0.0437(13) Uani 1 1 d . . .
H43 H 1.1084 0.2606 0.1155 0.052 Uiso 1 1 calc R . .
S1' S 0.0336(12) 0.0329(6) 0.7668(14) 0.084(5) Uiso 0.15 1 d PD A 2
S1 S 0.03440(19) 0.03489(7) 0.8295(2) 0.0673(6) Uani 0.85 1 d PDU A 1
O5 O 0.0263(4) -0.01358(15) 0.8072(4) 0.0682(13) Uani 1 1 d DU . .
O6 O -0.0578(6) 0.0618(2) 0.7729(5) 0.116(2) Uani 1 1 d DU . .
O7 O 0.0703(6) 0.0481(3) 0.9287(5) 0.133(3) Uani 1 1 d DU . .
F1 F 0.0834(8) 0.0356(3) 0.6597(8) 0.125(4) Uani 0.628(9) 1 d PDU A 1
F2 F 0.1318(8) 0.0961(3) 0.7441(10) 0.151(5) Uani 0.628(9) 1 d PDU A 1
F3 F 0.2202(8) 0.0306(4) 0.7881(12) 0.139(5) Uani 0.628(9) 1 d PDU A 1
C44 C 0.1204(12) 0.0505(5) 0.7495(13) 0.108(4) Uani 0.628(9) 1 d PDU A 1
F1' F 0.2415(13) 0.0140(6) 0.8819(13) 0.120(6) Uiso 0.372(9) 1 d PDU A 2
F2' F 0.2067(11) 0.0888(5) 0.8670(10) 0.098(5) Uiso 0.372(9) 1 d PDU A 2
F3' F 0.1879(19) 0.0483(9) 0.7408(17) 0.153 Uiso 0.372(9) 1 d PDU A 2
C44' C 0.1713(16) 0.0476(7) 0.8307(18) 0.120(13) Uani 0.372(9) 1 d PDU A 2
S2 S 0.44306(13) 0.20213(6) 0.73301(13) 0.0552(4) Uani 1 1 d DU . .
O8 O 0.4478(7) 0.24990(18) 0.7414(5) 0.119(2) Uani 1 1 d DU . .
O9 O 0.4345(5) 0.1822(2) 0.6388(4) 0.099(2) Uani 1 1 d DU . .
O10 O 0.5244(7) 0.1826(4) 0.8087(6) 0.200(5) Uani 1 1 d DU . .
F4 F 0.2712(11) 0.1526(4) 0.7422(12) 0.124(5) Uani 0.50 1 d PDU B 1
F5 F 0.2384(7) 0.2242(5) 0.6949(9) 0.122(4) Uani 0.50 1 d PDU B 1
F6 F 0.3083(8) 0.2098(4) 0.8462(8) 0.085(3) Uani 0.50 1 d PDU B 1
C45 C 0.3085(11) 0.1972(5) 0.7541(12) 0.081(4) Uani 0.50 1 d PDU B 1
F5' F 0.3647(11) 0.1289(5) 0.7862(9) 0.131(4) Uiso 0.50 1 d PDU B 2
F4' F 0.2447(12) 0.1800(6) 0.7103(11) 0.117(5) Uiso 0.50 1 d PDU B 2
F6' F 0.3444(11) 0.1875(5) 0.8631(10) 0.109(5) Uiso 0.50 1 d PDU B 2
C45' C 0.3406(15) 0.1737(7) 0.7770(15) 0.107(7) Uiso 0.50 1 d PDU B 2
O11 O 0.6219(14) 0.1288(6) 0.0702(12) 0.076(5) Uiso 0.30 1 d P . .
H11 H 0.6878 0.1318 0.0994 0.115 Uiso 0.30 1 calc PR . .
O12 O 0.545(3) 0.0794(14) -0.079(3) 0.129(12) Uiso 0.20 1 d P . .
H12 H 0.5628 0.0934 -0.1244 0.194 Uiso 0.20 1 calc PR . .
C46 C 0.5760(15) 0.1693(7) 0.0593(15) 0.047(5) Uiso 0.30 1 d P . .
H46A H 0.5871 0.1843 0.1237 0.070 Uiso 0.30 1 calc PR . .
H46B H 0.4984 0.1656 0.0289 0.070 Uiso 0.30 1 calc PR . .
H46C H 0.6077 0.1888 0.0172 0.070 Uiso 0.30 1 calc PR . .
C47 C 0.461(3) 0.0559(13) -0.114(3) 0.065(9) Uiso 0.20 1 d P . .
H47A H 0.4594 0.0289 -0.0719 0.097 Uiso 0.20 1 calc PR . .
H47B H 0.4597 0.0452 -0.1801 0.097 Uiso 0.20 1 calc PR . .
H47C H 0.3970 0.0755 -0.1175 0.097 Uiso 0.20 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
N2 Pd1 N1 86.26(17) 3_655 .
N2 Pd1 P1 178.10(12) 3_655 .
N1 Pd1 P1 91.87(13) . .
N2 Pd1 P2 90.13(11) 3_655 .
N1 Pd1 P2 176.34(13) . .
P1 Pd1 P2 91.73(5) . .
C17 P1 C26 103.5(3) . .
C17 P1 C20 106.8(3) . .
C26 P1 C20 106.2(3) . .
C17 P1 Pd1 115.1(2) . .
C26 P1 Pd1 112.3(2) . .
C20 P1 Pd1 112.2(2) . .
C32 P2 C19 106.2(3) . .
C32 P2 C38 104.5(3) . .
C19 P2 C38 104.3(3) . .
C32 P2 Pd1 112.3(2) . .
C19 P2 Pd1 116.95(19) . .
C38 P2 Pd1 111.57(16) . .
C6 O2 C7 114.5(4) . .
C11 O3 C10 116.0(4) . .
C5 N1 C1 118.8(5) . .
C5 N1 Pd1 122.0(3) . .
C1 N1 Pd1 119.2(4) . .
C15 N2 C14 119.3(5) . .
C15 N2 Pd1 119.4(4) . 3_655
C14 N2 Pd1 121.3(3) . 3_655
N1 C1 C2 121.8(5) . .
N1 C1 H1 119.1 . .
C2 C1 H1 119.1 . .
C1 C2 C3 119.9(5) . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C4 C3 C2 117.9(5) . .
C4 C3 C6 123.3(5) . .
C2 C3 C6 118.8(5) . .
C3 C4 C5 119.2(5) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
N1 C5 C4 122.4(5) . .
N1 C5 H5 118.8 . .
C4 C5 H5 118.8 . .
O1 C6 O2 123.4(5) . .
O1 C6 C3 123.5(5) . .
O2 C6 C3 113.0(5) . .
C8 C7 O2 107.3(4) . .
C8 C7 H7A 110.3 . .
O2 C7 H7A 110.3 . .
C8 C7 H7B 110.3 . .
O2 C7 H7B 110.3 . .
H7A C7 H7B 108.5 . .
C9 C8 C7 175.8(6) . .
C8 C9 C10 177.1(6) . .
C9 C10 O3 106.4(5) . .
C9 C10 H10A 110.4 . .
O3 C10 H10A 110.4 . .
C9 C10 H10B 110.4 . .
O3 C10 H10B 110.4 . .
H10A C10 H10B 108.6 . .
O4 C11 O3 123.5(5) . .
O4 C11 C12 123.5(5) . .
O3 C11 C12 112.9(5) . .
C16 C12 C13 118.1(5) . .
C16 C12 C11 119.6(5) . .
C13 C12 C11 122.2(5) . .
C14 C13 C12 119.7(5) . .
C14 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
N2 C14 C13 121.3(5) . .
N2 C14 H14 119.3 . .
C13 C14 H14 119.3 . .
N2 C15 C16 121.8(5) . .
N2 C15 H15 119.1 . .
C16 C15 H15 119.1 . .
C15 C16 C12 119.7(5) . .
C15 C16 H16 120.1 . .
C12 C16 H16 120.1 . .
C18 C17 P1 114.8(4) . .
C18 C17 H17A 108.6 . .
P1 C17 H17A 108.6 . .
C18 C17 H17B 108.6 . .
P1 C17 H17B 108.6 . .
H17A C17 H17B 107.5 . .
C19 C18 C17 113.2(5) . .
C19 C18 H18A 108.9 . .
C17 C18 H18A 108.9 . .
C19 C18 H18B 108.9 . .
C17 C18 H18B 108.9 . .
H18A C18 H18B 107.7 . .
C18 C19 P2 115.0(4) . .
C18 C19 H19A 108.5 . .
P2 C19 H19A 108.5 . .
C18 C19 H19B 108.5 . .
P2 C19 H19B 108.5 . .
H19A C19 H19B 107.5 . .
C21 C20 C25 119.9(6) . .
C21 C20 P1 119.4(5) . .
C25 C20 P1 120.6(5) . .
C20 C21 C22 121.1(7) . .
C20 C21 H21 119.5 . .
C22 C21 H21 119.5 . .
C23 C22 C21 118.1(8) . .
C23 C22 H22 120.9 . .
C21 C22 H22 120.9 . .
C22 C23 C24 121.6(7) . .
C22 C23 H23 119.2 . .
C24 C23 H23 119.2 . .
C23 C24 C25 121.0(7) . .
C23 C24 H24 119.5 . .
C25 C24 H24 119.5 . .
C24 C25 C20 118.3(7) . .
C24 C25 H25 120.8 . .
C20 C25 H25 120.8 . .
C31 C26 C27 119.2(6) . .
C31 C26 P1 121.1(5) . .
C27 C26 P1 119.7(5) . .
C28 C27 C26 121.1(6) . .
C28 C27 H27 119.4 . .
C26 C27 H27 119.4 . .
C29 C28 C27 119.6(7) . .
C29 C28 H28 120.2 . .
C27 C28 H28 120.2 . .
C28 C29 C30 119.5(6) . .
C28 C29 H29 120.2 . .
C30 C29 H29 120.2 . .
C31 C30 C29 121.1(7) . .
C31 C30 H30 119.5 . .
C29 C30 H30 119.5 . .
C26 C31 C30 119.5(6) . .
C26 C31 H31 120.2 . .
C30 C31 H31 120.2 . .
C37 C32 C33 118.9(6) . .
C37 C32 P2 120.9(5) . .
C33 C32 P2 120.1(5) . .
C34 C33 C32 121.0(7) . .
C34 C33 H33 119.5 . .
C32 C33 H33 119.5 . .
C35 C34 C33 119.6(8) . .
C35 C34 H34 120.2 . .
C33 C34 H34 120.2 . .
C34 C35 C36 120.4(7) . .
C34 C35 H35 119.8 . .
C36 C35 H35 119.8 . .
C35 C36 C37 121.1(8) . .
C35 C36 H36 119.5 . .
C37 C36 H36 119.5 . .
C32 C37 C36 119.1(8) . .
C32 C37 H37 120.5 . .
C36 C37 H37 120.5 . .
C39 C38 C43 119.9(5) . .
C39 C38 P2 119.4(4) . .
C43 C38 P2 120.5(4) . .
C38 C39 C40 119.9(5) . .
C38 C39 H39 120.1 . .
C40 C39 H39 120.1 . .
C41 C40 C39 119.7(6) . .
C41 C40 H40 120.1 . .
C39 C40 H40 120.1 . .
C40 C41 C42 119.9(6) . .
C40 C41 H41 120.0 . .
C42 C41 H41 120.0 . .
C43 C42 C41 120.3(6) . .
C43 C42 H42 119.9 . .
C41 C42 H42 119.9 . .
C42 C43 C38 120.3(6) . .
C42 C43 H43 119.9 . .
C38 C43 H43 119.9 . .
O6 S1' O5 111.0(12) . .
O6 S1' C44' 122.2(14) . .
O5 S1' C44' 100.0(11) . .
O6 S1' F3' 133.2(13) . .
O5 S1' F3' 114.3(12) . .
C44' S1' F3' 38.4(9) . .
O7 S1 O5 118.0(4) . .
O7 S1 O6 114.0(4) . .
O5 S1 O6 113.2(4) . .
O7 S1 C44 117.2(7) . .
O5 S1 C44 97.0(5) . .
O6 S1 C44 93.8(6) . .
S1 O5 S1' 35.7(7) . .
S1' O6 S1 35.3(7) . .
F1 C44 F2 106.6(13) . .
F1 C44 F3 108.0(13) . .
F2 C44 F3 109.1(12) . .
F1 C44 S1 113.5(10) . .
F2 C44 S1 111.8(10) . .
F3 C44 S1 107.8(11) . .
C44' F3' S1' 56.7(11) . .
F2' C44' F3' 103.3(19) . .
F2' C44' F1' 108.2(15) . .
F3' C44' F1' 105(2) . .
F2' C44' S1' 126.4(16) . .
F3' C44' S1' 85.0(15) . .
F1' C44' S1' 120.7(14) . .
O8 S2 O10 109.0(7) . .
O8 S2 O9 118.0(4) . .
O10 S2 O9 114.2(5) . .
O8 S2 C45' 116.2(7) . .
O10 S2 C45' 91.2(8) . .
O9 S2 C45' 105.2(7) . .
O8 S2 C45 94.9(5) . .
O10 S2 C45 112.8(7) . .
O9 S2 C45 106.2(5) . .
C45' S2 C45 25.7(7) . .
F5 C45 F6 106.3(12) . .
F5 C45 F4 108.5(15) . .
F6 C45 F4 106.2(13) . .
F5 C45 S2 111.5(10) . .
F6 C45 S2 112.3(10) . .
F4 C45 S2 111.6(9) . .
F6' C45' F5' 105.2(16) . .
F6' C45' F4' 115.0(17) . .
F5' C45' F4' 110.2(17) . .
F6' C45' S2 110.3(14) . .
F5' C45' S2 107.5(13) . .
F4' C45' S2 108.3(13) . .
C46 O11 H11 109.5 . .
C47 O12 H12 109.5 . .
O11 C46 H46A 109.5 . .
O11 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
O11 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
O12 C47 H47A 109.5 . .
O12 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
O12 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N2 2.112(4) 3_655
Pd1 N1 2.113(4) .
Pd1 P1 2.2750(15) .
Pd1 P2 2.2800(14) .
P1 C17 1.803(6) .
P1 C26 1.810(6) .
P1 C20 1.811(6) .
P2 C32 1.805(6) .
P2 C19 1.812(6) .
P2 C38 1.819(6) .
O1 C6 1.201(7) .
O2 C6 1.320(7) .
O2 C7 1.466(6) .
O3 C11 1.331(7) .
O3 C10 1.455(7) .
O4 C11 1.205(6) .
N1 C5 1.329(7) .
N1 C1 1.338(7) .
N2 C15 1.341(7) .
N2 C14 1.341(6) .
N2 Pd1 2.112(4) 3_655
C1 C2 1.373(8) .
C1 H1 0.9500 .
C2 C3 1.385(8) .
C2 H2 0.9500 .
C3 C4 1.378(7) .
C3 C6 1.487(8) .
C4 C5 1.385(7) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C7 C8 1.454(8) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.203(8) .
C9 C10 1.451(8) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.473(8) .
C12 C16 1.377(7) .
C12 C13 1.389(8) .
C13 C14 1.367(8) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.363(8) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C18 1.527(8) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.518(8) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.380(9) .
C20 C25 1.405(8) .
C21 C22 1.401(9) .
C21 H21 0.9500 .
C22 C23 1.368(12) .
C22 H22 0.9500 .
C23 C24 1.374(12) .
C23 H23 0.9500 .
C24 C25 1.384(10) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C31 1.385(8) .
C26 C27 1.392(9) .
C27 C28 1.385(9) .
C27 H27 0.9500 .
C28 C29 1.380(10) .
C28 H28 0.9500 .
C29 C30 1.388(10) .
C29 H29 0.9500 .
C30 C31 1.387(9) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 C37 1.378(8) .
C32 C33 1.386(9) .
C33 C34 1.383(9) .
C33 H33 0.9500 .
C34 C35 1.348(12) .
C34 H34 0.9500 .
C35 C36 1.365(13) .
C35 H35 0.9500 .
C36 C37 1.389(10) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 C39 1.389(8) .
C38 C43 1.392(8) .
C39 C40 1.396(8) .
C39 H39 0.9500 .
C40 C41 1.388(9) .
C40 H40 0.9500 .
C41 C42 1.395(9) .
C41 H41 0.9500 .
C42 C43 1.371(8) .
C42 H42 0.9500 .
C43 H43 0.9500 .
S1' O6 1.458(18) .
S1' O5 1.461(18) .
S1' C44' 1.808(17) .
S1' F3' 2.16(3) .
S1 O7 1.406(7) .
S1 O5 1.422(5) .
S1 O6 1.460(6) .
S1 C44 1.834(12) .
F1 C44 1.303(17) .
F2 C44 1.319(15) .
F3 C44 1.375(17) .
F1' C44' 1.39(2) .
F2' C44' 1.319(19) .
F3' C44' 1.34(3) .
S2 O8 1.374(5) .
S2 O10 1.397(7) .
S2 O9 1.426(5) .
S2 C45' 1.794(15) .
S2 C45 1.836(12) .
F4 C45 1.359(16) .
F5 C45 1.307(18) .
F6 C45 1.350(16) .
F5' C45' 1.32(2) .
F4' C45' 1.35(2) .
F6' C45' 1.27(2) .
O11 C46 1.29(2) .
O11 H11 0.8400 .
O12 C47 1.26(4) .
O12 H12 0.8400 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
N2 Pd1 P1 C17 -156(4) 3_655
N1 Pd1 P1 C17 -145.3(3) .
P2 Pd1 P1 C17 35.4(2) .
N2 Pd1 P1 C26 -38(4) 3_655
N1 Pd1 P1 C26 -27.2(3) .
P2 Pd1 P1 C26 153.4(2) .
N2 Pd1 P1 C20 82(4) 3_655
N1 Pd1 P1 C20 92.4(2) .
P2 Pd1 P1 C20 -87.0(2) .
N2 Pd1 P2 C32 -89.9(2) 3_655
N1 Pd1 P2 C32 -80(2) .
P1 Pd1 P2 C32 89.7(2) .
N2 Pd1 P2 C19 147.0(3) 3_655
N1 Pd1 P2 C19 157(2) .
P1 Pd1 P2 C19 -33.4(2) .
N2 Pd1 P2 C38 27.0(2) 3_655
N1 Pd1 P2 C38 37(2) .
P1 Pd1 P2 C38 -153.4(2) .
N2 Pd1 N1 C5 79.4(4) 3_655
P1 Pd1 N1 C5 -100.2(4) .
P2 Pd1 N1 C5 70(2) .
N2 Pd1 N1 C1 -98.8(5) 3_655
P1 Pd1 N1 C1 81.5(4) .
P2 Pd1 N1 C1 -108.8(19) .
C5 N1 C1 C2 2.2(9) .
Pd1 N1 C1 C2 -179.5(5) .
N1 C1 C2 C3 -1.1(10) .
C1 C2 C3 C4 -1.0(10) .
C1 C2 C3 C6 179.4(6) .
C2 C3 C4 C5 1.9(9) .
C6 C3 C4 C5 -178.5(6) .
C1 N1 C5 C4 -1.1(9) .
Pd1 N1 C5 C4 -179.4(4) .
C3 C4 C5 N1 -0.9(9) .
C7 O2 C6 O1 0.2(9) .
C7 O2 C6 C3 179.6(5) .
C4 C3 C6 O1 -177.6(7) .
C2 C3 C6 O1 2.0(10) .
C4 C3 C6 O2 3.0(9) .
C2 C3 C6 O2 -177.4(6) .
C6 O2 C7 C8 173.9(5) .
O2 C7 C8 C9 -170(8) .
C7 C8 C9 C10 65(17) .
C8 C9 C10 O3 20(12) .
C11 O3 C10 C9 -174.8(5) .
C10 O3 C11 O4 -0.1(8) .
C10 O3 C11 C12 -179.8(4) .
O4 C11 C12 C16 -24.2(8) .
O3 C11 C12 C16 155.5(5) .
O4 C11 C12 C13 153.7(6) .
O3 C11 C12 C13 -26.6(7) .
C16 C12 C13 C14 1.5(8) .
C11 C12 C13 C14 -176.5(5) .
C15 N2 C14 C13 0.0(7) .
Pd1 N2 C14 C13 179.6(4) 3_655
C12 C13 C14 N2 -1.3(8) .
C14 N2 C15 C16 1.1(8) .
Pd1 N2 C15 C16 -178.4(4) 3_655
N2 C15 C16 C12 -0.9(8) .
C13 C12 C16 C15 -0.4(8) .
C11 C12 C16 C15 177.6(5) .
C26 P1 C17 C18 178.2(5) .
C20 P1 C17 C18 66.3(5) .
Pd1 P1 C17 C18 -58.9(5) .
P1 C17 C18 C19 74.4(6) .
C17 C18 C19 P2 -70.5(6) .
C32 P2 C19 C18 -73.0(5) .
C38 P2 C19 C18 176.9(4) .
Pd1 P2 C19 C18 53.2(5) .
C17 P1 C20 C21 -152.3(5) .
C26 P1 C20 C21 97.8(5) .
Pd1 P1 C20 C21 -25.3(6) .
C17 P1 C20 C25 30.2(6) .
C26 P1 C20 C25 -79.8(5) .
Pd1 P1 C20 C25 157.2(4) .
C25 C20 C21 C22 0.0(10) .
P1 C20 C21 C22 -177.5(6) .
C20 C21 C22 C23 -0.7(11) .
C21 C22 C23 C24 1.4(12) .
C22 C23 C24 C25 -1.6(11) .
C23 C24 C25 C20 0.9(10) .
C21 C20 C25 C24 -0.1(9) .
P1 C20 C25 C24 177.4(5) .
C17 P1 C26 C31 -130.4(5) .
C20 P1 C26 C31 -18.1(6) .
Pd1 P1 C26 C31 104.9(5) .
C17 P1 C26 C27 49.6(6) .
C20 P1 C26 C27 161.9(5) .
Pd1 P1 C26 C27 -75.1(6) .
C31 C26 C27 C28 -1.6(11) .
P1 C26 C27 C28 178.4(6) .
C26 C27 C28 C29 0.8(13) .
C27 C28 C29 C30 0.7(14) .
C28 C29 C30 C31 -1.3(13) .
C27 C26 C31 C30 0.9(10) .
P1 C26 C31 C30 -179.0(6) .
C29 C30 C31 C26 0.5(12) .
C19 P2 C32 C37 -49.6(6) .
C38 P2 C32 C37 60.3(6) .
Pd1 P2 C32 C37 -178.6(5) .
C19 P2 C32 C33 135.7(5) .
C38 P2 C32 C33 -114.3(5) .
Pd1 P2 C32 C33 6.8(5) .
C37 C32 C33 C34 0.5(9) .
P2 C32 C33 C34 175.3(5) .
C32 C33 C34 C35 0.5(11) .
C33 C34 C35 C36 -0.9(13) .
C34 C35 C36 C37 0.3(14) .
C33 C32 C37 C36 -1.0(10) .
P2 C32 C37 C36 -175.7(6) .
C35 C36 C37 C32 0.6(12) .
C32 P2 C38 C39 31.1(5) .
C19 P2 C38 C39 142.4(4) .
Pd1 P2 C38 C39 -90.4(4) .
C32 P2 C38 C43 -154.0(4) .
C19 P2 C38 C43 -42.7(5) .
Pd1 P2 C38 C43 84.4(4) .
C43 C38 C39 C40 0.5(8) .
P2 C38 C39 C40 175.4(4) .
C38 C39 C40 C41 1.0(8) .
C39 C40 C41 C42 -1.8(9) .
C40 C41 C42 C43 1.0(9) .
C41 C42 C43 C38 0.5(8) .
C39 C38 C43 C42 -1.2(8) .
P2 C38 C43 C42 -176.1(4) .
O7 S1 O5 S1' -160.8(12) .
O6 S1 O5 S1' 62.4(11) .
C44 S1 O5 S1' -34.8(11) .
O6 S1' O5 S1 -60.9(12) .
C44' S1' O5 S1 69.5(12) .
F3' S1' O5 S1 106.9(14) .
O5 S1' O6 S1 59.3(11) .
C44' S1' O6 S1 -58.3(14) .
F3' S1' O6 S1 -105.4(19) .
O7 S1 O6 S1' 157.7(12) .
O5 S1 O6 S1' -63.8(12) .
C44 S1 O6 S1' 35.5(12) .
O7 S1 C44 F1 177.7(9) .
O5 S1 C44 F1 51.2(11) .
O6 S1 C44 F1 -62.8(11) .
O7 S1 C44 F2 -61.7(14) .
O5 S1 C44 F2 171.8(12) .
O6 S1 C44 F2 57.8(13) .
O7 S1 C44 F3 58.1(12) .
O5 S1 C44 F3 -68.4(11) .
O6 S1 C44 F3 177.7(11) .
O6 S1' F3' C44' 90(2) .
O5 S1' F3' C44' -74.8(17) .
S1' F3' C44' F2' -126.3(18) .
S1' F3' C44' F1' 120.5(15) .
O6 S1' C44' F2' -18(3) .
O5 S1' C44' F2' -141(2) .
F3' S1' C44' F2' 103(3) .
O6 S1' C44' F3' -120.5(18) .
O5 S1' C44' F3' 116.7(16) .
O6 S1' C44' F1' 135.1(19) .
O5 S1' C44' F1' 12(2) .
F3' S1' C44' F1' -104(2) .
O8 S2 C45 F5 52.9(11) .
O10 S2 C45 F5 165.9(11) .
O9 S2 C45 F5 -68.1(11) .
C45' S2 C45 F5 -159(3) .
O8 S2 C45 F6 -66.3(12) .
O10 S2 C45 F6 46.7(14) .
O9 S2 C45 F6 172.6(11) .
C45' S2 C45 F6 81(2) .
O8 S2 C45 F4 174.5(14) .
O10 S2 C45 F4 -72.5(16) .
O9 S2 C45 F4 53.4(15) .
C45' S2 C45 F4 -37.9(19) .
O8 S2 C45' F6' -50.4(17) .
O10 S2 C45' F6' 61.6(15) .
O9 S2 C45' F6' 177.1(13) .
C45 S2 C45' F6' -87(2) .
O8 S2 C45' F5' -164.5(11) .
O10 S2 C45' F5' -52.6(14) .
O9 S2 C45' F5' 62.9(15) .
C45 S2 C45' F5' 159(3) .
O8 S2 C45' F4' 76.3(16) .
O10 S2 C45' F4' -171.7(15) .
O9 S2 C45' F4' -56.2(16) .
C45 S2 C45' F4' 39.9(16) .
