#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:28:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179724 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/24/7002496.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_7002496
loop_
_publ_author_name
'Siemeling, Ulrich'
'Bruhn, Clemens'
'Bretthauer, Frauke'
'Borg, Marta'
'Träger, Frank'
'Vogel, Florian'
'Azzam, Waleed'
'Badin, Mihaela'
'Strunskus, Thomas'
'Wöll, Christof'
_publ_section_title
;
 Photoresponsive SAMs on gold fabricated from azobenzene-functionalised
 asparagusic acid derivatives
;
_journal_issue                   40
_journal_name_full               'Dalton Transactions'
_journal_page_first              8593
_journal_page_last               8604
_journal_paper_doi               10.1039/b905025f
_journal_year                    2009
_chemical_formula_moiety         'C52 H45 N3 O P2 Pt S2, C6 H6'
_chemical_formula_sum            'C58 H51 N3 O P2 Pt S2'
_chemical_formula_weight         1127.17
_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                 116.214(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.2645(14)
_cell_length_b                   14.7195(9)
_cell_length_c                   19.8911(19)
_cell_measurement_reflns_used    15275
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.79
_cell_volume                     5060.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      ' 114 frames, detector distance = 130 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0806
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19815
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           30
_diffrn_source_power             1.50
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.962
_exptl_absorpt_correction_T_max  0.8535
_exptl_absorpt_correction_T_min  0.4195
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-red ver. 1.31 (Stoe & Cie. 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.382
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.046
_refine_diff_density_max         1.200
_refine_diff_density_min         -1.501
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         8517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.892
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0434P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                5715
_reflns_number_total             8517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905025f.txt
_cod_data_source_block           i0188
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7002496
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
C1 C 0.6196(4) 0.1287(4) 0.7053(4) 0.0421(16) Uani 1 1 d . . .
H1A H 0.5906 0.0906 0.7253 0.051 Uiso 1 1 calc R . .
H1B H 0.6619 0.0909 0.7050 0.051 Uiso 1 1 calc R . .
C2 C 0.6565(3) 0.2079(4) 0.7604(4) 0.0400(15) Uani 1 1 d . . .
H2 H 0.6990 0.1811 0.8062 0.048 Uiso 1 1 calc R . .
C3 C 0.6947(3) 0.2775(5) 0.7291(3) 0.0368(13) Uani 1 1 d . . .
H3A H 0.7353 0.3106 0.7716 0.044 Uiso 1 1 calc R . .
H3B H 0.6552 0.3224 0.6983 0.044 Uiso 1 1 calc R . .
C4 C 0.6023(3) 0.2554(4) 0.7858(4) 0.0387(16) Uani 1 1 d . . .
C5 C 0.4693(4) 0.3241(4) 0.7297(4) 0.0413(16) Uani 1 1 d . . .
C6 C 0.4023(4) 0.3257(5) 0.6626(5) 0.0503(18) Uani 1 1 d . . .
H6 H 0.4003 0.2933 0.6205 0.060 Uiso 1 1 calc R . .
C7 C 0.3389(4) 0.3737(5) 0.6567(5) 0.055(2) Uani 1 1 d . . .
H7 H 0.2933 0.3740 0.6105 0.066 Uiso 1 1 calc R . .
C8 C 0.3402(4) 0.4212(4) 0.7163(5) 0.0439(17) Uani 1 1 d . . .
C9 C 0.4063(4) 0.4201(5) 0.7832(5) 0.0457(17) Uani 1 1 d . . .
H9 H 0.4073 0.4527 0.8248 0.055 Uiso 1 1 calc R . .
C10 C 0.4720(4) 0.3718(4) 0.7910(4) 0.0426(16) Uani 1 1 d . . .
H10 H 0.5175 0.3717 0.8373 0.051 Uiso 1 1 calc R . .
C11 C 0.1534(4) 0.5216(5) 0.6526(5) 0.052(2) Uani 1 1 d . . .
C12 C 0.0792(4) 0.4911(7) 0.6099(5) 0.063(2) Uani 1 1 d . . .
H12 H 0.0696 0.4318 0.5889 0.075 Uiso 1 1 calc R . .
C13 C 0.0192(5) 0.5498(9) 0.5988(6) 0.081(3) Uani 1 1 d . . .
H13 H -0.0325 0.5299 0.5700 0.098 Uiso 1 1 calc R . .
C14 C 0.0318(6) 0.6347(8) 0.6278(6) 0.082(3) Uani 1 1 d . . .
H14 H -0.0106 0.6737 0.6190 0.099 Uiso 1 1 calc R . .
C15 C 0.1055(6) 0.6640(7) 0.6694(7) 0.083(3) Uani 1 1 d . . .
H15 H 0.1147 0.7236 0.6898 0.100 Uiso 1 1 calc R . .
C16 C 0.1673(5) 0.6068(6) 0.6822(6) 0.066(3) Uani 1 1 d . . .
H16 H 0.2188 0.6270 0.7113 0.079 Uiso 1 1 calc R . .
C17 C 0.5365(3) 0.1356(4) 0.3780(4) 0.0362(15) Uani 1 1 d . . .
C18 C 0.5079(4) 0.1479(5) 0.3005(4) 0.0452(17) Uani 1 1 d . . .
H18 H 0.4815 0.2023 0.2775 0.054 Uiso 1 1 calc R . .
C19 C 0.5185(4) 0.0801(5) 0.2580(5) 0.0506(18) Uani 1 1 d . . .
H19 H 0.4994 0.0889 0.2055 0.061 Uiso 1 1 calc R . .
C20 C 0.5558(4) 0.0002(5) 0.2893(5) 0.053(2) Uani 1 1 d . . .
H20 H 0.5623 -0.0456 0.2589 0.064 Uiso 1 1 calc R . .
C21 C 0.5834(4) -0.0120(5) 0.3649(5) 0.0477(18) Uani 1 1 d . . .
H21 H 0.6091 -0.0670 0.3871 0.057 Uiso 1 1 calc R . .
C22 C 0.5744(3) 0.0553(4) 0.4100(4) 0.0406(16) Uani 1 1 d . . .
H22 H 0.5942 0.0460 0.4625 0.049 Uiso 1 1 calc R . .
C23 C 0.4324(3) 0.1735(4) 0.4407(4) 0.0344(14) Uani 1 1 d . . .
C24 C 0.4013(4) 0.0886(4) 0.4126(4) 0.0421(16) Uani 1 1 d . . .
H24 H 0.4284 0.0485 0.3951 0.051 Uiso 1 1 calc R . .
C25 C 0.3307(4) 0.0619(4) 0.4099(4) 0.0442(17) Uani 1 1 d . . .
H25 H 0.3098 0.0039 0.3907 0.053 Uiso 1 1 calc R . .
C26 C 0.2912(4) 0.1200(5) 0.4352(5) 0.0481(18) Uani 1 1 d . . .
H26 H 0.2428 0.1022 0.4328 0.058 Uiso 1 1 calc R . .
C27 C 0.3221(4) 0.2046(5) 0.4644(5) 0.0472(18) Uani 1 1 d . . .
H27 H 0.2952 0.2439 0.4827 0.057 Uiso 1 1 calc R . .
C28 C 0.3916(3) 0.2315(4) 0.4666(4) 0.0409(16) Uani 1 1 d . . .
H28 H 0.4120 0.2897 0.4858 0.049 Uiso 1 1 calc R . .
C29 C 0.4904(3) 0.3240(4) 0.3973(4) 0.0378(15) Uani 1 1 d . . .
C30 C 0.4236(4) 0.3323(5) 0.3282(4) 0.0435(16) Uani 1 1 d . . .
H30 H 0.3955 0.2797 0.3033 0.052 Uiso 1 1 calc R . .
C31 C 0.3992(4) 0.4176(5) 0.2970(5) 0.055(2) Uani 1 1 d . . .
H31 H 0.3541 0.4232 0.2508 0.065 Uiso 1 1 calc R . .
C32 C 0.4400(4) 0.4944(5) 0.3326(5) 0.059(2) Uani 1 1 d . . .
H32 H 0.4241 0.5522 0.3096 0.070 Uiso 1 1 calc R . .
C33 C 0.5039(4) 0.4876(5) 0.4014(5) 0.057(2) Uani 1 1 d . . .
H33 H 0.5304 0.5407 0.4271 0.068 Uiso 1 1 calc R . .
C34 C 0.5290(4) 0.4019(4) 0.4328(5) 0.0481(19) Uani 1 1 d . . .
H34 H 0.5736 0.3972 0.4796 0.058 Uiso 1 1 calc R . .
C35 C 0.8058(3) 0.2097(4) 0.5586(4) 0.0368(14) Uani 1 1 d . . .
C36 C 0.8787(4) 0.2525(5) 0.5873(5) 0.060(2) Uani 1 1 d . . .
H36 H 0.8822 0.3163 0.5822 0.072 Uiso 1 1 calc R . .
C37 C 0.9457(4) 0.2005(6) 0.6234(6) 0.065(2) Uani 1 1 d . . .
H37 H 0.9947 0.2297 0.6437 0.078 Uiso 1 1 calc R . .
C38 C 0.9420(4) 0.1087(5) 0.6299(6) 0.064(3) Uani 1 1 d . . .
H38 H 0.9882 0.0742 0.6538 0.077 Uiso 1 1 calc R . .
C39 C 0.8714(4) 0.0659(5) 0.6019(5) 0.055(2) Uani 1 1 d . . .
H39 H 0.8691 0.0017 0.6053 0.067 Uiso 1 1 calc R . .
C40 C 0.8033(4) 0.1157(5) 0.5687(4) 0.0449(17) Uani 1 1 d . . .
H40 H 0.7548 0.0860 0.5528 0.054 Uiso 1 1 calc R . .
C41 C 0.7413(3) 0.3910(4) 0.5324(4) 0.0375(15) Uani 1 1 d . . .
C42 C 0.7202(4) 0.4386(4) 0.5803(4) 0.0437(17) Uani 1 1 d . . .
H42 H 0.6906 0.4091 0.6015 0.052 Uiso 1 1 calc R . .
C43 C 0.7417(4) 0.5296(5) 0.5984(5) 0.0497(18) Uani 1 1 d . . .
H43 H 0.7281 0.5614 0.6324 0.060 Uiso 1 1 calc R . .
C44 C 0.7839(4) 0.5728(5) 0.5650(5) 0.053(2) Uani 1 1 d . . .
H44 H 0.7984 0.6347 0.5757 0.064 Uiso 1 1 calc R . .
C45 C 0.8038(4) 0.5257(5) 0.5177(4) 0.0442(17) Uani 1 1 d . . .
H45 H 0.8333 0.5551 0.4964 0.053 Uiso 1 1 calc R . .
C46 C 0.7825(4) 0.4362(4) 0.4995(4) 0.0424(16) Uani 1 1 d . . .
H46 H 0.7957 0.4054 0.4647 0.051 Uiso 1 1 calc R . .
C47 C 0.6940(3) 0.2609(4) 0.4144(4) 0.0395(16) Uani 1 1 d . . .
C48 C 0.6530(3) 0.3275(5) 0.3607(4) 0.0398(15) Uani 1 1 d . . .
H48 H 0.6350 0.3803 0.3756 0.048 Uiso 1 1 calc R . .
C49 C 0.6386(4) 0.3169(5) 0.2873(4) 0.0491(18) Uani 1 1 d . . .
H49 H 0.6118 0.3634 0.2523 0.059 Uiso 1 1 calc R . .
C50 C 0.6618(4) 0.2414(6) 0.2635(5) 0.059(2) Uani 1 1 d . . .
H50 H 0.6500 0.2351 0.2120 0.071 Uiso 1 1 calc R . .
C51 C 0.7021(4) 0.1746(6) 0.3130(5) 0.0537(19) Uani 1 1 d . . .
H51 H 0.7188 0.1221 0.2964 0.064 Uiso 1 1 calc R . .
C52 C 0.7182(4) 0.1845(5) 0.3880(5) 0.0464(17) Uani 1 1 d . . .
H52 H 0.7464 0.1381 0.4225 0.056 Uiso 1 1 calc R . .
C53 C 0.0873(10) 0.1907(13) 0.5283(10) 0.138(6) Uani 1 1 d . . .
H53 H 0.0456 0.2314 0.5025 0.165 Uiso 1 1 calc R . .
C54 C 0.0731(9) 0.1006(14) 0.5248(11) 0.144(6) Uani 1 1 d . . .
H54 H 0.0218 0.0781 0.4992 0.173 Uiso 1 1 calc R . .
C55 C 0.1342(9) 0.0424(9) 0.5588(9) 0.102(4) Uani 1 1 d . . .
H55 H 0.1259 -0.0213 0.5528 0.122 Uiso 1 1 calc R . .
C56 C 0.2064(7) 0.0747(8) 0.6008(8) 0.101(4) Uani 1 1 d . . .
H56 H 0.2479 0.0344 0.6278 0.121 Uiso 1 1 calc R . .
C57 C 0.2184(7) 0.1651(8) 0.6035(8) 0.096(4) Uani 1 1 d . . .
H57 H 0.2693 0.1881 0.6313 0.115 Uiso 1 1 calc R . .
C58 C 0.1590(9) 0.2243(9) 0.5673(8) 0.101(4) Uani 1 1 d . . .
H58 H 0.1680 0.2879 0.5696 0.121 Uiso 1 1 calc R . .
N1 N 0.5318(3) 0.2757(5) 0.7287(4) 0.0469(14) Uani 1 1 d . . .
H1 H 0.524(4) 0.265(5) 0.683(5) 0.06(3) Uiso 1 1 d . . .
N2 N 0.2780(3) 0.4767(4) 0.7146(4) 0.0488(16) Uani 1 1 d . . .
N3 N 0.2138(3) 0.4593(4) 0.6586(4) 0.0549(17) Uani 1 1 d . . .
O O 0.6203(3) 0.2758(4) 0.8515(3) 0.0560(13) Uani 1 1 d . . .
P1 P 0.52230(8) 0.21390(12) 0.44129(9) 0.0346(4) Uani 1 1 d . . .
P2 P 0.71526(8) 0.27138(11) 0.51222(9) 0.0347(3) Uani 1 1 d . . .
S1 S 0.55445(8) 0.15747(11) 0.60860(10) 0.0382(4) Uani 1 1 d . . .
S2 S 0.73771(8) 0.22918(13) 0.67288(10) 0.0410(4) Uani 1 1 d . . .
Pt Pt 0.629594(14) 0.219517(16) 0.554638(16) 0.03257(8) 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'
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'
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
_geom_angle_publ_flag
C2 C1 S1 117.4(4) . . ?
C2 C1 H1A 107.9 . . ?
S1 C1 H1A 107.9 . . ?
C2 C1 H1B 107.9 . . ?
S1 C1 H1B 107.9 . . ?
H1A C1 H1B 107.2 . . ?
C4 C2 C1 114.6(5) . . ?
C4 C2 C3 110.5(5) . . ?
C1 C2 C3 111.6(6) . . ?
C4 C2 H2 106.5 . . ?
C1 C2 H2 106.5 . . ?
C3 C2 H2 106.5 . . ?
C2 C3 S2 114.8(5) . . ?
C2 C3 H3A 108.6 . . ?
S2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
S2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
O C4 N1 122.6(6) . . ?
O C4 C2 123.6(6) . . ?
N1 C4 C2 113.7(7) . . ?
C10 C5 C6 119.6(6) . . ?
C10 C5 N1 124.6(6) . . ?
C6 C5 N1 115.7(7) . . ?
C7 C6 C5 120.4(7) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C6 121.0(7) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 119.1(6) . . ?
C7 C8 N2 125.0(7) . . ?
C9 C8 N2 115.8(7) . . ?
C8 C9 C10 121.3(7) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C5 C10 C9 118.5(6) . . ?
C5 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C16 C11 C12 121.4(7) . . ?
C16 C11 N3 123.5(7) . . ?
C12 C11 N3 115.0(8) . . ?
C13 C12 C11 117.5(9) . . ?
C13 C12 H12 121.2 . . ?
C11 C12 H12 121.2 . . ?
C14 C13 C12 122.0(9) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 119.7(9) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 120.0(10) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 119.4(8) . . ?
C11 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C22 C17 C18 119.1(6) . . ?
C22 C17 P1 115.6(5) . . ?
C18 C17 P1 125.1(5) . . ?
C19 C18 C17 119.2(7) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C20 C19 C18 122.0(8) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C21 C20 C19 118.8(7) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 121.0(7) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C17 C22 C21 119.9(7) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C28 118.8(6) . . ?
C24 C23 P1 122.3(5) . . ?
C28 C23 P1 118.9(4) . . ?
C23 C24 C25 120.5(6) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 119.9(6) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 120.3(6) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 120.0(7) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C23 120.5(6) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
C34 C29 C30 118.6(6) . . ?
C34 C29 P1 120.3(5) . . ?
C30 C29 P1 121.0(5) . . ?
C31 C30 C29 119.8(7) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C30 120.6(7) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C33 C32 C31 120.3(7) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 119.4(7) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C29 C34 C33 121.3(7) . . ?
C29 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C40 C35 C36 118.3(6) . . ?
C40 C35 P2 118.6(5) . . ?
C36 C35 P2 123.0(5) . . ?
C37 C36 C35 119.5(7) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C38 C37 C36 121.2(7) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C37 C38 C39 119.9(7) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C40 120.6(7) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C39 C40 C35 120.2(6) . . ?
C39 C40 H40 119.9 . . ?
C35 C40 H40 119.9 . . ?
C42 C41 C46 118.8(6) . . ?
C42 C41 P2 120.3(5) . . ?
C46 C41 P2 120.9(5) . . ?
C41 C42 C43 121.2(7) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C42 C43 C44 118.5(7) . . ?
C42 C43 H43 120.7 . . ?
C44 C43 H43 120.7 . . ?
C45 C44 C43 119.8(7) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 121.9(7) . . ?
C44 C45 H45 119.0 . . ?
C46 C45 H45 119.0 . . ?
C45 C46 C41 119.7(7) . . ?
C45 C46 H46 120.2 . . ?
C41 C46 H46 120.2 . . ?
C52 C47 C48 116.3(7) . . ?
C52 C47 P2 121.0(5) . . ?
C48 C47 P2 122.7(5) . . ?
C49 C48 C47 120.7(7) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.6 . . ?
C50 C49 C48 121.4(8) . . ?
C50 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C49 C50 C51 120.5(8) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C50 C51 C52 119.0(7) . . ?
C50 C51 H51 120.5 . . ?
C52 C51 H51 120.5 . . ?
C51 C52 C47 122.1(7) . . ?
C51 C52 H52 119.0 . . ?
C47 C52 H52 119.0 . . ?
C58 C53 C54 121.6(15) . . ?
C58 C53 H53 119.2 . . ?
C54 C53 H53 119.2 . . ?
C53 C54 C55 118.7(15) . . ?
C53 C54 H54 120.7 . . ?
C55 C54 H54 120.7 . . ?
C56 C55 C54 120.6(13) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C57 C56 C55 118.9(12) . . ?
C57 C56 H56 120.6 . . ?
C55 C56 H56 120.6 . . ?
C56 C57 C58 121.4(12) . . ?
C56 C57 H57 119.3 . . ?
C58 C57 H57 119.3 . . ?
C53 C58 C57 118.6(13) . . ?
C53 C58 H58 120.7 . . ?
C57 C58 H58 120.7 . . ?
C4 N1 C5 130.0(7) . . ?
C4 N1 H1 119(5) . . ?
C5 N1 H1 111(5) . . ?
N3 N2 C8 112.6(6) . . ?
N2 N3 C11 112.3(7) . . ?
C29 P1 C17 110.8(3) . . ?
C29 P1 C23 99.7(3) . . ?
C17 P1 C23 102.9(3) . . ?
C29 P1 Pt 114.1(2) . . ?
C17 P1 Pt 111.0(2) . . ?
C23 P1 Pt 117.3(2) . . ?
C47 P2 C35 102.3(3) . . ?
C47 P2 C41 103.2(3) . . ?
C35 P2 C41 105.1(3) . . ?
C47 P2 Pt 120.68(19) . . ?
C35 P2 Pt 109.5(2) . . ?
C41 P2 Pt 114.4(2) . . ?
C1 S1 Pt 107.4(2) . . ?
C3 S2 Pt 101.34(19) . . ?
P1 Pt P2 97.65(6) . . ?
P1 Pt S1 88.01(6) . . ?
P2 Pt S1 173.30(6) . . ?
P1 Pt S2 177.90(6) . . ?
P2 Pt S2 83.38(6) . . ?
S1 Pt S2 91.08(6) . . ?
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
C1 C2 1.541(10) . ?
C1 S1 1.823(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C4 1.517(9) . ?
C2 C3 1.545(9) . ?
C2 H2 1.0000 . ?
C3 S2 1.805(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O 1.232(9) . ?
C4 N1 1.364(9) . ?
C5 C10 1.388(10) . ?
C5 C6 1.389(10) . ?
C5 N1 1.406(8) . ?
C6 C7 1.371(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.367(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.376(10) . ?
C8 N2 1.438(8) . ?
C9 C10 1.399(9) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.361(12) . ?
C11 C12 1.376(11) . ?
C11 N3 1.445(9) . ?
C12 C13 1.381(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.352(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.360(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(11) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.388(9) . ?
C17 C18 1.400(10) . ?
C17 P1 1.814(7) . ?
C18 C19 1.381(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.369(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.397(10) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.392(9) . ?
C23 C28 1.403(9) . ?
C23 P1 1.826(6) . ?
C24 C25 1.394(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(9) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.381(9) . ?
C29 C30 1.412(9) . ?
C29 P1 1.815(7) . ?
C30 C31 1.387(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(11) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.395(10) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.402(9) . ?
C35 C36 1.409(9) . ?
C35 P2 1.816(6) . ?
C36 C37 1.395(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.363(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.374(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.389(9) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.382(10) . ?
C41 C46 1.400(10) . ?
C41 P2 1.826(6) . ?
C42 C43 1.400(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.408(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.352(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.380(9) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.404(9) . ?
C47 C48 1.407(9) . ?
C47 P2 1.810(8) . ?
C48 C49 1.370(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.359(11) . ?
C49 H49 0.9500 . ?
C50 C51 1.365(12) . ?
C50 H50 0.9500 . ?
C51 C52 1.391(11) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C58 1.34(2) . ?
C53 C54 1.35(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.369(19) . ?
C54 H54 0.9500 . ?
C55 C56 1.353(16) . ?
C55 H55 0.9500 . ?
C56 C57 1.347(14) . ?
C56 H56 0.9500 . ?
C57 C58 1.364(15) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
N1 H1 0.87(9) . ?
N2 N3 1.273(9) . ?
P1 Pt 2.2904(16) . ?
P2 Pt 2.2909(16) . ?
S1 Pt 2.3355(17) . ?
S2 Pt 2.3585(16) . ?
