#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:40:15 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178958 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/87/4118753.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_4118753
loop_
_publ_author_name
'Charles W. Machan'
'Mario Adelhardt'
'Amy A. Sarjeant'
'Charlotte L. Stern'
'Jörg Sutter'
'Karsten Meyer'
'Chad A. Mirkin'
_publ_contact_author_name
;
;
_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         'C88 H82 Fe N6 P4 Pt2 S4, 6(F6 P)'
_chemical_formula_sum            'C88 H82 F36 Fe N6 P10 Pt2 S4'
_chemical_formula_weight         2791.57
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-08-18
_audit_creation_method
;
  Olex2 1.1
  (compiled Aug 18 2011 06:34:35, GUI svn.r3819)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.0433(14)
_cell_length_b                   13.5812(9)
_cell_length_c                   43.188(2)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.32
_cell_volume                     13515.9(14)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XM, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1810
_diffrn_reflns_av_unetI/netI     0.1140
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            115182
_diffrn_reflns_theta_full        26.61
_diffrn_reflns_theta_max         26.61
_diffrn_reflns_theta_min         0.88
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.437
_exptl_absorpt_correction_T_max  0.5567
_exptl_absorpt_correction_T_min  0.4524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
"SADABS-2008/1 (Bruker,2008) was used for absorption correction.
R(int) was 0.1054 before and 0.0877 after correction.
The Ratio of minimum to maximum transmission is 0.8126.
The λ/2 correction factor is 0.00.
{Info from Y:\Amy\n1254\n1254.abs}
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       block
_exptl_crystal_F_000             5488
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.083
_refine_diff_density_max         2.428
_refine_diff_density_min         -2.976
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         14060
_refine_ls_number_restraints     223
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0715
_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)+(0.0976P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.1940
_reflns_number_gt                7761
_reflns_number_total             14060
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3045019_si_002_3.cif
_cod_data_source_block           n1254
_cod_original_cell_volume        13516.0(14)
_cod_database_code               4118753
#BEGIN Tags that were not found in dictionaries:
_smtbx_masks_special_details
;
Total solvent accessible volume / cell = 4684.3 Ang³ [34.7%]
Total electron count / cell = 1167.5
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y+1/2, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y-1/2, -z-1/2'
7 '-x-1/2, y-1/2, z'
8 'x, -y, 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 0.105195(15) 0.67991(3) 0.081811(7) 0.02740(12) Uani 1 1 d U . .
Fe1 Fe 0.0000 0.71573(14) 0.2500 0.0324(4) Uani 1 2 d SU . .
S1 S 0.10209(12) 0.52019(17) 0.10162(5) 0.0372(6) Uani 1 1 d U . .
S2 S 0.15349(10) 0.73105(17) 0.12714(4) 0.0271(5) Uani 1 1 d U . .
P1 P 0.07172(11) 0.61469(18) 0.03686(5) 0.0307(5) Uani 1 1 d U . .
P2 P 0.10840(11) 0.84035(16) 0.06753(5) 0.0270(5) Uani 1 1 d U . .
N1 N 0.0427(3) 0.7178(5) 0.21294(15) 0.0330(17) Uani 1 1 d U . .
N2 N -0.0450(4) 0.8145(6) 0.22779(17) 0.042(2) Uani 1 1 d U . .
N3 N 0.0582(4) 0.6156(7) 0.26018(18) 0.058(3) Uani 1 1 d U . .
C1 C 0.1780(5) 0.4860(8) 0.1108(3) 0.059(3) Uani 1 1 d U . .
H1A H 0.2014 0.4881 0.0919 0.088 Uiso 1 1 calc R . .
H1B H 0.1790 0.4193 0.1194 0.088 Uiso 1 1 calc R . .
H1C H 0.1939 0.5324 0.1260 0.088 Uiso 1 1 calc R . .
C2 C 0.0895(5) 0.4402(7) 0.0678(2) 0.043(2) Uani 1 1 d U . .
H2A H 0.1260 0.4305 0.0562 0.052 Uiso 1 1 calc R . .
H2B H 0.0750 0.3750 0.0746 0.052 Uiso 1 1 calc R . .
C3 C 0.0435(4) 0.4923(7) 0.0471(2) 0.039(2) Uani 1 1 d U . .
H3A H 0.0064 0.4988 0.0584 0.046 Uiso 1 1 calc R . .
H3B H 0.0365 0.4532 0.0281 0.046 Uiso 1 1 calc R . .
C4 C 0.1305(4) 0.5866(7) 0.00987(19) 0.035(2) Uani 1 1 d U . .
C5 C 0.1857(5) 0.5864(8) 0.0197(2) 0.044(2) Uani 1 1 d U . .
H5 H 0.1935 0.6035 0.0406 0.053 Uiso 1 1 calc R . .
C6 C 0.2314(5) 0.5625(8) 0.0007(2) 0.052(3) Uani 1 1 d U . .
H6 H 0.2702 0.5631 0.0082 0.062 Uiso 1 1 calc R . .
C7 C 0.2188(5) 0.5372(8) -0.0299(2) 0.053(3) Uani 1 1 d U . .
H7 H 0.2494 0.5213 -0.0438 0.063 Uiso 1 1 calc R . .
C8 C 0.1629(5) 0.5353(7) -0.0398(2) 0.041(2) Uani 1 1 d U . .
H8 H 0.1547 0.5149 -0.0604 0.049 Uiso 1 1 calc R . .
C9 C 0.1173(4) 0.5622(7) -0.02056(19) 0.037(2) Uani 1 1 d U . .
H9 H 0.0785 0.5639 -0.0279 0.044 Uiso 1 1 calc R . .
C10 C 0.0126(4) 0.6756(7) 0.0165(2) 0.038(2) Uani 1 1 d U . .
C11 C 0.0211(5) 0.7320(7) -0.0093(2) 0.044(2) Uani 1 1 d U . .
H11 H 0.0594 0.7387 -0.0172 0.052 Uiso 1 1 calc R . .
C12 C -0.0229(5) 0.7791(8) -0.0243(2) 0.050(3) Uani 1 1 d U . .
H12 H -0.0159 0.8177 -0.0422 0.060 Uiso 1 1 calc R . .
C13 C -0.0781(5) 0.7681(8) -0.0121(2) 0.046(2) Uani 1 1 d U . .
H13 H -0.1099 0.7993 -0.0221 0.056 Uiso 1 1 calc R . .
C14 C -0.0882(4) 0.7131(7) 0.0142(2) 0.038(2) Uani 1 1 d U . .
H14 H -0.1264 0.7071 0.0222 0.045 Uiso 1 1 calc R . .
C15 C -0.0432(4) 0.6675(7) 0.0286(2) 0.039(2) Uani 1 1 d U . .
H15 H -0.0498 0.6303 0.0469 0.047 Uiso 1 1 calc R . .
C16 C 0.1193(4) 0.8751(7) 0.02759(18) 0.0298(19) Uani 1 1 d U . .
C17 C 0.1648(4) 0.8338(7) 0.01170(19) 0.032(2) Uani 1 1 d U . .
H17 H 0.1898 0.7889 0.0220 0.039 Uiso 1 1 calc R . .
C18 C 0.1751(5) 0.8568(8) -0.01950(19) 0.042(2) Uani 1 1 d U . .
H18 H 0.2063 0.8278 -0.0306 0.051 Uiso 1 1 calc R . .
C19 C 0.1374(5) 0.9244(8) -0.0337(2) 0.047(3) Uani 1 1 d U . .
H19 H 0.1432 0.9429 -0.0547 0.057 Uiso 1 1 calc R . .
C20 C 0.0916(4) 0.9641(8) -0.0168(2) 0.045(2) Uani 1 1 d U . .
H20 H 0.0651 1.0074 -0.0268 0.054 Uiso 1 1 calc R . .
C21 C 0.0839(4) 0.9423(7) 0.0136(2) 0.034(2) Uani 1 1 d U . .
H21 H 0.0539 0.9736 0.0250 0.041 Uiso 1 1 calc R . .
C22 C 0.0454(4) 0.9067(7) 0.08140(18) 0.0314(17) Uani 1 1 d U . .
C23 C -0.0083(4) 0.8612(8) 0.08195(19) 0.039(2) Uani 1 1 d U . .
H23 H -0.0127 0.7952 0.0750 0.046 Uiso 1 1 calc R . .
C24 C -0.0549(5) 0.9128(8) 0.0927(2) 0.044(2) Uani 1 1 d U . .
H24 H -0.0917 0.8812 0.0937 0.052 Uiso 1 1 calc R . .
C25 C -0.0504(5) 1.0109(8) 0.1022(2) 0.045(2) Uani 1 1 d U . .
H25 H -0.0837 1.0454 0.1093 0.054 Uiso 1 1 calc R . .
C26 C 0.0027(5) 1.0568(8) 0.1013(2) 0.045(2) Uani 1 1 d U . .
H26 H 0.0067 1.1236 0.1075 0.054 Uiso 1 1 calc R . .
C27 C 0.0507(5) 1.0030(7) 0.0911(2) 0.041(2) Uani 1 1 d U . .
H27 H 0.0878 1.0334 0.0909 0.049 Uiso 1 1 calc R . .
C28 C 0.1716(4) 0.8884(7) 0.08826(18) 0.0309(19) Uani 1 1 d U . .
H28A H 0.2075 0.8606 0.0792 0.037 Uiso 1 1 calc R . .
H28B H 0.1731 0.9609 0.0860 0.037 Uiso 1 1 calc R . .
C29 C 0.1682(4) 0.8616(7) 0.12222(19) 0.032(2) Uani 1 1 d U . .
H29A H 0.1370 0.9003 0.1322 0.038 Uiso 1 1 calc R . .
H29B H 0.2053 0.8783 0.1325 0.038 Uiso 1 1 calc R . .
C30 C 0.1071(4) 0.7253(7) 0.15989(17) 0.0286(18) Uani 1 1 d U . .
C31 C 0.0566(4) 0.7829(7) 0.16266(17) 0.0261(18) Uani 1 1 d U . .
H31 H 0.0442 0.8244 0.1462 0.031 Uiso 1 1 calc R . .
C32 C 0.0255(4) 0.7774(7) 0.18999(17) 0.032(2) Uani 1 1 d U . .
C33 C 0.0894(4) 0.6595(7) 0.2099(2) 0.038(2) Uani 1 1 d U . .
C34 C 0.1223(4) 0.6621(7) 0.18345(18) 0.037(2) Uani 1 1 d U . .
H34 H 0.1553 0.6206 0.1814 0.044 Uiso 1 1 calc R . .
C35 C -0.0273(4) 0.8370(7) 0.1982(2) 0.039(2) Uani 1 1 d U . .
C36 C -0.0542(5) 0.9003(10) 0.1787(2) 0.067(4) Uani 1 1 d U . .
H36 H -0.0412 0.9102 0.1581 0.080 Uiso 1 1 calc R . .
C37 C -0.1011(8) 0.9490(15) 0.1904(3) 0.131(9) Uani 1 1 d U . .
H37 H -0.1215 0.9952 0.1780 0.158 Uiso 1 1 calc R . .
C38 C -0.1186(8) 0.9305(13) 0.2206(3) 0.119(8) Uani 1 1 d U . .
H38 H -0.1496 0.9671 0.2295 0.143 Uiso 1 1 calc R . .
C39 C -0.0921(5) 0.8617(10) 0.2371(2) 0.064(4) Uani 1 1 d U . .
H39 H -0.1079 0.8452 0.2568 0.077 Uiso 1 1 calc R . .
C40 C 0.0995(5) 0.6011(8) 0.2380(2) 0.056(3) Uani 1 1 d U . .
C41 C 0.1437(7) 0.5326(9) 0.2409(3) 0.086(5) Uani 1 1 d U . .
H41 H 0.1709 0.5225 0.2246 0.104 Uiso 1 1 calc R . .
C42 C 0.1472(9) 0.4795(14) 0.2681(3) 0.154(11) Uani 1 1 d U . .
H42 H 0.1789 0.4364 0.2717 0.185 Uiso 1 1 calc R . .
C43 C 0.1034(9) 0.4902(15) 0.2901(3) 0.145(10) Uani 1 1 d U . .
H43 H 0.1020 0.4485 0.3077 0.174 Uiso 1 1 calc R . .
C44 C 0.0607(7) 0.5650(11) 0.2857(3) 0.099(6) Uani 1 1 d U . .
H44 H 0.0336 0.5781 0.3017 0.119 Uiso 1 1 calc R . .
P3 P 0.31212(12) 0.69444(19) 0.08754(5) 0.0350(6) Uani 1 1 d U . .
F1 F 0.3079(3) 0.7821(4) 0.06311(13) 0.0505(15) Uani 1 1 d U . .
F2 F 0.2946(3) 0.7671(4) 0.11468(12) 0.0472(14) Uani 1 1 d U . .
F3 F 0.3143(3) 0.6065(4) 0.11217(12) 0.0492(15) Uani 1 1 d U . .
F4 F 0.3288(2) 0.6194(4) 0.06053(11) 0.0449(14) Uani 1 1 d U . .
F5 F 0.3782(3) 0.7190(4) 0.09343(14) 0.0504(14) Uani 1 1 d U . .
F6 F 0.2449(2) 0.6727(4) 0.08187(12) 0.0470(14) Uani 1 1 d U . .
P4 P 0.24357(13) 0.8438(2) 0.20772(6) 0.0452(7) Uani 1 1 d U . .
F7 F 0.2695(3) 0.9272(5) 0.18576(13) 0.0568(16) Uani 1 1 d U . .
F8 F 0.2370(2) 0.9220(4) 0.23473(12) 0.0495(15) Uani 1 1 d U . .
F9 F 0.2153(3) 0.7617(5) 0.22983(12) 0.0613(17) Uani 1 1 d U . .
F10 F 0.2492(3) 0.7661(5) 0.18069(13) 0.0603(17) Uani 1 1 d U . .
F11 F 0.3066(3) 0.8164(5) 0.22003(14) 0.0607(17) Uani 1 1 d U . .
F12 F 0.1795(3) 0.8705(5) 0.19600(14) 0.0560(16) Uani 1 1 d U . .
P5 P -0.0778(2) 0.5967(4) 0.11924(9) 0.0950(13) Uani 1 1 d U A 1
F13 F -0.1089(5) 0.6622(9) 0.0938(3) 0.137(4) Uani 1 1 d U A 1
F14 F -0.0919(6) 0.6668(9) 0.1456(2) 0.148(4) Uani 1 1 d U A 1
F15 F -0.0498(6) 0.5240(8) 0.14401(19) 0.142(4) Uani 1 1 d U A 1
F16 F -0.0707(4) 0.5214(7) 0.09432(18) 0.105(3) Uani 1 1 d U A 1
F17 F -0.0214(4) 0.6469(7) 0.1119(2) 0.101(2) Uani 1 1 d U A 1
F18 F -0.1408(6) 0.5493(10) 0.1287(3) 0.176(4) Uani 1 1 d U 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
Pt Pt -1.7033 8.3905 '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'
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
S1 Pt1 S2 89.08(8) . .
P1 Pt1 S1 86.58(8) . .
P1 Pt1 S2 170.53(9) . .
P2 Pt1 S1 174.28(8) . .
P2 Pt1 S2 85.83(8) . .
P2 Pt1 P1 98.84(8) . .
N1 Fe1 N1 178.3(5) . 4
N1 Fe1 N2 97.5(3) 4 .
N1 Fe1 N2 81.3(3) . .
N1 Fe1 N2 97.5(3) . 4
N1 Fe1 N2 81.3(3) 4 4
N1 Fe1 N3 100.2(3) 4 .
N1 Fe1 N3 81.0(3) . .
N1 Fe1 N3 81.0(3) 4 4
N1 Fe1 N3 100.2(3) . 4
N2 Fe1 N2 93.0(5) . 4
N2 Fe1 N3 162.3(3) . .
N2 Fe1 N3 90.2(4) 4 .
N2 Fe1 N3 162.3(3) 4 4
N2 Fe1 N3 90.2(4) . 4
N3 Fe1 N3 92.1(6) . 4
C1 S1 Pt1 106.4(4) . .
C2 S1 Pt1 105.2(3) . .
C2 S1 C1 99.8(5) . .
C29 S2 Pt1 106.1(3) . .
C30 S2 Pt1 111.4(3) . .
C30 S2 C29 104.4(4) . .
C3 P1 Pt1 105.5(3) . .
C4 P1 Pt1 112.0(3) . .
C4 P1 C3 103.1(5) . .
C10 P1 Pt1 119.3(3) . .
C10 P1 C3 105.2(4) . .
C10 P1 C4 110.0(4) . .
C16 P2 Pt1 121.0(3) . .
C16 P2 C22 107.3(4) . .
C16 P2 C28 105.3(4) . .
C22 P2 Pt1 111.2(3) . .
C22 P2 C28 107.4(4) . .
C28 P2 Pt1 103.6(3) . .
C32 N1 Fe1 119.0(6) . .
C32 N1 C33 121.4(7) . .
C33 N1 Fe1 119.6(6) . .
C35 N2 Fe1 116.9(6) . .
C39 N2 Fe1 128.4(7) . .
C39 N2 C35 114.7(9) . .
C40 N3 Fe1 114.8(6) . .
C44 N3 Fe1 126.0(8) . .
C44 N3 C40 119.2(10) . .
S1 C1 H1A 109.5 . .
S1 C1 H1B 109.5 . .
S1 C1 H1C 109.5 . .
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
S1 C2 H2A 110.3 . .
S1 C2 H2B 110.3 . .
H2A C2 H2B 108.5 . .
C3 C2 S1 107.1(7) . .
C3 C2 H2A 110.3 . .
C3 C2 H2B 110.3 . .
P1 C3 H3A 110.1 . .
P1 C3 H3B 110.1 . .
C2 C3 P1 108.0(7) . .
C2 C3 H3A 110.1 . .
C2 C3 H3B 110.1 . .
H3A C3 H3B 108.4 . .
C5 C4 P1 120.2(7) . .
C5 C4 C9 120.4(9) . .
C9 C4 P1 119.4(8) . .
C4 C5 H5 118.6 . .
C4 C5 C6 122.8(9) . .
C6 C5 H5 118.6 . .
C5 C6 H6 121.2 . .
C5 C6 C7 117.5(10) . .
C7 C6 H6 121.2 . .
C6 C7 H7 120.0 . .
C8 C7 C6 120.0(10) . .
C8 C7 H7 120.0 . .
C7 C8 H8 119.2 . .
C7 C8 C9 121.6(9) . .
C9 C8 H8 119.2 . .
C4 C9 H9 121.2 . .
C8 C9 C4 117.6(9) . .
C8 C9 H9 121.2 . .
C11 C10 P1 122.8(8) . .
C11 C10 C15 118.8(9) . .
C15 C10 P1 118.3(7) . .
C10 C11 H11 118.5 . .
C12 C11 C10 123.0(11) . .
C12 C11 H11 118.5 . .
C11 C12 H12 121.5 . .
C11 C12 C13 117.0(10) . .
C13 C12 H12 121.5 . .
C12 C13 H13 119.2 . .
C14 C13 C12 121.6(10) . .
C14 C13 H13 119.2 . .
C13 C14 H14 120.1 . .
C15 C14 C13 119.8(10) . .
C15 C14 H14 120.1 . .
C10 C15 H15 120.1 . .
C14 C15 C10 119.8(9) . .
C14 C15 H15 120.1 . .
C17 C16 P2 118.5(7) . .
C21 C16 P2 121.0(7) . .
C21 C16 C17 120.5(8) . .
C16 C17 H17 119.4 . .
C16 C17 C18 121.2(9) . .
C18 C17 H17 119.4 . .
C17 C18 H18 121.3 . .
C17 C18 C19 117.3(9) . .
C19 C18 H18 121.3 . .
C18 C19 H19 120.1 . .
C20 C19 C18 119.7(9) . .
C20 C19 H19 120.1 . .
C19 C20 H20 119.3 . .
C21 C20 C19 121.3(10) . .
C21 C20 H20 119.3 . .
C16 C21 H21 120.1 . .
C20 C21 C16 119.8(10) . .
C20 C21 H21 120.1 . .
C23 C22 P2 120.1(7) . .
C27 C22 P2 120.1(8) . .
C27 C22 C23 119.8(9) . .
C22 C23 H23 120.6 . .
C24 C23 C22 118.7(10) . .
C24 C23 H23 120.6 . .
C23 C24 H24 119.0 . .
C23 C24 C25 122.1(10) . .
C25 C24 H24 119.0 . .
C24 C25 H25 120.3 . .
C26 C25 C24 119.4(11) . .
C26 C25 H25 120.3 . .
C25 C26 H26 120.8 . .
C25 C26 C27 118.4(10) . .
C27 C26 H26 120.8 . .
C22 C27 C26 121.5(10) . .
C22 C27 H27 119.3 . .
C26 C27 H27 119.3 . .
P2 C28 H28A 109.6 . .
P2 C28 H28B 109.6 . .
H28A C28 H28B 108.1 . .
C29 C28 P2 110.3(6) . .
C29 C28 H28A 109.6 . .
C29 C28 H28B 109.6 . .
S2 C29 H29A 109.4 . .
S2 C29 H29B 109.4 . .
C28 C29 S2 111.0(6) . .
C28 C29 H29A 109.4 . .
C28 C29 H29B 109.4 . .
H29A C29 H29B 108.0 . .
C31 C30 S2 122.8(6) . .
C34 C30 S2 117.6(7) . .
C34 C30 C31 119.6(8) . .
C30 C31 H31 121.0 . .
C32 C31 C30 118.1(8) . .
C32 C31 H31 121.0 . .
N1 C32 C31 120.8(8) . .
N1 C32 C35 112.9(7) . .
C31 C32 C35 126.3(8) . .
N1 C33 C34 120.6(8) . .
N1 C33 C40 111.5(8) . .
C34 C33 C40 127.9(9) . .
C30 C34 H34 120.3 . .
C33 C34 C30 119.4(9) . .
C33 C34 H34 120.3 . .
N2 C35 C32 109.9(8) . .
C36 C35 N2 125.6(9) . .
C36 C35 C32 124.4(8) . .
C35 C36 H36 121.9 . .
C35 C36 C37 116.2(10) . .
C37 C36 H36 121.9 . .
C36 C37 H37 120.3 . .
C36 C37 C38 119.4(12) . .
C38 C37 H37 120.3 . .
C37 C38 H38 120.1 . .
C39 C38 C37 119.9(12) . .
C39 C38 H38 120.1 . .
N2 C39 H39 118.1 . .
C38 C39 N2 123.9(10) . .
C38 C39 H39 118.1 . .
N3 C40 C33 113.1(9) . .
N3 C40 C41 123.1(9) . .
C41 C40 C33 123.7(9) . .
C40 C41 H41 121.0 . .
C42 C41 C40 118.0(11) . .
C42 C41 H41 121.0 . .
C41 C42 H42 120.5 . .
C41 C42 C43 119.0(14) . .
C43 C42 H42 120.5 . .
C42 C43 H43 120.6 . .
C42 C43 C44 118.7(12) . .
C44 C43 H43 120.6 . .
N3 C44 C43 121.5(11) . .
N3 C44 H44 119.3 . .
C43 C44 H44 119.3 . .
F1 P3 F3 178.3(4) . .
F1 P3 F4 90.5(3) . .
F1 P3 F6 88.7(3) . .
F2 P3 F1 90.5(3) . .
F2 P3 F3 88.9(3) . .
F2 P3 F4 178.6(3) . .
F2 P3 F6 88.9(3) . .
F4 P3 F3 90.1(3) . .
F5 P3 F1 90.5(3) . .
F5 P3 F2 89.8(3) . .
F5 P3 F3 91.1(3) . .
F5 P3 F4 91.1(3) . .
F5 P3 F6 178.4(4) . .
F6 P3 F3 89.7(3) . .
F6 P3 F4 90.2(3) . .
F7 P4 F9 178.0(4) . .
F7 P4 F12 89.8(3) . .
F8 P4 F7 89.9(3) . .
F8 P4 F9 89.3(3) . .
F8 P4 F11 89.9(3) . .
F8 P4 F12 89.6(3) . .
F10 P4 F7 90.3(4) . .
F10 P4 F8 179.2(4) . .
F10 P4 F9 90.5(4) . .
F10 P4 F11 90.9(4) . .
F10 P4 F12 89.6(4) . .
F11 P4 F7 91.3(4) . .
F11 P4 F9 90.5(4) . .
F11 P4 F12 178.8(4) . .
F12 P4 F9 88.3(4) . .
F13 P5 F15 175.5(8) . .
F13 P5 F18 89.6(8) . .
F14 P5 F13 94.1(7) . .
F14 P5 F15 88.4(6) . .
F14 P5 F18 82.6(7) . .
F15 P5 F18 87.1(7) . .
F16 P5 F13 86.2(6) . .
F16 P5 F14 172.9(8) . .
F16 P5 F15 90.9(6) . .
F16 P5 F17 93.7(6) . .
F16 P5 F18 90.4(7) . .
F17 P5 F13 89.4(6) . .
F17 P5 F14 93.4(7) . .
F17 P5 F15 94.2(6) . .
F17 P5 F18 175.7(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 S1 2.333(2) .
Pt1 S2 2.357(2) .
Pt1 P1 2.269(2) .
Pt1 P2 2.266(2) .
Fe1 N1 1.879(7) .
Fe1 N1 1.879(7) 4
Fe1 N2 1.948(8) .
Fe1 N2 1.948(8) 4
Fe1 N3 1.960(9) .
Fe1 N3 1.960(9) 4
S1 C1 1.854(11) .
S1 C2 1.843(10) .
S2 C29 1.817(9) .
S2 C30 1.774(9) .
P1 C3 1.839(10) .
P1 C4 1.828(10) .
P1 C10 1.820(9) .
P2 C16 1.806(8) .
P2 C22 1.811(10) .
P2 C28 1.829(9) .
N1 C32 1.339(11) .
N1 C33 1.343(12) .
N2 C35 1.375(11) .
N2 C39 1.323(13) .
N3 C40 1.365(12) .
N3 C44 1.299(12) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C2 C3 1.557(13) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.340(13) .
C4 C9 1.389(11) .
C5 H5 0.9500 .
C5 C6 1.372(14) .
C6 H6 0.9500 .
C6 C7 1.397(14) .
C7 H7 0.9500 .
C7 C8 1.359(14) .
C8 H8 0.9500 .
C8 C9 1.387(13) .
C9 H9 0.9500 .
C10 C11 1.367(13) .
C10 C15 1.393(14) .
C11 H11 0.9500 .
C11 C12 1.360(13) .
C12 H12 0.9500 .
C12 C13 1.386(15) .
C13 H13 0.9500 .
C13 C14 1.379(14) .
C14 H14 0.9500 .
C14 C15 1.358(13) .
C15 H15 0.9500 .
C16 C17 1.372(12) .
C16 C21 1.367(12) .
C17 H17 0.9500 .
C17 C18 1.403(11) .
C18 H18 0.9500 .
C18 C19 1.404(14) .
C19 H19 0.9500 .
C19 C20 1.390(15) .
C20 H20 0.9500 .
C20 C21 1.358(12) .
C21 H21 0.9500 .
C22 C23 1.383(13) .
C22 C27 1.379(13) .
C23 H23 0.9500 .
C23 C24 1.364(14) .
C24 H24 0.9500 .
C24 C25 1.398(15) .
C25 H25 0.9500 .
C25 C26 1.373(14) .
C26 H26 0.9500 .
C26 C27 1.396(14) .
C27 H27 0.9500 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C28 C29 1.513(11) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.408(12) .
C30 C34 1.377(12) .
C31 H31 0.9500 .
C31 C32 1.383(11) .
C32 C35 1.504(13) .
C33 C34 1.372(12) .
C33 C40 1.466(12) .
C34 H34 0.9500 .
C35 C36 1.354(13) .
C36 H36 0.9500 .
C36 C37 1.362(15) .
C37 H37 0.9500 .
C37 C38 1.390(15) .
C38 H38 0.9500 .
C38 C39 1.323(16) .
C39 H39 0.9500 .
C40 C41 1.386(15) .
C41 H41 0.9500 .
C41 C42 1.380(16) .
C42 H42 0.9500 .
C42 C43 1.395(19) .
C43 H43 0.9500 .
C43 C44 1.426(18) .
C44 H44 0.9500 .
P3 F1 1.593(6) .
P3 F2 1.584(5) .
P3 F3 1.600(6) .
P3 F4 1.596(6) .
P3 F5 1.580(6) .
P3 F6 1.596(6) .
P4 F7 1.594(6) .
P4 F8 1.585(6) .
P4 F9 1.606(6) .
P4 F10 1.579(6) .
P4 F11 1.591(7) .
P4 F12 1.603(6) .
P5 F13 1.586(12) .
P5 F14 1.517(11) .
P5 F15 1.593(11) .
P5 F16 1.494(10) .
P5 F17 1.501(9) .
P5 F18 1.641(13) .
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
Pt1 S1 C2 C3 -41.5(7) .
Pt1 S2 C29 C28 -25.5(7) .
Pt1 S2 C30 C31 -63.2(8) .
Pt1 S2 C30 C34 117.5(7) .
Pt1 P1 C3 C2 -46.7(7) .
Pt1 P1 C4 C5 13.2(9) .
Pt1 P1 C4 C9 -169.1(7) .
Pt1 P1 C10 C11 103.0(8) .
Pt1 P1 C10 C15 -74.2(8) .
Pt1 P2 C16 C17 -50.6(8) .
Pt1 P2 C16 C21 130.6(7) .
Pt1 P2 C22 C23 -37.0(7) .
Pt1 P2 C22 C27 143.8(6) .
Pt1 P2 C28 C29 -50.6(7) .
Fe1 N1 C32 C31 178.3(7) .
Fe1 N1 C32 C35 0.9(11) .
Fe1 N1 C33 C34 -177.9(8) .
Fe1 N1 C33 C40 -0.2(12) .
Fe1 N2 C35 C32 -0.5(11) .
Fe1 N2 C35 C36 177.1(10) .
Fe1 N2 C39 C38 177.5(14) .
Fe1 N3 C40 C33 -3.8(14) .
Fe1 N3 C40 C41 -179.3(12) .
Fe1 N3 C44 C43 176.9(15) .
S1 Pt1 S2 C29 178.8(3) .
S1 Pt1 S2 C30 -68.2(3) .
S1 Pt1 P1 C3 16.2(4) .
S1 Pt1 P1 C4 -95.3(3) .
S1 Pt1 P1 C10 134.2(4) .
S1 Pt1 P2 C16 170.7(9) .
S1 Pt1 P2 C22 -61.9(10) .
S1 Pt1 P2 C28 53.2(10) .
S1 C2 C3 P1 57.4(8) .
S2 Pt1 S1 C1 -55.4(4) .
S2 Pt1 S1 C2 -160.7(4) .
S2 Pt1 P1 C3 79.1(6) .
S2 Pt1 P1 C4 -32.4(6) .
S2 Pt1 P1 C10 -163.0(6) .
S2 Pt1 P2 C16 143.6(4) .
S2 Pt1 P2 C22 -89.0(3) .
S2 Pt1 P2 C28 26.1(3) .
S2 C30 C31 C32 -175.9(7) .
S2 C30 C34 C33 176.4(8) .
P1 Pt1 S1 C1 116.2(4) .
P1 Pt1 S1 C2 10.9(4) .
P1 Pt1 S2 C29 116.1(6) .
P1 Pt1 S2 C30 -130.9(6) .
P1 Pt1 P2 C16 -28.1(4) .
P1 Pt1 P2 C22 99.3(3) .
P1 Pt1 P2 C28 -145.6(3) .
P1 C4 C5 C6 177.6(9) .
P1 C4 C9 C8 -175.9(7) .
P1 C10 C11 C12 -178.8(8) .
P1 C10 C15 C14 179.2(7) .
P2 Pt1 S1 C1 -82.4(10) .
P2 Pt1 S1 C2 172.3(9) .
P2 Pt1 S2 C29 -3.8(3) .
P2 Pt1 S2 C30 109.2(3) .
P2 Pt1 P1 C3 -162.0(4) .
P2 Pt1 P1 C4 86.6(3) .
P2 Pt1 P1 C10 -44.0(4) .
P2 C16 C17 C18 179.1(8) .
P2 C16 C21 C20 -177.3(7) .
P2 C22 C23 C24 179.7(7) .
P2 C22 C27 C26 178.6(7) .
P2 C28 C29 S2 50.0(8) .
N1 Fe1 N1 C32 -47.0(7) 4
N1 Fe1 N1 C33 133.4(8) 4
N1 Fe1 N2 C35 0.8(7) .
N1 Fe1 N2 C35 179.5(7) 4
N1 Fe1 N2 C39 -2.6(11) 4
N1 Fe1 N2 C39 178.6(11) .
N1 Fe1 N3 C40 -175.8(9) 4
N1 Fe1 N3 C40 2.9(9) .
N1 Fe1 N3 C44 -178.0(14) .
N1 Fe1 N3 C44 3.2(14) 4
N1 C32 C35 N2 -0.2(12) .
N1 C32 C35 C36 -177.9(11) .
N1 C33 C34 C30 0.1(15) .
N1 C33 C40 N3 2.6(15) .
N1 C33 C40 C41 178.0(13) .
N2 Fe1 N1 C32 -0.9(7) .
N2 Fe1 N1 C32 -92.8(7) 4
N2 Fe1 N1 C33 87.5(8) 4
N2 Fe1 N1 C33 179.4(8) .
N2 Fe1 N2 C35 97.9(8) 4
N2 Fe1 N2 C39 -84.2(10) 4
N2 Fe1 N3 C40 6(2) .
N2 Fe1 N3 C40 -94.6(9) 4
N2 Fe1 N3 C44 84.4(13) 4
N2 Fe1 N3 C44 -175.2(14) .
N2 C35 C36 C37 4(2) .
N3 Fe1 N1 C32 87.7(8) 4
N3 Fe1 N1 C32 178.2(8) .
N3 Fe1 N1 C33 -92.0(8) 4
N3 Fe1 N1 C33 -1.5(8) .
N3 Fe1 N2 C35 -99.6(8) 4
N3 Fe1 N2 C35 -2.1(18) .
N3 Fe1 N2 C39 78.3(11) 4
N3 Fe1 N2 C39 175.8(13) .
N3 Fe1 N3 C40 103.0(9) 4
N3 Fe1 N3 C44 -78.0(13) 4
N3 C40 C41 C42 -2(3) .
C1 S1 C2 C3 -151.7(7) .
C3 P1 C4 C5 -99.8(9) .
C3 P1 C4 C9 77.9(8) .
C3 P1 C10 C11 -138.9(8) .
C3 P1 C10 C15 43.9(9) .
C4 P1 C3 C2 70.9(7) .
C4 P1 C10 C11 -28.4(10) .
C4 P1 C10 C15 154.3(7) .
C4 C5 C6 C7 -0.2(17) .
C5 C4 C9 C8 1.8(15) .
C5 C6 C7 C8 -1.2(17) .
C6 C7 C8 C9 3.0(17) .
C7 C8 C9 C4 -3.2(15) .
C9 C4 C5 C6 -0.1(16) .
C10 P1 C3 C2 -173.8(7) .
C10 P1 C4 C5 148.4(8) .
C10 P1 C4 C9 -33.9(9) .
C10 C11 C12 C13 0.3(16) .
C11 C10 C15 C14 1.9(14) .
C11 C12 C13 C14 0.8(16) .
C12 C13 C14 C15 -0.5(15) .
C13 C14 C15 C10 -0.9(14) .
C15 C10 C11 C12 -1.6(15) .
C16 P2 C22 C23 97.5(7) .
C16 P2 C22 C27 -81.7(7) .
C16 P2 C28 C29 -178.6(6) .
C16 C17 C18 C19 0.7(15) .
C17 C16 C21 C20 3.9(14) .
C17 C18 C19 C20 -1.1(16) .
C18 C19 C20 C21 3.0(16) .
C19 C20 C21 C16 -4.3(15) .
C21 C16 C17 C18 -2.1(14) .
C22 P2 C16 C17 -179.7(7) .
C22 P2 C16 C21 1.5(9) .
C22 P2 C28 C29 67.2(7) .
C22 C23 C24 C25 1.9(13) .
C23 C22 C27 C26 -0.6(13) .
C23 C24 C25 C26 -1.0(14) .
C24 C25 C26 C27 -0.7(14) .
C25 C26 C27 C22 1.5(14) .
C27 C22 C23 C24 -1.1(12) .
C28 P2 C16 C17 66.1(8) .
C28 P2 C16 C21 -112.7(8) .
C28 P2 C22 C23 -149.7(7) .
C28 P2 C22 C27 31.0(8) .
C29 S2 C30 C31 51.0(8) .
C29 S2 C30 C34 -128.3(8) .
C30 S2 C29 C28 -143.3(7) .
C30 C31 C32 N1 -0.9(14) .
C30 C31 C32 C35 176.2(9) .
C31 C30 C34 C33 -3.0(14) .
C31 C32 C35 N2 -177.5(9) .
C31 C32 C35 C36 4.9(18) .
C32 N1 C33 C34 2.5(15) .
C32 N1 C33 C40 -179.8(9) .
C32 C35 C36 C37 -179.1(15) .
C33 N1 C32 C31 -2.0(14) .
C33 N1 C32 C35 -179.4(9) .
C33 C40 C41 C42 -177.5(17) .
C34 C30 C31 C32 3.3(13) .
C34 C33 C40 N3 -179.9(11) .
C34 C33 C40 C41 -4(2) .
C35 N2 C39 C38 -5(2) .
C35 C36 C37 C38 -1(3) .
C36 C37 C38 C39 -4(3) .
C37 C38 C39 N2 7(3) .
C39 N2 C35 C32 -178.6(10) .
C39 N2 C35 C36 -1.1(17) .
C40 N3 C44 C43 -4(3) .
C40 C33 C34 C30 -177.2(11) .
C40 C41 C42 C43 6(3) .
C41 C42 C43 C44 -8(4) .
C42 C43 C44 N3 8(3) .
C44 N3 C40 C33 177.1(13) .
C44 N3 C40 C41 2(2) .
#BEGIN Loops that were not found in dictionaries:
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 -0.303 -0.176 0.250 2342.1 578.2
2 -0.862 -0.232 0.750 2342.1 589.2
#END Loops that were not found in dictionaries
