#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:40:15 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178958 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/87/4118754.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_4118754
loop_
_publ_author_name
'Charles W. Machan'
'Mario Adelhardt'
'Amy A. Sarjeant'
'Charlotte L. Stern'
'Jörg Sutter'
'Karsten Meyer'
'Chad A. Mirkin'
_publ_section_title
;
 One-Pot Synthesis of an Fe(II) Bis-Terpyridine Complex with
 Allosterically Regulated Electronic Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16921
_journal_page_last               16924
_journal_paper_doi               10.1021/ja3045019
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C44 H41 Cl N3 P2 Pt S2, (C H2 Cl2), Cl'
_chemical_formula_sum            'C45 H43 Cl4 N3 P2 Pt S2'
_chemical_formula_weight         1088.77
_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                90.00
_cell_angle_beta                 104.070(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.1432(10)
_cell_length_b                   12.9117(6)
_cell_length_c                   18.0593(9)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.94
_cell_measurement_theta_min      2.32
_cell_volume                     4329.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            60262
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         1.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.695
_exptl_absorpt_correction_T_max  0.9165
_exptl_absorpt_correction_T_min  0.4561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       plate
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         6.745
_refine_diff_density_min         -4.927
_refine_diff_density_rms         0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         12583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0898P)²+33.3355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1856
_reflns_number_gt                9138
_reflns_number_total             12583
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3045019_si_002_4.cif
_cod_data_source_block           n1070
_cod_database_code               4118754
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
Pt1 Pt 0.697843(14) 0.51809(2) 0.228992(14) 0.01339(9) Uani 1 1 d . . .
Cl1 Cl 0.74831(10) 0.52051(15) 0.36119(9) 0.0219(4) Uani 1 1 d . . .
Cl2 Cl 0.49428(11) 0.64691(15) 0.24286(10) 0.0242(4) Uani 1 1 d . . .
Cl3A Cl 0.9415(6) 0.1631(9) 0.6484(6) 0.1198(19) Uani 0.566(6) 1 d P A 1
Cl4A Cl 1.0572(5) 0.0615(9) 0.5919(6) 0.1198(19) Uani 0.566(6) 1 d P A 1
Cl3B Cl 0.9865(8) 0.1516(12) 0.6350(8) 0.1198(19) Uani 0.434(6) 1 d P A 2
Cl4B Cl 1.0119(8) 0.0316(12) 0.5346(9) 0.1198(19) Uani 0.434(6) 1 d P . 2
S1 S 0.63531(10) 0.36909(14) 0.25107(9) 0.0163(3) Uani 1 1 d . . .
S2 S 0.97549(11) 0.49224(17) 0.32496(12) 0.0249(4) Uani 1 1 d . . .
P1 P 0.63382(10) 0.50834(14) 0.10758(10) 0.0131(3) Uani 1 1 d . . .
P4 P 0.77008(10) 0.65529(14) 0.21916(10) 0.0151(3) Uani 1 1 d . . .
N1 N 1.1531(4) 0.6653(5) 0.2494(3) 0.0213(13) Uani 1 1 d . . .
N2 N 1.0044(4) 0.7397(6) 0.0950(4) 0.0285(15) Uani 1 1 d . . .
N3 N 1.2527(4) 0.5447(5) 0.4235(4) 0.0218(13) Uani 1 1 d . . .
C1 C 0.5697(4) 0.3459(6) 0.1606(4) 0.0183(14) Uani 1 1 d . . .
H1A H 0.5900 0.2963 0.1296 0.022 Uiso 1 1 calc R . .
H1B H 0.5257 0.3147 0.1707 0.022 Uiso 1 1 calc R . .
C2 C 0.5503(4) 0.4466(6) 0.1164(4) 0.0147(13) Uani 1 1 d . . .
H2A H 0.5239 0.4930 0.1439 0.018 Uiso 1 1 calc R . .
H2B H 0.5191 0.4321 0.0652 0.018 Uiso 1 1 calc R . .
C3 C 0.5772(4) 0.4094(6) 0.3109(4) 0.0208(15) Uani 1 1 d . . .
H3A H 0.5537 0.4747 0.2917 0.031 Uiso 1 1 calc R . .
H3B H 0.6059 0.4191 0.3633 0.031 Uiso 1 1 calc R . .
H3C H 0.5406 0.3561 0.3103 0.031 Uiso 1 1 calc R . .
C4 C 0.6056(4) 0.6248(5) 0.0528(4) 0.0133(12) Uani 1 1 d . . .
C5 C 0.5584(4) 0.6905(6) 0.0778(4) 0.0196(15) Uani 1 1 d . . .
H5 H 0.5436 0.6747 0.1231 0.024 Uiso 1 1 calc R . .
C6 C 0.5329(4) 0.7796(6) 0.0364(4) 0.0239(16) Uani 1 1 d . . .
H6 H 0.4998 0.8235 0.0528 0.029 Uiso 1 1 calc R . .
C7 C 0.5559(4) 0.8044(6) -0.0290(4) 0.0197(15) Uani 1 1 d . . .
H7 H 0.5390 0.8655 -0.0569 0.024 Uiso 1 1 calc R . .
C8 C 0.6032(4) 0.7394(6) -0.0529(4) 0.0166(14) Uani 1 1 d . . .
H8 H 0.6186 0.7562 -0.0976 0.020 Uiso 1 1 calc R . .
C9 C 0.6287(4) 0.6497(5) -0.0127(4) 0.0148(13) Uani 1 1 d . . .
H9 H 0.6616 0.6058 -0.0296 0.018 Uiso 1 1 calc R . .
C10 C 0.6682(4) 0.4185(5) 0.0477(4) 0.0149(13) Uani 1 1 d . . .
C11 C 0.6281(4) 0.3987(5) -0.0260(4) 0.0173(14) Uani 1 1 d . . .
H11 H 0.5846 0.4353 -0.0459 0.021 Uiso 1 1 calc R . .
C12 C 0.6520(4) 0.3246(6) -0.0709(4) 0.0217(15) Uani 1 1 d . . .
H12 H 0.6246 0.3116 -0.1215 0.026 Uiso 1 1 calc R . .
C13 C 0.7146(4) 0.2708(6) -0.0425(4) 0.0213(15) Uani 1 1 d . . .
H13 H 0.7299 0.2195 -0.0728 0.026 Uiso 1 1 calc R . .
C14 C 0.7555(4) 0.2915(6) 0.0308(4) 0.0206(15) Uani 1 1 d . . .
H14 H 0.7998 0.2562 0.0498 0.025 Uiso 1 1 calc R . .
C15 C 0.7317(4) 0.3641(5) 0.0767(4) 0.0153(13) Uani 1 1 d . . .
H15 H 0.7588 0.3762 0.1274 0.018 Uiso 1 1 calc R . .
C16 C 0.7413(4) 0.7732(6) 0.2579(4) 0.0176(14) Uani 1 1 d . . .
C17 C 0.6696(5) 0.7831(6) 0.2602(4) 0.0261(17) Uani 1 1 d . . .
H17 H 0.6366 0.7282 0.2430 0.031 Uiso 1 1 calc R . .
C18 C 0.6466(5) 0.8743(7) 0.2880(5) 0.031(2) Uani 1 1 d . . .
H18 H 0.5975 0.8823 0.2889 0.038 Uiso 1 1 calc R . .
C19 C 0.6953(6) 0.9532(7) 0.3143(5) 0.038(2) Uani 1 1 d . . .
H19 H 0.6794 1.0150 0.3338 0.046 Uiso 1 1 calc R . .
C20 C 0.7657(6) 0.9433(7) 0.3126(4) 0.032(2) Uani 1 1 d . . .
H20 H 0.7986 0.9978 0.3312 0.038 Uiso 1 1 calc R . .
C21 C 0.7899(5) 0.8536(6) 0.2838(4) 0.0239(16) Uani 1 1 d . . .
H21 H 0.8388 0.8473 0.2818 0.029 Uiso 1 1 calc R . .
C22 C 0.7825(4) 0.6881(6) 0.1256(4) 0.0170(14) Uani 1 1 d . . .
C23 C 0.8009(4) 0.6109(6) 0.0809(4) 0.0181(14) Uani 1 1 d . . .
H23 H 0.8062 0.5419 0.0997 0.022 Uiso 1 1 calc R . .
C24 C 0.8119(4) 0.6318(6) 0.0092(4) 0.0217(15) Uani 1 1 d . . .
H24 H 0.8250 0.5778 -0.0204 0.026 Uiso 1 1 calc R . .
C25 C 0.8035(4) 0.7323(6) -0.0187(4) 0.0230(16) Uani 1 1 d . . .
H25 H 0.8100 0.7473 -0.0682 0.028 Uiso 1 1 calc R . .
C26 C 0.7857(5) 0.8108(6) 0.0260(4) 0.0246(17) Uani 1 1 d . . .
H26 H 0.7807 0.8799 0.0073 0.029 Uiso 1 1 calc R . .
C27 C 0.7752(4) 0.7890(6) 0.0978(4) 0.0189(14) Uani 1 1 d . . .
H27 H 0.7630 0.8431 0.1280 0.023 Uiso 1 1 calc R . .
C28 C 0.8619(4) 0.6310(6) 0.2757(4) 0.0204(15) Uani 1 1 d . . .
H28A H 0.8940 0.6855 0.2641 0.024 Uiso 1 1 calc R . .
H28B H 0.8625 0.6365 0.3305 0.024 Uiso 1 1 calc R . .
C29 C 0.8912(5) 0.5277(7) 0.2617(4) 0.0261(17) Uani 1 1 d . . .
H29A H 0.8972 0.5266 0.2087 0.031 Uiso 1 1 calc R . .
H29B H 0.8551 0.4743 0.2653 0.031 Uiso 1 1 calc R . .
C30 C 1.0399(4) 0.5644(6) 0.2928(4) 0.0198(14) Uani 1 1 d . . .
C31 C 1.0273(4) 0.6245(6) 0.2276(4) 0.0215(15) Uani 1 1 d . . .
H31 H 0.9799 0.6315 0.1963 0.026 Uiso 1 1 calc R . .
C32 C 1.0843(4) 0.6743(6) 0.2083(4) 0.0194(14) Uani 1 1 d . . .
C33 C 1.0718(5) 0.7390(6) 0.1381(4) 0.0240(16) Uani 1 1 d . . .
C34 C 1.1279(4) 0.7937(7) 0.1188(4) 0.0234(16) Uani 1 1 d . . .
H34 H 1.1753 0.7907 0.1505 0.028 Uiso 1 1 calc R . .
C35 C 1.1130(5) 0.8522(7) 0.0529(5) 0.0263(17) Uani 1 1 d . . .
H35 H 1.1500 0.8903 0.0384 0.032 Uiso 1 1 calc R . .
C36 C 1.0437(5) 0.8541(7) 0.0088(5) 0.0300(19) Uani 1 1 d . . .
H36 H 1.0320 0.8934 -0.0371 0.036 Uiso 1 1 calc R . .
C37 C 0.9918(5) 0.7988(7) 0.0316(5) 0.0286(18) Uani 1 1 d . . .
H37 H 0.9439 0.8021 0.0009 0.034 Uiso 1 1 calc R . .
C38 C 1.1108(4) 0.5540(6) 0.3358(4) 0.0211(15) Uani 1 1 d . . .
H38 H 1.1213 0.5124 0.3805 0.025 Uiso 1 1 calc R . .
C39 C 1.1653(4) 0.6048(6) 0.3129(4) 0.0192(14) Uani 1 1 d . . .
C40 C 1.2417(4) 0.5907(6) 0.3546(4) 0.0199(14) Uani 1 1 d . . .
C41 C 1.2971(4) 0.6198(6) 0.3228(4) 0.0201(15) Uani 1 1 d . . .
H41 H 1.2875 0.6562 0.2756 0.024 Uiso 1 1 calc R . .
C42 C 1.3679(4) 0.5949(6) 0.3608(5) 0.0250(16) Uani 1 1 d . . .
H42 H 1.4070 0.6080 0.3382 0.030 Uiso 1 1 calc R . .
C43 C 1.3793(4) 0.5498(7) 0.4338(5) 0.0232(16) Uani 1 1 d . . .
H43 H 1.4266 0.5363 0.4635 0.028 Uiso 1 1 calc R . .
C44 C 1.3210(4) 0.5261(6) 0.4607(5) 0.0249(16) Uani 1 1 d . . .
H44 H 1.3292 0.4942 0.5095 0.030 Uiso 1 1 calc R . .
C45 C 0.9543(5) 0.0839(8) 0.5670(6) 0.037(2) Uani 1 1 d . . .
H45A H 0.9381 0.1217 0.5181 0.045 Uiso 1 1 calc R A 1
H45B H 0.9279 0.0175 0.5636 0.045 Uiso 1 1 calc R A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
Cl Cl 0.1484 0.1585 '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
P1 Pt1 P4 99.51(6) .
P1 Pt1 Cl1 171.08(6) .
P4 Pt1 Cl1 87.79(6) .
P1 Pt1 S1 86.56(6) .
P4 Pt1 S1 172.92(6) .
Cl1 Pt1 S1 86.50(6) .
Cl4B Cl4B C45 118.0(15) 3_756
C3 S1 C1 101.1(3) .
C3 S1 Pt1 106.2(3) .
C1 S1 Pt1 104.5(2) .
C30 S2 C29 104.4(4) .
C4 P1 C10 108.0(3) .
C4 P1 C2 105.0(3) .
C10 P1 C2 103.0(3) .
C4 P1 Pt1 120.5(2) .
C10 P1 Pt1 115.3(2) .
C2 P1 Pt1 102.8(2) .
C22 P4 C16 106.5(3) .
C22 P4 C28 103.5(3) .
C16 P4 C28 105.6(3) .
C22 P4 Pt1 118.2(2) .
C16 P4 Pt1 112.0(2) .
C28 P4 Pt1 110.0(3) .
C32 N1 C39 117.3(6) .
C33 N2 C37 116.5(7) .
C44 N3 C40 117.1(7) .
C2 C1 S1 110.8(5) .
C2 C1 H1A 109.5 .
S1 C1 H1A 109.5 .
C2 C1 H1B 109.5 .
S1 C1 H1B 109.5 .
H1A C1 H1B 108.1 .
C1 C2 P1 108.1(5) .
C1 C2 H2A 110.1 .
P1 C2 H2A 110.1 .
C1 C2 H2B 110.1 .
P1 C2 H2B 110.1 .
H2A C2 H2B 108.4 .
S1 C3 H3A 109.5 .
S1 C3 H3B 109.5 .
H3A C3 H3B 109.5 .
S1 C3 H3C 109.5 .
H3A C3 H3C 109.5 .
H3B C3 H3C 109.5 .
C5 C4 C9 119.9(6) .
C5 C4 P1 117.4(5) .
C9 C4 P1 122.7(5) .
C4 C5 C6 119.9(6) .
C4 C5 H5 120.0 .
C6 C5 H5 120.0 .
C7 C6 C5 120.2(7) .
C7 C6 H6 119.9 .
C5 C6 H6 119.9 .
C8 C7 C6 119.4(7) .
C8 C7 H7 120.3 .
C6 C7 H7 120.3 .
C7 C8 C9 121.2(6) .
C7 C8 H8 119.4 .
C9 C8 H8 119.4 .
C8 C9 C4 119.3(6) .
C8 C9 H9 120.3 .
C4 C9 H9 120.3 .
C11 C10 C15 119.7(6) .
C11 C10 P1 119.6(5) .
C15 C10 P1 120.6(5) .
C10 C11 C12 120.0(7) .
C10 C11 H11 120.0 .
C12 C11 H11 120.0 .
C13 C12 C11 120.4(7) .
C13 C12 H12 119.8 .
C11 C12 H12 119.8 .
C12 C13 C14 119.9(7) .
C12 C13 H13 120.1 .
C14 C13 H13 120.1 .
C13 C14 C15 120.2(7) .
C13 C14 H14 119.9 .
C15 C14 H14 119.9 .
C10 C15 C14 119.7(6) .
C10 C15 H15 120.1 .
C14 C15 H15 120.1 .
C17 C16 C21 120.2(7) .
C17 C16 P4 118.9(6) .
C21 C16 P4 120.9(6) .
C16 C17 C18 119.4(8) .
C16 C17 H17 120.3 .
C18 C17 H17 120.3 .
C19 C18 C17 120.0(9) .
C19 C18 H18 120.0 .
C17 C18 H18 120.0 .
C20 C19 C18 120.7(8) .
C20 C19 H19 119.7 .
C18 C19 H19 119.7 .
C19 C20 C21 120.5(9) .
C19 C20 H20 119.8 .
C21 C20 H20 119.8 .
C20 C21 C16 119.2(8) .
C20 C21 H21 120.4 .
C16 C21 H21 120.4 .
C23 C22 C27 118.8(6) .
C23 C22 P4 119.1(6) .
C27 C22 P4 122.1(5) .
C22 C23 C24 121.5(7) .
C22 C23 H23 119.2 .
C24 C23 H23 119.2 .
C23 C24 C25 119.5(7) .
C23 C24 H24 120.3 .
C25 C24 H24 120.3 .
C24 C25 C26 119.5(7) .
C24 C25 H25 120.2 .
C26 C25 H25 120.2 .
C27 C26 C25 120.5(7) .
C27 C26 H26 119.8 .
C25 C26 H26 119.8 .
C26 C27 C22 120.2(7) .
C26 C27 H27 119.9 .
C22 C27 H27 119.9 .
C29 C28 P4 114.1(5) .
C29 C28 H28A 108.7 .
P4 C28 H28A 108.7 .
C29 C28 H28B 108.7 .
P4 C28 H28B 108.7 .
H28A C28 H28B 107.6 .
C28 C29 S2 115.9(6) .
C28 C29 H29A 108.3 .
S2 C29 H29A 108.3 .
C28 C29 H29B 108.3 .
S2 C29 H29B 108.3 .
H29A C29 H29B 107.4 .
C31 C30 C38 118.2(7) .
C31 C30 S2 126.2(6) .
C38 C30 S2 115.5(6) .
C32 C31 C30 119.5(7) .
C32 C31 H31 120.3 .
C30 C31 H31 120.3 .
N1 C32 C31 123.1(7) .
N1 C32 C33 116.7(7) .
C31 C32 C33 120.2(7) .
N2 C33 C34 122.9(7) .
N2 C33 C32 115.6(7) .
C34 C33 C32 121.5(7) .
C35 C34 C33 118.8(7) .
C35 C34 H34 120.6 .
C33 C34 H34 120.6 .
C36 C35 C34 118.6(8) .
C36 C35 H35 120.7 .
C34 C35 H35 120.7 .
C37 C36 C35 119.1(8) .
C37 C36 H36 120.5 .
C35 C36 H36 120.5 .
N2 C37 C36 124.0(8) .
N2 C37 H37 118.0 .
C36 C37 H37 118.0 .
C39 C38 C30 119.4(7) .
C39 C38 H38 120.3 .
C30 C38 H38 120.3 .
N1 C39 C38 122.5(7) .
N1 C39 C40 116.5(6) .
C38 C39 C40 120.9(7) .
N3 C40 C41 122.9(7) .
N3 C40 C39 115.8(6) .
C41 C40 C39 121.2(7) .
C40 C41 C42 119.0(7) .
C40 C41 H41 120.5 .
C42 C41 H41 120.5 .
C41 C42 C43 117.7(7) .
C41 C42 H42 121.2 .
C43 C42 H42 121.2 .
C44 C43 C42 118.4(7) .
C44 C43 H43 120.8 .
C42 C43 H43 120.8 .
N3 C44 C43 124.6(8) .
N3 C44 H44 117.7 .
C43 C44 H44 117.7 .
Cl3B C45 Cl4B 112.2(10) .
Cl3B C45 Cl3A 31.1(6) .
Cl4B C45 Cl3A 142.6(9) .
Cl3B C45 Cl4A 72.9(8) .
Cl4B C45 Cl4A 39.9(6) .
Cl3A C45 Cl4A 102.8(7) .
Cl3B C45 H45A 114.6 .
Cl4B C45 H45A 88.6 .
Cl3A C45 H45A 111.2 .
Cl4A C45 H45A 111.2 .
Cl3B C45 H45B 130.7 .
Cl4B C45 H45B 90.0 .
Cl3A C45 H45B 111.2 .
Cl4A C45 H45B 111.2 .
H45A C45 H45B 109.1 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 P1 2.2402(18) .
Pt1 P4 2.2807(18) .
Pt1 Cl1 2.3479(17) .
Pt1 S1 2.3506(17) .
Cl3A C45 1.856(14) .
Cl4A C45 1.932(14) .
Cl3B C45 1.512(16) .
Cl4B Cl4B 1.47(3) 3_756
Cl4B C45 1.525(16) .
S1 C3 1.805(7) .
S1 C1 1.827(7) .
S2 C30 1.754(8) .
S2 C29 1.795(9) .
P1 C4 1.809(7) .
P1 C10 1.815(7) .
P1 C2 1.828(7) .
P4 C22 1.813(7) .
P4 C16 1.816(7) .
P4 C28 1.833(8) .
N1 C32 1.351(10) .
N1 C39 1.360(9) .
N2 C33 1.336(10) .
N2 C37 1.349(10) .
N3 C44 1.340(10) .
N3 C40 1.347(10) .
C1 C2 1.524(10) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 C5 1.393(10) .
C4 C9 1.397(9) .
C5 C6 1.394(10) .
C5 H5 0.9500 .
C6 C7 1.394(10) .
C6 H6 0.9500 .
C7 C8 1.378(10) .
C7 H7 0.9500 .
C8 C9 1.390(10) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 C11 1.389(10) .
C10 C15 1.392(10) .
C11 C12 1.400(9) .
C11 H11 0.9500 .
C12 C13 1.373(11) .
C12 H12 0.9500 .
C13 C14 1.390(10) .
C13 H13 0.9500 .
C14 C15 1.399(9) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C17 1.389(11) .
C16 C21 1.396(11) .
C17 C18 1.393(11) .
C17 H17 0.9500 .
C18 C19 1.385(14) .
C18 H18 0.9500 .
C19 C20 1.362(14) .
C19 H19 0.9500 .
C20 C21 1.393(11) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 C23 1.381(10) .
C22 C27 1.391(10) .
C23 C24 1.387(10) .
C23 H23 0.9500 .
C24 C25 1.388(11) .
C24 H24 0.9500 .
C25 C26 1.390(11) .
C25 H25 0.9500 .
C26 C27 1.388(10) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C29 1.492(11) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.381(10) .
C30 C38 1.396(11) .
C31 C32 1.381(10) .
C31 H31 0.9500 .
C32 C33 1.488(10) .
C33 C34 1.398(11) .
C34 C35 1.380(11) .
C34 H34 0.9500 .
C35 C36 1.371(12) .
C35 H35 0.9500 .
C36 C37 1.367(12) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 C39 1.379(10) .
C38 H38 0.9500 .
C39 C40 1.485(11) .
C40 C41 1.376(10) .
C41 C42 1.400(11) .
C41 H41 0.9500 .
C42 C43 1.409(11) .
C42 H42 0.9500 .
C43 C44 1.356(11) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
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
P1 Pt1 S1 C3 -111.3(3) .
P4 Pt1 S1 C3 99.4(6) .
Cl1 Pt1 S1 C3 63.0(3) .
P1 Pt1 S1 C1 -4.9(3) .
P4 Pt1 S1 C1 -154.2(5) .
Cl1 Pt1 S1 C1 169.5(3) .
P4 Pt1 P1 C4 -38.3(3) .
Cl1 Pt1 P1 C4 106.3(5) .
S1 Pt1 P1 C4 145.3(3) .
P4 Pt1 P1 C10 94.2(2) .
Cl1 Pt1 P1 C10 -121.2(5) .
S1 Pt1 P1 C10 -82.1(2) .
P4 Pt1 P1 C2 -154.6(2) .
Cl1 Pt1 P1 C2 -10.0(6) .
S1 Pt1 P1 C2 29.1(2) .
P1 Pt1 P4 C22 -20.7(3) .
Cl1 Pt1 P4 C22 164.5(3) .
S1 Pt1 P4 C22 128.2(5) .
P1 Pt1 P4 C16 103.8(3) .
Cl1 Pt1 P4 C16 -71.1(3) .
S1 Pt1 P4 C16 -107.4(5) .
P1 Pt1 P4 C28 -139.2(3) .
Cl1 Pt1 P4 C28 46.0(3) .
S1 Pt1 P4 C28 9.6(6) .
C3 S1 C1 C2 83.3(5) .
Pt1 S1 C1 C2 -26.9(5) .
S1 C1 C2 P1 53.4(6) .
C4 P1 C2 C1 178.7(5) .
C10 P1 C2 C1 65.7(5) .
Pt1 P1 C2 C1 -54.4(5) .
C10 P1 C4 C5 161.0(6) .
C2 P1 C4 C5 51.6(6) .
Pt1 P1 C4 C5 -63.5(6) .
C10 P1 C4 C9 -18.4(7) .
C2 P1 C4 C9 -127.8(6) .
Pt1 P1 C4 C9 117.1(5) .
C9 C4 C5 C6 1.6(11) .
P1 C4 C5 C6 -177.8(6) .
C4 C5 C6 C7 -1.5(12) .
C5 C6 C7 C8 0.8(12) .
C6 C7 C8 C9 -0.3(11) .
C7 C8 C9 C4 0.4(11) .
C5 C4 C9 C8 -1.1(10) .
P1 C4 C9 C8 178.3(5) .
C4 P1 C10 C11 -48.8(6) .
C2 P1 C10 C11 62.0(6) .
Pt1 P1 C10 C11 173.1(5) .
C4 P1 C10 C15 135.6(6) .
C2 P1 C10 C15 -113.6(6) .
Pt1 P1 C10 C15 -2.5(6) .
C15 C10 C11 C12 -0.4(10) .
P1 C10 C11 C12 -176.0(5) .
C10 C11 C12 C13 0.4(11) .
C11 C12 C13 C14 -1.5(11) .
C12 C13 C14 C15 2.5(11) .
C11 C10 C15 C14 1.4(10) .
P1 C10 C15 C14 176.9(5) .
C13 C14 C15 C10 -2.4(11) .
C22 P4 C16 C17 105.4(6) .
C28 P4 C16 C17 -144.9(6) .
Pt1 P4 C16 C17 -25.3(6) .
C22 P4 C16 C21 -73.4(6) .
C28 P4 C16 C21 36.2(7) .
Pt1 P4 C16 C21 155.9(5) .
C21 C16 C17 C18 0.5(11) .
P4 C16 C17 C18 -178.3(6) .
C16 C17 C18 C19 -1.2(12) .
C17 C18 C19 C20 0.7(13) .
C18 C19 C20 C21 0.5(13) .
C19 C20 C21 C16 -1.2(12) .
C17 C16 C21 C20 0.7(11) .
P4 C16 C21 C20 179.5(6) .
C16 P4 C22 C23 -176.7(6) .
C28 P4 C22 C23 72.3(6) .
Pt1 P4 C22 C23 -49.6(7) .
C16 P4 C22 C27 4.4(7) .
C28 P4 C22 C27 -106.6(7) .
Pt1 P4 C22 C27 131.5(6) .
C27 C22 C23 C24 -0.3(11) .
P4 C22 C23 C24 -179.3(6) .
C22 C23 C24 C25 -0.6(11) .
C23 C24 C25 C26 1.3(12) .
C24 C25 C26 C27 -1.0(12) .
C25 C26 C27 C22 0.0(12) .
C23 C22 C27 C26 0.6(11) .
P4 C22 C27 C26 179.5(6) .
C22 P4 C28 C29 -78.0(6) .
C16 P4 C28 C29 170.3(6) .
Pt1 P4 C28 C29 49.3(6) .
P4 C28 C29 S2 -171.4(4) .
C30 S2 C29 C28 -76.5(7) .
C29 S2 C30 C31 -6.9(8) .
C29 S2 C30 C38 176.9(6) .
C38 C30 C31 C32 -1.8(11) .
S2 C30 C31 C32 -177.8(6) .
C39 N1 C32 C31 -0.7(11) .
C39 N1 C32 C33 -178.8(7) .
C30 C31 C32 N1 1.7(12) .
C30 C31 C32 C33 179.7(7) .
C37 N2 C33 C34 -1.6(12) .
C37 N2 C33 C32 179.3(7) .
N1 C32 C33 N2 174.6(7) .
C31 C32 C33 N2 -3.5(11) .
N1 C32 C33 C34 -4.6(11) .
C31 C32 C33 C34 177.3(8) .
N2 C33 C34 C35 0.8(12) .
C32 C33 C34 C35 179.9(7) .
C33 C34 C35 C36 -0.1(12) .
C34 C35 C36 C37 0.4(13) .
C33 N2 C37 C36 1.8(13) .
C35 C36 C37 N2 -1.3(14) .
C31 C30 C38 C39 0.9(11) .
S2 C30 C38 C39 177.4(6) .
C32 N1 C39 C38 -0.2(11) .
C32 N1 C39 C40 176.4(6) .
C30 C38 C39 N1 0.0(11) .
C30 C38 C39 C40 -176.4(7) .
C44 N3 C40 C41 -0.9(11) .
C44 N3 C40 C39 176.7(7) .
N1 C39 C40 N3 169.9(7) .
C38 C39 C40 N3 -13.5(10) .
N1 C39 C40 C41 -12.5(10) .
C38 C39 C40 C41 164.2(7) .
N3 C40 C41 C42 4.2(12) .
C39 C40 C41 C42 -173.3(7) .
C40 C41 C42 C43 -6.0(11) .
C41 C42 C43 C44 4.7(12) .
C40 N3 C44 C43 -0.4(12) .
C42 C43 C44 N3 -1.6(13) .
Cl4B Cl4B C45 Cl3B -176.4(16) 3_756
Cl4B Cl4B C45 Cl3A 175.4(14) 3_756
Cl4B Cl4B C45 Cl4A 173(3) 3_756
