#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:29:25 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178872 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/01/4110151.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_4110151
loop_
_publ_author_name
'Víctor Blanco'
'Marcos Chas'
'Dolores Abella'
'Carlos Peinador'
'José M. Quintela'
_publ_section_title
;
 Molecular Catenation via Metal-Directed Self-Assembly and
 π-Donor/π-Acceptor Interactions: Efficient One-Pot Synthesis,
 Characterization, and Crystal Structures of [3]Catenanes Based on Pd or
 Pt Dinuclear Metallocycles
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13978
_journal_page_last               13986
_journal_paper_doi               10.1021/ja074721a
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C51 H58 F24 N8 O11 P4 Pt'
_chemical_formula_weight         1734.02
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 108.108(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   16.779(5)
_cell_length_b                   21.728(5)
_cell_length_c                   19.777(5)
_cell_measurement_reflns_used    22567
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      47.639
_cell_measurement_theta_min      5.108
_cell_volume                     6853(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0690
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            150051
_diffrn_reflns_theta_full        28.75
_diffrn_reflns_theta_max         28.75
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    2.265
_exptl_absorpt_correction_T_max  0.8221
_exptl_absorpt_correction_T_min  0.6013
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             3448
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_refine_diff_density_max         4.707
_refine_diff_density_min         -4.380
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     965
_refine_ls_number_reflns         17694
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0882
_refine_ls_shift/su_max          2.157
_refine_ls_shift/su_mean         0.052
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1216P)²+61.8762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2265
_refine_ls_wR_factor_ref         0.2581
_reflns_number_gt                12286
_reflns_number_total             17694
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja074721asi20070627_023939.cif
_cod_data_source_block           0711606ss
_cod_database_code               4110151
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3173(5) 0.9013(4) 0.7202(4) 0.0376(16) Uani 1 1 d . . .
H1 H 0.3049 0.8586 0.7187 0.045 Uiso 1 1 calc R . .
C2 C 0.2629(5) 0.9427(4) 0.7359(4) 0.0365(16) Uani 1 1 d . . .
H2 H 0.2141 0.9282 0.7455 0.044 Uiso 1 1 calc R . .
C3 C 0.2794(4) 1.0053(3) 0.7376(4) 0.0327(15) Uani 1 1 d . . .
C4 C 0.3527(6) 1.0240(4) 0.7237(5) 0.049(2) Uani 1 1 d . . .
H4 H 0.3660 1.0665 0.7240 0.058 Uiso 1 1 calc R . .
C5 C 0.4057(6) 0.9803(4) 0.7095(5) 0.050(2) Uani 1 1 d . . .
H5 H 0.4560 0.9934 0.7014 0.060 Uiso 1 1 calc R . .
C6 C 0.0985(5) 1.0741(3) 0.7863(4) 0.0380(17) Uani 1 1 d . . .
H6 H 0.0548 1.0611 0.8040 0.046 Uiso 1 1 calc R . .
C7 C 0.1563(5) 1.0316(4) 0.7775(4) 0.0380(16) Uani 1 1 d . . .
H7 H 0.1519 0.9896 0.7890 0.046 Uiso 1 1 calc R . .
C8 C 0.2207(5) 1.0508(3) 0.7518(4) 0.0326(15) Uani 1 1 d . . .
C9 C 0.2269(4) 1.1130(3) 0.7385(4) 0.0345(15) Uani 1 1 d . . .
H9 H 0.2717 1.1275 0.7231 0.041 Uiso 1 1 calc R . .
C10 C 0.1685(5) 1.1539(3) 0.7476(4) 0.0356(16) Uani 1 1 d . . .
H10 H 0.1732 1.1964 0.7384 0.043 Uiso 1 1 calc R . .
C11 C 0.0409(5) 1.1772(3) 0.7762(4) 0.0361(16) Uani 1 1 d . . .
H11A H 0.0647 1.2193 0.7818 0.043 Uiso 1 1 calc R . .
H11B H 0.0254 1.1674 0.8194 0.043 Uiso 1 1 calc R . .
C12 C -0.0273(5) 1.1784(4) 0.6483(5) 0.0407(18) Uani 1 1 d . . .
H12 H 0.0268 1.1793 0.6426 0.049 Uiso 1 1 calc R . .
C13 C -0.0974(5) 1.1802(4) 0.5895(4) 0.0391(17) Uani 1 1 d . . .
H13 H -0.0912 1.1832 0.5435 0.047 Uiso 1 1 calc R . .
C14 C -0.1765(5) 1.1776(3) 0.5964(4) 0.0317(14) Uani 1 1 d . . .
C15 C -0.1819(5) 1.1747(4) 0.6650(5) 0.0418(18) Uani 1 1 d . . .
H15 H -0.2355 1.1735 0.6719 0.050 Uiso 1 1 calc R . .
C16 C -0.1114(5) 1.1736(4) 0.7228(5) 0.0410(18) Uani 1 1 d . . .
H16 H -0.1161 1.1715 0.7694 0.049 Uiso 1 1 calc R . .
C17 C 0.3780(5) 0.8746(4) 0.5366(5) 0.0446(19) Uani 1 1 d . . .
H17 H 0.4202 0.9047 0.5404 0.054 Uiso 1 1 calc R . .
C18 C 0.3152(5) 0.8677(4) 0.4730(5) 0.0376(17) Uani 1 1 d . . .
H18 H 0.3155 0.8920 0.4331 0.045 Uiso 1 1 calc R . .
C19 C -0.2508(5) 1.1751(3) 0.5331(4) 0.0345(15) Uani 1 1 d . . .
C20 C -0.2571(6) 1.2114(4) 0.4741(5) 0.0436(18) Uani 1 1 d . . .
H20 H -0.2160 1.2420 0.4763 0.052 Uiso 1 1 calc R . .
C21 C 0.3227(6) 0.7967(4) 0.5881(5) 0.048(2) Uani 1 1 d . . .
H21 H 0.3264 0.7709 0.6277 0.058 Uiso 1 1 calc R . .
C22 C 0.6184(10) 0.8233(7) 0.7998(8) 0.099(5) Uani 1 1 d . . .
H22A H 0.6732 0.8386 0.8306 0.119 Uiso 1 1 calc R . .
H22B H 0.5986 0.7914 0.8266 0.119 Uiso 1 1 calc R . .
C23 C 0.6290(7) 0.7961(6) 0.7363(7) 0.080(4) Uani 1 1 d . . .
H23A H 0.6714 0.8200 0.7221 0.095 Uiso 1 1 calc R . .
H23B H 0.6506 0.7536 0.7473 0.095 Uiso 1 1 calc R . .
C24 C 0.0880(5) 0.0399(4) 0.5843(4) 0.0419(18) Uani 1 1 d . . .
C25 C 0.1146(6) -0.0200(4) 0.5752(5) 0.050(2) Uani 1 1 d . . .
H25 H 0.0862 -0.0546 0.5861 0.060 Uiso 1 1 calc R . .
C26 C 0.1825(6) -0.0285(5) 0.5503(5) 0.056(2) Uani 1 1 d . . .
H26 H 0.2003 -0.0691 0.5445 0.068 Uiso 1 1 calc R . .
C27 C 0.2236(6) 0.0197(5) 0.5341(6) 0.062(3) Uani 1 1 d . . .
H27 H 0.2704 0.0132 0.5175 0.074 Uiso 1 1 calc R . .
C28 C 0.1963(6) 0.0805(5) 0.5421(6) 0.056(2) Uani 1 1 d . . .
H28 H 0.2245 0.1147 0.5299 0.067 Uiso 1 1 calc R . .
C29 C 0.1292(5) 0.0905(5) 0.5673(5) 0.048(2) Uani 1 1 d . . .
C30 C -0.0251(6) -0.0023(4) 0.6181(5) 0.050(2) Uani 1 1 d . . .
H30A H 0.0118 -0.0308 0.6531 0.061 Uiso 1 1 calc R . .
H30B H -0.0446 -0.0240 0.5718 0.061 Uiso 1 1 calc R . .
C31 C -0.0984(6) 0.0130(4) 0.6411(5) 0.048(2) Uani 1 1 d . . .
H31A H -0.1275 0.0494 0.6146 0.058 Uiso 1 1 calc R . .
H31B H -0.1383 -0.0220 0.6306 0.058 Uiso 1 1 calc R . .
C32 C -0.1383(8) 0.0186(5) 0.7467(6) 0.062(3) Uani 1 1 d . . .
H32A H -0.1674 -0.0211 0.7314 0.074 Uiso 1 1 calc R . .
H32B H -0.1795 0.0522 0.7303 0.074 Uiso 1 1 calc R . .
C33 C -0.1028(9) 0.0201(5) 0.8248(6) 0.070(3) Uani 1 1 d . A .
H33A H -0.1471 0.0108 0.8466 0.084 Uiso 1 1 calc R . .
H33B H -0.0583 -0.0114 0.8409 0.084 Uiso 1 1 calc R . .
C34A C -0.0435(13) 0.0966(8) 0.9211(9) 0.066(6) Uani 0.74(3) 1 d P A 1
H34A H -0.0555 0.1409 0.9247 0.080 Uiso 0.74(3) 1 calc PR A 1
H34B H -0.0782 0.0733 0.9446 0.080 Uiso 0.74(3) 1 calc PR A 1
C34B C -0.024(2) 0.0525(19) 0.9226(16) 0.046(12) Uani 0.26(3) 1 d P A 2
H34C H -0.0642 0.0492 0.9495 0.055 Uiso 0.26(3) 1 calc PR A 2
H34D H -0.0026 0.0106 0.9178 0.055 Uiso 0.26(3) 1 calc PR A 2
C35 C 0.0376(14) 0.0864(9) 0.9567(7) 0.123(8) Uani 1 1 d . . .
H35A H 0.0518 0.0432 0.9497 0.148 Uiso 1 1 calc R A 1
H35B H 0.0473 0.0929 1.0082 0.148 Uiso 1 1 calc R A 1
C36 C 0.1731(8) 0.1207(5) 0.9678(5) 0.062(3) Uani 1 1 d . . .
C37 C 0.2085(13) 0.0730(6) 1.0138(6) 0.104(6) Uani 1 1 d . A .
H37 H 0.1749 0.0415 1.0242 0.124 Uiso 1 1 calc R . .
C38 C 0.2988(19) 0.0730(11) 1.0454(9) 0.164(14) Uani 1 1 d . . .
H38 H 0.3256 0.0402 1.0758 0.197 Uiso 1 1 calc R A .
C39 C 0.3453(15) 0.1200(13) 1.0316(10) 0.143(11) Uani 1 1 d . A .
H39 H 0.4040 0.1207 1.0553 0.172 Uiso 1 1 calc R . .
C40 C 0.3106(8) 0.1656(9) 0.9852(6) 0.095(5) Uani 1 1 d . . .
H40 H 0.3452 0.1963 0.9747 0.114 Uiso 1 1 calc R A .
C41 C 0.2253(7) 0.1675(6) 0.9533(5) 0.060(3) Uani 1 1 d . A .
C42 C 0.2349(6) 0.2665(6) 0.9033(5) 0.061(3) Uani 1 1 d . A .
H42A H 0.2803 0.2550 0.8835 0.073 Uiso 1 1 calc R . .
H42B H 0.2608 0.2838 0.9515 0.073 Uiso 1 1 calc R . .
C43 C 0.1784(8) 0.3137(5) 0.8561(6) 0.065(3) Uani 1 1 d . . .
H43A H 0.1250 0.3166 0.8674 0.078 Uiso 1 1 calc R . .
H43B H 0.2057 0.3546 0.8640 0.078 Uiso 1 1 calc R . .
C44 C 0.1114(10) 0.3361(5) 0.7350(8) 0.079(4) Uani 1 1 d . . .
H44A H 0.1306 0.3787 0.7493 0.095 Uiso 1 1 calc R . .
H44B H 0.0536 0.3325 0.7374 0.095 Uiso 1 1 calc R . .
C45 C 0.1088(10) 0.3275(6) 0.6623(7) 0.093(5) Uani 1 1 d . . .
H45A H 0.0537 0.3417 0.6308 0.112 Uiso 1 1 calc R . .
H45B H 0.1524 0.3537 0.6528 0.112 Uiso 1 1 calc R . .
C46 C 0.1009(6) 0.2584(4) 0.5703(5) 0.049(2) Uani 1 1 d . . .
H46A H 0.1212 0.2936 0.5485 0.059 Uiso 1 1 calc R . .
H46B H 0.0393 0.2557 0.5486 0.059 Uiso 1 1 calc R . .
C47 C 0.1408(6) 0.2005(5) 0.5562(5) 0.051(2) Uani 1 1 d . . .
H47A H 0.1347 0.1975 0.5049 0.062 Uiso 1 1 calc R . .
H47B H 0.2014 0.2009 0.5831 0.062 Uiso 1 1 calc R . .
C48 C 0.522(2) 0.8774(15) 0.393(2) 0.217(17) Uani 1 1 d . . .
C49 C 0.5880(13) 0.8454(8) 0.3745(13) 0.123(7) Uani 1 1 d . . .
C50 C 0.3701(9) 0.9831(10) 0.9404(8) 0.108(6) Uani 1 1 d . . .
C51 C 0.4229(8) 0.9516(7) 0.9047(6) 0.076(3) Uani 1 1 d . . .
N1 N 0.3879(4) 0.9204(3) 0.7070(4) 0.0383(14) Uani 1 1 d . . .
N2 N 0.1043(4) 1.1336(3) 0.7697(3) 0.0333(13) Uani 1 1 d . . .
N3 N -0.0348(4) 1.1755(3) 0.7137(3) 0.0326(13) Uani 1 1 d . . .
N4 N 0.3813(4) 0.8400(3) 0.5935(4) 0.0420(16) Uani 1 1 d . . .
N5 N 0.5578(5) 0.8746(4) 0.7824(4) 0.0508(18) Uani 1 1 d . . .
H5A H 0.5851 0.9107 0.7794 0.061 Uiso 1 1 calc R . .
H5B H 0.5335 0.8790 0.8180 0.061 Uiso 1 1 calc R . .
N6 N 0.5519(6) 0.7941(5) 0.6768(5) 0.080(3) Uani 1 1 d . . .
H6A H 0.5286 0.7554 0.6738 0.096 Uiso 1 1 calc R . .
H6B H 0.5638 0.8016 0.6352 0.096 Uiso 1 1 calc R . .
N7 N 0.6408(8) 0.8248(6) 0.3598(10) 0.118(5) Uani 1 1 d . . .
N8 N 0.4602(7) 0.9265(7) 0.8766(6) 0.092(4) Uani 1 1 d . . .
O1 O 0.0232(4) 0.0515(3) 0.6108(3) 0.0444(13) Uani 1 1 d . . .
O2 O -0.0717(4) 0.0257(3) 0.7159(3) 0.0522(15) Uani 1 1 d . . .
O3 O -0.0687(5) 0.0797(4) 0.8466(4) 0.0640(19) Uani 1 1 d . . .
O4 O 0.0901(5) 0.1264(3) 0.9330(4) 0.0546(16) Uani 1 1 d . A .
O5 O 0.1853(4) 0.2126(3) 0.9072(3) 0.0486(14) Uani 1 1 d . . .
O6 O 0.1626(4) 0.2956(3) 0.7849(4) 0.0511(15) Uani 1 1 d . . .
O7 O 0.1209(5) 0.2680(3) 0.6451(4) 0.0546(17) Uani 1 1 d . . .
O8 O 0.1011(4) 0.1478(3) 0.5778(3) 0.0448(14) Uani 1 1 d . . .
O9 O 0.6345(16) 0.9964(11) 0.7866(13) 0.265(13) Uani 1 1 d . . .
O10 O 0.400(2) 0.7787(10) 0.923(2) 0.39(3) Uani 1 1 d . . .
F1 F 0.1711(8) 0.9302(6) 0.9651(8) 0.171(6) Uani 1 1 d . . .
F2 F 0.0920(8) 0.8449(6) 0.9540(6) 0.160(6) Uani 1 1 d . . .
F3 F 0.0675(5) 0.9124(4) 0.8671(10) 0.212(9) Uani 1 1 d . . .
F4 F 0.2004(6) 0.9062(4) 0.8692(5) 0.107(3) Uani 1 1 d . . .
F5 F 0.1202(8) 0.8219(4) 0.8592(5) 0.124(4) Uani 1 1 d . . .
F6 F 0.2217(7) 0.8422(6) 0.9550(7) 0.173(6) Uani 1 1 d . . .
F7 F 0.0339(6) 0.7738(4) 0.6778(8) 0.167(6) Uani 1 1 d . . .
F8 F 0.0950(6) 0.8654(3) 0.6849(4) 0.087(2) Uani 1 1 d . . .
F9 F 0.1675(7) 0.7778(6) 0.6885(10) 0.189(8) Uani 1 1 d . . .
F10 F 0.0923(15) 0.7478(6) 0.5949(13) 0.277(12) Uani 1 1 d . . .
F11 F 0.1458(8) 0.8412(4) 0.5990(7) 0.137(5) Uani 1 1 d . . .
F12 F 0.0102(8) 0.8380(6) 0.5869(7) 0.169(6) Uani 1 1 d . . .
F13 F 0.7153(6) 0.9518(8) 0.6018(10) 0.235(10) Uani 1 1 d . . .
F14 F 0.6682(11) 0.9338(9) 0.6897(15) 0.274(14) Uani 1 1 d . . .
F15 F 0.6684(8) 1.0311(8) 0.6499(12) 0.246(11) Uani 1 1 d . . .
F16 F 0.5890(10) 0.8953(7) 0.5794(14) 0.236(11) Uani 1 1 d . . .
F17 F 0.5933(6) 0.9926(6) 0.5352(11) 0.224(9) Uani 1 1 d . . .
F18 F 0.5465(7) 0.9779(6) 0.6265(11) 0.209(8) Uani 1 1 d . . .
F19 F 0.5489(19) 0.0848(8) 0.8828(16) 0.205(11) Uani 0.67 1 d P . .
F20 F 0.4986(9) 0.1341(9) 0.9411(14) 0.212(14) Uani 0.67 1 d P . .
F21 F 0.4104(6) 0.1621(7) 0.8525(7) 0.107(5) Uani 0.67 1 d P . .
F22 F 0.474(2) 0.1321(13) 0.7860(11) 0.243(17) Uani 0.67 1 d P . .
F23 F 0.5427(8) 0.1856(5) 0.8622(11) 0.122(6) Uani 0.67 1 d P . .
F24 F 0.4214(17) 0.0756(9) 0.8596(10) 0.177(9) Uani 0.67 1 d P . .
F25 F 0.5494(14) 0.1078(13) 0.7377(14) 0.094(6) Uani 0.33 1 d PU . .
F26 F 0.5369(15) 0.2066(14) 0.7132(19) 0.126(8) Uani 0.33 1 d PU . .
F27 F 0.6259(19) 0.1452(15) 0.6701(16) 0.121(9) Uani 0.33 1 d PU . .
F28 F 0.6730(12) 0.2104(12) 0.7517(11) 0.085(5) Uani 0.33 1 d PU . .
F29 F 0.6992(13) 0.1393(13) 0.7994(16) 0.105(6) Uani 0.33 1 d PU . .
F30 F 0.6017(15) 0.1818(11) 0.8189(14) 0.095(6) Uani 0.33 1 d PU . .
P1 P 0.14491(17) 0.87706(13) 0.91187(14) 0.0516(6) Uani 1 1 d . . .
P2 P 0.0872(2) 0.80559(14) 0.63778(19) 0.0688(8) Uani 1 1 d . . .
P3 P 0.6293(3) 0.9628(3) 0.6122(6) 0.226(5) Uani 1 1 d . . .
P4 P 0.4875(5) 0.1314(3) 0.8727(4) 0.0917(19) Uani 0.67 1 d P . .
P5 P 0.6159(6) 0.1626(6) 0.7467(6) 0.077(3) Uani 0.33 1 d PU . .
Pt1 Pt 0.46791(2) 0.857910(16) 0.688690(19) 0.04600(13) Uani 1 1 d . . .
O12 O 0.510(3) 0.734(2) 1.014(2) 0.45(3) Uani 1 1 d . . .
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'
Pt Pt -1.7033 8.3905 '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
N1 C1 C2 121.4(7) . .
C1 C2 C3 120.2(7) . .
C2 C3 C4 117.3(7) . .
C2 C3 C8 121.4(7) . .
C4 C3 C8 121.3(7) . .
C5 C4 C3 120.0(8) . .
N1 C5 C4 121.6(8) . .
N2 C6 C7 120.2(7) . .
C8 C7 C6 119.8(7) . .
C7 C8 C9 118.2(7) . .
C7 C8 C3 120.4(7) . .
C9 C8 C3 121.5(7) . .
C10 C9 C8 120.5(7) . .
N2 C10 C9 120.1(7) . .
N2 C11 N3 111.8(6) . .
N3 C12 C13 120.4(7) . .
C12 C13 C14 120.9(7) . .
C13 C14 C15 117.2(7) . .
C13 C14 C19 120.5(7) . .
C15 C14 C19 122.3(7) . .
C16 C15 C14 120.9(7) . .
N3 C16 C15 120.0(7) . .
N4 C17 C18 121.9(8) . .
C17 C18 C19 120.0(8) . 3_576
C20 C19 C18 116.7(8) . 3_576
C20 C19 C14 121.4(7) . .
C18 C19 C14 121.7(7) 3_576 .
C21 C20 C19 120.6(8) 3_576 .
N4 C21 C20 121.4(8) . 3_576
C23 C22 N5 111.6(10) . .
N6 C23 C22 113.3(9) . .
O1 C24 C29 117.4(7) . .
O1 C24 C25 122.8(8) . .
C29 C24 C25 119.8(8) . .
C26 C25 C24 119.9(10) . .
C27 C26 C25 121.2(9) . .
C26 C27 C28 119.2(8) . .
C29 C28 C27 120.8(10) . .
O8 C29 C24 117.4(7) . .
O8 C29 C28 123.6(9) . .
C24 C29 C28 119.0(9) . .
O1 C30 C31 113.2(7) . .
O2 C31 C30 109.8(8) . .
O2 C32 C33 109.1(10) . .
O3 C33 C32 109.3(8) . .
C35 C34A O3 114.8(13) . .
C35 C34B O3 111(3) . .
C34B C35 C34A 45.5(19) . .
C34B C35 O4 131.4(18) . .
C34A C35 O4 111.0(15) . .
O4 C36 C37 124.5(14) . .
O4 C36 C41 115.5(9) . .
C37 C36 C41 119.9(13) . .
C36 C37 C38 117.5(19) . .
C39 C38 C37 120.0(16) . .
C38 C39 C40 122(2) . .
C39 C40 C41 120(2) . .
O5 C41 C40 123.6(13) . .
O5 C41 C36 116.2(9) . .
C40 C41 C36 120.2(13) . .
O5 C42 C43 108.7(8) . .
O6 C43 C42 108.3(8) . .
O6 C44 C45 116.3(9) . .
O7 C45 C44 114.3(11) . .
O7 C46 C47 110.0(7) . .
O8 C47 C46 109.7(7) . .
N7 C49 C48 175(2) . .
N8 C51 C50 177.3(16) . .
C5 N1 C1 119.4(7) . .
C5 N1 Pt1 120.6(6) . .
C1 N1 Pt1 119.9(5) . .
C6 N2 C10 121.1(6) . .
C6 N2 C11 119.5(6) . .
C10 N2 C11 119.4(6) . .
C12 N3 C16 120.6(7) . .
C12 N3 C11 119.6(7) . .
C16 N3 C11 119.8(6) . .
C21 N4 C17 119.3(8) . .
C21 N4 Pt1 120.3(6) . .
C17 N4 Pt1 120.2(6) . .
C22 N5 Pt1 109.9(8) . .
C23 N6 Pt1 111.0(7) . .
C24 O1 C30 115.0(7) . .
C32 O2 C31 112.5(8) . .
C33 O3 C34A 120.0(9) . .
C33 O3 C34B 88.7(16) . .
C34A O3 C34B 38.9(14) . .
C36 O4 C35 115.0(12) . .
C41 O5 C42 116.4(8) . .
C44 O6 C43 114.3(8) . .
C45 O7 C46 113.0(8) . .
C29 O8 C47 117.5(7) . .
F30 F23 P4 124.3(13) . .
P5 F28 F29 56.4(13) . .
P5 F29 F28 48.7(11) . .
F23 F30 P5 147.7(18) . .
F6 P1 F1 88.7(9) . .
F6 P1 F3 179.2(10) . .
F1 P1 F3 91.7(9) . .
F6 P1 F5 89.7(8) . .
F1 P1 F5 178.4(8) . .
F3 P1 F5 89.9(8) . .
F6 P1 F2 90.1(8) . .
F1 P1 F2 93.4(6) . .
F3 P1 F2 90.7(9) . .
F5 P1 F2 86.3(5) . .
F6 P1 F4 87.8(6) . .
F1 P1 F4 88.5(7) . .
F3 P1 F4 91.5(7) . .
F5 P1 F4 91.7(6) . .
F2 P1 F4 177.1(7) . .
F7 P2 F10 93.3(8) . .
F7 P2 F9 91.1(6) . .
F10 P2 F9 81.4(12) . .
F7 P2 F12 92.2(7) . .
F10 P2 F12 101.2(12) . .
F9 P2 F12 175.7(7) . .
F7 P2 F8 91.2(6) . .
F10 P2 F8 172.4(10) . .
F9 P2 F8 92.4(8) . .
F12 P2 F8 84.7(7) . .
F7 P2 F11 177.1(8) . .
F10 P2 F11 89.0(7) . .
F9 P2 F11 87.6(7) . .
F12 P2 F11 88.9(7) . .
F8 P2 F11 86.3(5) . .
F18 P3 F13 175.6(14) . .
F18 P3 F14 91.8(9) . .
F13 P3 F14 86.9(8) . .
F18 P3 F17 89.6(8) . .
F13 P3 F17 91.7(8) . .
F14 P3 F17 178.3(8) . .
F18 P3 F16 88.7(8) . .
F13 P3 F16 95.5(10) . .
F14 P3 F16 91.2(10) . .
F17 P3 F16 89.9(12) . .
F18 P3 F15 88.9(10) . .
F13 P3 F15 86.8(10) . .
F14 P3 F15 86.4(13) . .
F17 P3 F15 92.5(8) . .
F16 P3 F15 176.6(11) . .
F20 P4 F19 91.3(14) . .
F20 P4 F21 95.6(9) . .
F19 P4 F21 161.9(14) . .
F20 P4 F23 101.8(14) . .
F19 P4 F23 97.1(11) . .
F21 P4 F23 97.9(8) . .
F20 P4 F24 94.1(13) . .
F19 P4 F24 85.3(14) . .
F21 P4 F24 77.5(11) . .
F23 P4 F24 163.8(11) . .
F20 P4 F22 176.9(14) . .
F19 P4 F22 90.7(19) . .
F21 P4 F22 83.2(16) . .
F23 P4 F22 75.5(11) . .
F24 P4 F22 88.5(11) . .
F28 P5 F29 74.9(15) . .
F28 P5 F30 92.0(11) . .
F29 P5 F30 80.5(15) . .
F28 P5 F26 92.7(17) . .
F29 P5 F26 158.9(16) . .
F30 P5 F26 83.0(17) . .
F28 P5 F25 177.7(15) . .
F29 P5 F25 106.5(17) . .
F30 P5 F25 90.1(13) . .
F26 P5 F25 86.5(16) . .
F28 P5 F27 88.3(13) . .
F29 P5 F27 102.6(17) . .
F30 P5 F27 176.8(19) . .
F26 P5 F27 94(2) . .
F25 P5 F27 89.6(13) . .
N1 Pt1 N5 93.6(3) . .
N1 Pt1 N4 88.3(3) . .
N5 Pt1 N4 177.9(3) . .
N1 Pt1 N6 176.5(3) . .
N5 Pt1 N6 83.3(4) . .
N4 Pt1 N6 94.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.354(10) .
C1 C2 1.383(10) .
C2 C3 1.386(11) .
C3 C4 1.400(12) .
C3 C8 1.482(10) .
C4 C5 1.388(12) .
C5 N1 1.333(11) .
C6 N2 1.343(9) .
C6 C7 1.388(11) .
C7 C8 1.394(11) .
C8 C9 1.387(10) .
C9 C10 1.373(10) .
C10 N2 1.357(10) .
C11 N2 1.460(9) .
C11 N3 1.472(10) .
C12 N3 1.340(10) .
C12 C13 1.373(12) .
C13 C14 1.377(10) .
C14 C15 1.390(11) .
C14 C19 1.467(11) .
C15 C16 1.366(12) .
C16 N3 1.352(10) .
C17 N4 1.339(12) .
C17 C18 1.376(12) .
C18 C19 1.404(11) 3_576
C19 C20 1.385(12) .
C19 C18 1.404(11) 3_576
C20 C21 1.383(13) 3_576
C21 N4 1.341(12) .
C21 C20 1.383(13) 3_576
C22 C23 1.448(18) .
C22 N5 1.476(13) .
C23 N6 1.454(16) .
C24 O1 1.368(10) .
C24 C29 1.394(13) .
C24 C25 1.406(12) .
C25 C26 1.386(13) .
C26 C27 1.348(16) .
C27 C28 1.423(14) .
C28 C29 1.383(12) .
C29 O8 1.370(10) .
C30 O1 1.455(11) .
C30 C31 1.475(13) .
C31 O2 1.434(11) .
C32 O2 1.437(12) .
C32 C33 1.474(16) .
C33 O3 1.425(14) .
C34A C35 1.34(3) .
C34A O3 1.450(17) .
C34B C35 1.27(4) .
C34B O3 1.57(3) .
C35 O4 1.417(15) .
C36 O4 1.353(14) .
C36 C37 1.385(17) .
C36 C41 1.428(18) .
C37 C38 1.45(3) .
C38 C39 1.36(4) .
C39 C40 1.35(3) .
C40 C41 1.374(15) .
C41 O5 1.365(13) .
C42 O5 1.452(12) .
C42 C43 1.507(17) .
C43 O6 1.407(12) .
C44 O6 1.400(14) .
C44 C45 1.438(18) .
C45 O7 1.368(13) .
C46 O7 1.426(12) .
C46 C47 1.492(13) .
C47 O8 1.453(11) .
C48 C49 1.46(3) .
C49 N7 1.11(2) .
C50 C51 1.46(2) .
C51 N8 1.101(16) .
N1 Pt1 2.020(6) .
N4 Pt1 2.027(7) .
N5 Pt1 2.026(8) .
N6 Pt1 2.042(7) .
F1 P1 1.531(9) .
F2 P1 1.559(9) .
F3 P1 1.532(10) .
F4 P1 1.571(8) .
F5 P1 1.557(9) .
F6 P1 1.510(11) .
F7 P2 1.530(8) .
F8 P2 1.580(8) .
F9 P2 1.531(12) .
F10 P2 1.533(11) .
F11 P2 1.620(9) .
F12 P2 1.538(13) .
F13 P3 1.538(10) .
F14 P3 1.60(2) .
F15 P3 1.70(2) .
F16 P3 1.66(2) .
F17 P3 1.590(18) .
F18 P3 1.537(12) .
F19 P4 1.41(2) .
F20 P4 1.31(3) .
F21 P4 1.398(14) .
F22 P4 1.66(2) .
F23 F30 1.50(2) .
F23 P4 1.551(12) .
F24 P4 1.61(2) .
F25 P5 1.60(3) .
F26 P5 1.60(3) .
F27 P5 1.62(3) .
F28 P5 1.39(2) .
F28 F29 1.79(4) .
F29 P5 1.55(3) .
F30 P5 1.58(2) .
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_4
N1 C1 C2 C3 0.7(12) . .
C1 C2 C3 C4 -0.6(12) . .
C1 C2 C3 C8 177.8(7) . .
C2 C3 C4 C5 -0.5(13) . .
C8 C3 C4 C5 -179.0(8) . .
C3 C4 C5 N1 1.7(15) . .
N2 C6 C7 C8 0.4(12) . .
C6 C7 C8 C9 2.7(12) . .
C6 C7 C8 C3 -175.9(7) . .
C2 C3 C8 C7 12.8(11) . .
C4 C3 C8 C7 -168.8(8) . .
C2 C3 C8 C9 -165.7(7) . .
C4 C3 C8 C9 12.6(12) . .
C7 C8 C9 C10 -2.8(11) . .
C3 C8 C9 C10 175.7(7) . .
C8 C9 C10 N2 0.0(12) . .
N3 C12 C13 C14 -1.5(12) . .
C12 C13 C14 C15 1.6(11) . .
C12 C13 C14 C19 -175.7(7) . .
C13 C14 C15 C16 -1.0(12) . .
C19 C14 C15 C16 176.3(7) . .
C14 C15 C16 N3 0.2(13) . .
N4 C17 C18 C19 2.0(12) . 3_576
C13 C14 C19 C20 -42.0(10) . .
C15 C14 C19 C20 140.8(8) . .
C13 C14 C19 C18 132.2(8) . 3_576
C15 C14 C19 C18 -44.9(10) . 3_576
C18 C19 C20 C21 -2.2(11) 3_576 3_576
C14 C19 C20 C21 172.3(7) . 3_576
N5 C22 C23 N6 -36(2) . .
O1 C24 C25 C26 -177.9(8) . .
C29 C24 C25 C26 0.9(13) . .
C24 C25 C26 C27 -0.4(15) . .
C25 C26 C27 C28 -0.6(16) . .
C26 C27 C28 C29 1.1(17) . .
O1 C24 C29 O8 -0.6(12) . .
C25 C24 C29 O8 -179.5(8) . .
O1 C24 C29 C28 178.4(8) . .
C25 C24 C29 C28 -0.5(13) . .
C27 C28 C29 O8 178.4(9) . .
C27 C28 C29 C24 -0.6(15) . .
O1 C30 C31 O2 -77.3(10) . .
O2 C32 C33 O3 65.5(11) . .
O3 C34B C35 C34A 51(2) . .
O3 C34B C35 O4 -28(5) . .
O3 C34A C35 C34B -60(2) . .
O3 C34A C35 O4 68.1(19) . .
O4 C36 C37 C38 178.6(11) . .
C41 C36 C37 C38 -0.2(17) . .
C36 C37 C38 C39 2(3) . .
C37 C38 C39 C40 -4(3) . .
C38 C39 C40 C41 4(3) . .
C39 C40 C41 O5 178.5(13) . .
C39 C40 C41 C36 -1.3(19) . .
O4 C36 C41 O5 0.9(12) . .
C37 C36 C41 O5 179.8(9) . .
O4 C36 C41 C40 -179.3(9) . .
C37 C36 C41 C40 -0.4(15) . .
O5 C42 C43 O6 -76.8(9) . .
O6 C44 C45 O7 30(2) . .
O7 C46 C47 O8 68.6(10) . .
C4 C5 N1 C1 -1.6(14) . .
C4 C5 N1 Pt1 -178.4(7) . .
C2 C1 N1 C5 0.4(12) . .
C2 C1 N1 Pt1 177.3(6) . .
C7 C6 N2 C10 -3.4(12) . .
C7 C6 N2 C11 177.3(7) . .
C9 C10 N2 C6 3.2(12) . .
C9 C10 N2 C11 -177.5(7) . .
N3 C11 N2 C6 -82.1(9) . .
N3 C11 N2 C10 98.5(8) . .
C13 C12 N3 C16 0.7(11) . .
C13 C12 N3 C11 -176.6(7) . .
C15 C16 N3 C12 -0.1(12) . .
C15 C16 N3 C11 177.2(7) . .
N2 C11 N3 C12 -49.1(9) . .
N2 C11 N3 C16 133.6(7) . .
C20 C21 N4 C17 -2.8(12) 3_576 .
C20 C21 N4 Pt1 172.2(6) 3_576 .
C18 C17 N4 C21 1.3(11) . .
C18 C17 N4 Pt1 -173.6(6) . .
C23 C22 N5 Pt1 32.7(17) . .
C22 C23 N6 Pt1 22.1(16) . .
C29 C24 O1 C30 171.6(8) . .
C25 C24 O1 C30 -9.5(11) . .
C31 C30 O1 C24 -175.2(8) . .
C33 C32 O2 C31 168.8(8) . .
C30 C31 O2 C32 -158.6(8) . .
C32 C33 O3 C34A 169.1(12) . .
C32 C33 O3 C34B -166.8(16) . .
C35 C34A O3 C33 93.2(16) . .
C35 C34A O3 C34B 53(3) . .
C35 C34B O3 C33 160(3) . .
C35 C34B O3 C34A -55(3) . .
C37 C36 O4 C35 11.7(15) . .
C41 C36 O4 C35 -169.4(10) . .
C34B C35 O4 C36 -133(3) . .
C34A C35 O4 C36 178.0(12) . .
C40 C41 O5 C42 -11.9(13) . .
C36 C41 O5 C42 167.9(8) . .
C43 C42 O5 C41 -174.0(7) . .
C45 C44 O6 C43 166.4(12) . .
C42 C43 O6 C44 -179.2(9) . .
C44 C45 O7 C46 167.7(12) . .
C47 C46 O7 C45 161.5(11) . .
C24 C29 O8 C47 -176.5(8) . .
C28 C29 O8 C47 4.5(13) . .
C46 C47 O8 C29 178.8(8) . .
P4 F23 F30 P5 49(5) . .
F30 F23 P4 F20 134.8(19) . .
F30 F23 P4 F19 42(2) . .
F30 F23 P4 F21 -127.8(19) . .
F30 F23 P4 F24 -56(5) . .
F30 F23 P4 F22 -47(2) . .
F29 F28 P5 F30 79.6(16) . .
F29 F28 P5 F26 162.7(17) . .
F29 F28 P5 F25 -127(40) . .
F29 F28 P5 F27 -103.6(17) . .
F28 F29 P5 F30 -94.6(12) . .
F28 F29 P5 F26 -56(5) . .
F28 F29 P5 F25 178.1(13) . .
F28 F29 P5 F27 84.7(15) . .
F23 F30 P5 F28 148(4) . .
F23 F30 P5 F29 -138(4) . .
F23 F30 P5 F26 55(4) . .
F23 F30 P5 F25 -31(4) . .
F23 F30 P5 F27 53(28) . .
C5 N1 Pt1 N5 67.0(7) . .
C1 N1 Pt1 N5 -109.8(6) . .
C5 N1 Pt1 N4 -112.2(7) . .
C1 N1 Pt1 N4 71.0(6) . .
C5 N1 Pt1 N6 95(7) . .
C1 N1 Pt1 N6 -82(7) . .
C22 N5 Pt1 N1 162.2(9) . .
C22 N5 Pt1 N4 -41(9) . .
C22 N5 Pt1 N6 -16.2(10) . .
C21 N4 Pt1 N1 -89.4(6) . .
C17 N4 Pt1 N1 85.5(6) . .
C21 N4 Pt1 N5 114(9) . .
C17 N4 Pt1 N5 -71(9) . .
C21 N4 Pt1 N6 89.0(7) . .
C17 N4 Pt1 N6 -96.1(7) . .
C23 N6 Pt1 N1 -31(7) . .
C23 N6 Pt1 N5 -2.8(9) . .
C23 N6 Pt1 N4 176.4(9) . .
