#------------------------------------------------------------------------------
#$Date: 2020-08-06 17:03:59 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254993 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/45/7704554.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_7704554
loop_
_publ_author_name
'Watanabe, Lara K.'
'Wrixon, Justin D.'
'Ahmed, Zeinab S.'
'Hayward, John J.'
'Abbasi, Parisa'
'Pilkington, Melanie'
'Macdonald, Charles L. B.'
'Rawson, Jeremy M.'
_publ_section_title
;
 Oxidative addition of tetrathiocins to palladium(0) and platinum(0): a
 route to dithiolate coordination complexes.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9086
_journal_page_last               9093
_journal_paper_doi               10.1039/d0dt01678k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C72 H66 B Fe Na O5 P2 Pt S2'
_chemical_formula_sum            'C72 H66 B Fe Na O5 P2 Pt S2'
_chemical_formula_weight         1422.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     intrinsic
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-09-17
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-13 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.0570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8886(6)
_cell_length_b                   33.2871(17)
_cell_length_c                   17.9102(9)
_cell_measurement_reflns_used    9780
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      50.358
_cell_measurement_theta_min      3.984
_cell_volume                     6238.3(6)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            59803
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        50.485
_diffrn_reflns_theta_max         50.485
_diffrn_reflns_theta_min         2.890
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.587
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.5387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1232 before and 0.0859 after correction.
The Ratio of minimum to maximum transmission is 0.7183.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_description       thin
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.109
_refine_diff_density_max         1.120
_refine_diff_density_min         -3.703
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.306
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         6471
_refine_ls_number_restraints     365
_refine_ls_restrained_S_all      1.271
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0961
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+242.3684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1992
_refine_ls_wR_factor_ref         0.2065
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5681
_reflns_number_total             6471
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01678k2.cif
_cod_data_source_block           lw089_3rdxtal_p21_c_acopy
_cod_depositor_comments
'Adding full bibliography for 7704546--7704563.cif.'
_cod_database_code               7704554
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.492
_shelx_estimated_absorpt_t_min   0.349
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C14-O5 \\sim C14A-O5 \\sim C13-O4 \\sim C13A-O4
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C12-O4 \\sim C12A-O4 \\sim C11-O3 \\sim C11A-O3
 with sigma of 0.02
 C12-C11 \\sim C12A-C11A
 with sigma of 0.02
 O3-C10 \\sim O3-C10A \\sim O2-C9 \\sim O2-C9A
 with sigma of 0.02
 C10-C9 \\sim C10A-C9A
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq, Uanis(C9A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C14) = Uanis(C14A)
Uanis(C13) = Uanis(C13A)
Uanis(C12) = Uanis(C12A)
Uanis(C11) = Uanis(C11A)
Uanis(C9) = Uanis(C9A)
Uanis(C10) = Uanis(C10A)
5. Others
 Sof(C13A)=Sof(H13C)=Sof(H13D)=Sof(C14A)=Sof(H14C)=Sof(H14D)=1-FVAR(1)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=FVAR(1)
 Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C10A)=Sof(H10C)=Sof(H10D)=1-FVAR(2)
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=Sof(H10A)=Sof(H10B)=FVAR(2)
 Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C12A)=Sof(H12C)=Sof(H12D)=1-FVAR(3)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C9A(H9AA,H9AB),
 C10A(H10C,H10D), C11(H11A,H11B), C12(H12A,H12B), C11A(H11C,H11D), C12A(H12C,
 H12D), C13(H13A,H13B), C14(H14A,H14B), C13A(H13C,H13D), C14A(H14C,H14D)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
 C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40),
 C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C50(H50),
  C51(H51), C52(H52), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58),
 C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C68(H68),
  C69(H69), C70(H70), C71(H71), C72(H72)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.50993(8) 0.70774(2) 0.60081(4) 0.0224(3) Uani 1 1 d . U . . .
Fe1 Fe 0.4720(3) 0.78024(9) 0.78785(16) 0.0309(8) Uani 1 1 d . U . . .
S1 S 0.3709(4) 0.66731(14) 0.5124(3) 0.0242(11) Uani 1 1 d . U . . .
S2 S 0.6736(4) 0.66383(15) 0.5937(3) 0.0295(12) Uani 1 1 d . U . . .
P1 P 0.3407(5) 0.74533(15) 0.6077(3) 0.0265(12) Uani 1 1 d . U . . .
P2 P 0.6661(4) 0.74773(15) 0.6786(3) 0.0260(12) Uani 1 1 d . U . . .
Na1 Na 0.5746(7) 0.4989(2) 0.3049(4) 0.0392(17) Uani 1 1 d . U . . .
C1 C 0.4670(17) 0.6292(6) 0.4877(9) 0.025(4) Uani 1 1 d . U . . .
C2 C 0.4102(17) 0.6008(5) 0.4322(10) 0.025(4) Uani 1 1 d . U . . .
H2 H 0.321285 0.602615 0.407052 0.030 Uiso 1 1 calc R . . . .
C3 C 0.4787(18) 0.5706(6) 0.4133(10) 0.030(4) Uani 1 1 d . U . . .
C4 C 0.6091(18) 0.5681(6) 0.4509(12) 0.037(5) Uani 1 1 d . U . . .
C5 C 0.6701(19) 0.5974(6) 0.5052(11) 0.034(4) Uani 1 1 d . U . . .
H5 H 0.759205 0.596243 0.530150 0.041 Uiso 1 1 calc R . . . .
C6 C 0.5927(17) 0.6289(5) 0.5209(9) 0.022(4) Uani 1 1 d . U . . .
O1 O 0.4351(12) 0.5416(4) 0.3566(8) 0.051(4) Uani 1 1 d . U . . .
C7 C 0.303(2) 0.5335(7) 0.3333(13) 0.053(6) Uani 1 1 d . U . . .
H7A H 0.256747 0.556151 0.301813 0.063 Uiso 1 1 calc R . . . .
H7B H 0.270785 0.530657 0.379720 0.063 Uiso 1 1 calc R . . . .
C8 C 0.278(2) 0.4963(7) 0.2874(17) 0.072(8) Uani 1 1 d . U . . .
H8A H 0.202222 0.483274 0.296780 0.087 Uiso 1 1 calc R . . . .
H8B H 0.255557 0.503885 0.231794 0.087 Uiso 1 1 calc R . . . .
O2 O 0.3666(16) 0.4702(5) 0.2988(12) 0.078(5) Uani 1 1 d D U . . .
C9 C 0.338(3) 0.4312(8) 0.264(2) 0.058(7) Uani 0.77(3) 1 d D U P A 1
H9A H 0.310241 0.433426 0.206524 0.069 Uiso 0.77(3) 1 calc R . P A 1
H9B H 0.270055 0.417941 0.281557 0.069 Uiso 0.77(3) 1 calc R . P A 1
C10 C 0.463(2) 0.4071(8) 0.2898(19) 0.058(5) Uani 0.77(3) 1 d D U P A 1
H10A H 0.487915 0.404112 0.347067 0.070 Uiso 0.77(3) 1 calc R . P A 1
H10B H 0.449573 0.379973 0.266428 0.070 Uiso 0.77(3) 1 calc R . P A 1
C9A C 0.361(11) 0.437(3) 0.246(7) 0.058(7) Uani 0.23(3) 1 d D U P A 2
H9AA H 0.281343 0.442293 0.204109 0.069 Uiso 0.23(3) 1 calc R . P A 2
H9AB H 0.342562 0.413691 0.274527 0.069 Uiso 0.23(3) 1 calc R . P A 2
C10A C 0.452(5) 0.420(3) 0.202(4) 0.058(5) Uani 0.23(3) 1 d D U P A 2
H10C H 0.437368 0.391503 0.188803 0.070 Uiso 0.23(3) 1 calc R . P A 2
H10D H 0.451482 0.436053 0.154699 0.070 Uiso 0.23(3) 1 calc R . P A 2
O3 O 0.5630(14) 0.4277(4) 0.2659(8) 0.050(3) Uani 1 1 d D U . . .
C11 C 0.684(2) 0.4098(9) 0.3009(17) 0.049(5) Uani 0.74(3) 1 d D U P A 1
H11A H 0.744008 0.418508 0.271721 0.058 Uiso 0.74(3) 1 calc R . P A 1
H11B H 0.674138 0.380261 0.294782 0.058 Uiso 0.74(3) 1 calc R . P A 1
C12 C 0.742(5) 0.4187(6) 0.385(3) 0.045(14) Uani 0.74(3) 1 d D U P A 1
H12A H 0.695850 0.404107 0.416748 0.054 Uiso 0.74(3) 1 calc R . P A 1
H12B H 0.832543 0.409853 0.400390 0.054 Uiso 0.74(3) 1 calc R . P A 1
C11A C 0.602(9) 0.401(2) 0.329(3) 0.049(5) Uani 0.26(3) 1 d D U P A 2
H11C H 0.627420 0.374593 0.311167 0.058 Uiso 0.26(3) 1 calc R . P A 2
H11D H 0.531087 0.395770 0.352595 0.058 Uiso 0.26(3) 1 calc R . P A 2
C12A C 0.713(18) 0.4187(9) 0.388(10) 0.045(14) Uani 0.26(3) 1 d D U P A 2
H12C H 0.708132 0.408888 0.439400 0.054 Uiso 0.26(3) 1 calc R . P A 2
H12D H 0.790755 0.406669 0.379122 0.054 Uiso 0.26(3) 1 calc R . P A 2
O4 O 0.7347(17) 0.4606(4) 0.3957(8) 0.072(4) Uani 1 1 d D U . . .
C13 C 0.764(4) 0.4726(11) 0.4733(15) 0.037(12) Uani 0.65(3) 1 d D U P A 1
H13A H 0.842890 0.459048 0.503664 0.044 Uiso 0.65(3) 1 calc R . P A 1
H13B H 0.693509 0.465020 0.495612 0.044 Uiso 0.65(3) 1 calc R . P A 1
C14 C 0.783(3) 0.5192(8) 0.4776(17) 0.032(6) Uani 0.65(3) 1 d D U P A 1
H14A H 0.794586 0.528736 0.531507 0.039 Uiso 0.65(3) 1 calc R . P A 1
H14B H 0.860081 0.526616 0.461492 0.039 Uiso 0.65(3) 1 calc R . P A 1
C13A C 0.800(8) 0.477(3) 0.468(3) 0.037(12) Uani 0.35(3) 1 d D U P A 2
H13C H 0.881631 0.488872 0.464914 0.044 Uiso 0.35(3) 1 calc R . P A 2
H13D H 0.819476 0.455314 0.507718 0.044 Uiso 0.35(3) 1 calc R . P A 2
C14A C 0.713(6) 0.5094(13) 0.489(2) 0.032(6) Uani 0.35(3) 1 d D U P A 2
H14C H 0.636584 0.496576 0.499250 0.039 Uiso 0.35(3) 1 calc R . P A 2
H14D H 0.760037 0.523635 0.537270 0.039 Uiso 0.35(3) 1 calc R . P A 2
O5 O 0.6745(12) 0.5368(4) 0.4278(7) 0.040(3) Uani 1 1 d D U . . .
C15 C 0.3356(17) 0.7528(6) 0.7061(10) 0.034(3) Uani 1 1 d . U . . .
C16 C 0.2802(18) 0.7855(7) 0.7409(10) 0.037(4) Uani 1 1 d . U . . .
H16 H 0.233918 0.807769 0.713881 0.044 Uiso 1 1 calc R . . . .
C17 C 0.3071(17) 0.7783(6) 0.8217(10) 0.035(4) Uani 1 1 d . U . . .
H17 H 0.285699 0.795465 0.858651 0.042 Uiso 1 1 calc R . . . .
C18 C 0.3720(19) 0.7410(7) 0.8377(11) 0.040(4) Uani 1 1 d . U . . .
H18 H 0.399901 0.728298 0.887071 0.048 Uiso 1 1 calc R . . . .
C19 C 0.387(2) 0.7261(6) 0.7678(11) 0.038(4) Uani 1 1 d . U . . .
H19 H 0.427580 0.701358 0.762582 0.045 Uiso 1 1 calc R . . . .
C20 C 0.6346(16) 0.7814(5) 0.7512(10) 0.026(3) Uani 1 1 d . U . . .
C21 C 0.5649(18) 0.8193(5) 0.7361(11) 0.030(3) Uani 1 1 d . U . . .
H21 H 0.530113 0.831424 0.686708 0.035 Uiso 1 1 calc R . . . .
C22 C 0.5586(19) 0.8346(6) 0.8087(11) 0.038(4) Uani 1 1 d . U . . .
H22 H 0.520400 0.859395 0.816317 0.045 Uiso 1 1 calc R . . . .
C23 C 0.6175(17) 0.8077(7) 0.8672(11) 0.042(4) Uani 1 1 d . U . . .
H23 H 0.623865 0.810826 0.920891 0.050 Uiso 1 1 calc R . . . .
C24 C 0.6664(18) 0.7747(6) 0.8338(10) 0.034(4) Uani 1 1 d . U . . .
H24 H 0.711708 0.752343 0.861061 0.041 Uiso 1 1 calc R . . . .
C25 C 0.1800(17) 0.7236(6) 0.5647(10) 0.029(4) Uani 1 1 d . U . . .
C26 C 0.1213(17) 0.7000(6) 0.6071(11) 0.033(5) Uani 1 1 d . U . . .
H26 H 0.163596 0.694533 0.660043 0.039 Uiso 1 1 calc R . . . .
C27 C 0.0010(18) 0.6838(6) 0.5741(12) 0.040(5) Uani 1 1 d . U . . .
H27 H -0.040974 0.668925 0.605073 0.048 Uiso 1 1 calc R . . . .
C28 C -0.0585(18) 0.6897(6) 0.4941(13) 0.039(5) Uani 1 1 d . U . . .
H28 H -0.138138 0.677357 0.469705 0.047 Uiso 1 1 calc R . . . .
C29 C 0.0016(19) 0.7140(6) 0.4516(12) 0.039(5) Uani 1 1 d . U . . .
H29 H -0.039730 0.719458 0.398568 0.047 Uiso 1 1 calc R . . . .
C30 C 0.1197(19) 0.7302(6) 0.4853(11) 0.035(5) Uani 1 1 d . U . . .
H30 H 0.160943 0.745824 0.455043 0.042 Uiso 1 1 calc R . . . .
C31 C 0.3258(18) 0.7955(6) 0.5666(11) 0.034(4) Uani 1 1 d . U . . .
C32 C 0.4196(19) 0.8100(6) 0.5347(11) 0.034(4) Uani 1 1 d . U . . .
H32 H 0.488771 0.792931 0.533241 0.041 Uiso 1 1 calc R . . . .
C33 C 0.416(2) 0.8484(6) 0.5052(10) 0.040(5) Uani 1 1 d . U . . .
H33 H 0.483804 0.857716 0.485537 0.049 Uiso 1 1 calc R . . . .
C34 C 0.315(2) 0.8731(7) 0.5043(12) 0.048(5) Uani 1 1 d . U . . .
H34 H 0.311229 0.899442 0.483392 0.058 Uiso 1 1 calc R . . . .
C35 C 0.217(2) 0.8595(6) 0.5339(12) 0.049(5) Uani 1 1 d . U . . .
H35 H 0.147724 0.876530 0.534377 0.058 Uiso 1 1 calc R . . . .
C36 C 0.2228(18) 0.8207(6) 0.5630(11) 0.033(4) Uani 1 1 d . U . . .
H36 H 0.153904 0.811102 0.580955 0.040 Uiso 1 1 calc R . . . .
C37 C 0.7419(16) 0.7805(5) 0.6248(10) 0.024(4) Uani 1 1 d . U . . .
C38 C 0.7576(18) 0.7681(6) 0.5536(11) 0.032(4) Uani 1 1 d . U . . .
H38 H 0.725418 0.742697 0.533057 0.039 Uiso 1 1 calc R . . . .
C39 C 0.819(2) 0.7921(6) 0.5126(12) 0.041(5) Uani 1 1 d . U . . .
H39 H 0.826376 0.783171 0.463680 0.050 Uiso 1 1 calc R . . . .
C40 C 0.869(2) 0.8281(6) 0.5405(12) 0.040(5) Uani 1 1 d . U . . .
H40 H 0.913555 0.843874 0.512444 0.048 Uiso 1 1 calc R . . . .
C41 C 0.854(2) 0.8417(7) 0.6104(12) 0.047(6) Uani 1 1 d . U . . .
H41 H 0.883638 0.867597 0.629055 0.056 Uiso 1 1 calc R . . . .
C42 C 0.7960(18) 0.8177(6) 0.6528(11) 0.035(5) Uani 1 1 d . U . . .
H42 H 0.792286 0.826578 0.702538 0.042 Uiso 1 1 calc R . . . .
C43 C 0.7976(17) 0.7195(5) 0.7410(10) 0.026(4) Uani 1 1 d . U . . .
C44 C 0.771(2) 0.6875(6) 0.7836(10) 0.034(4) Uani 1 1 d . U . . .
H44 H 0.685681 0.678821 0.776013 0.041 Uiso 1 1 calc R . . . .
C45 C 0.870(2) 0.6680(6) 0.8372(11) 0.044(5) Uani 1 1 d . U . . .
H45 H 0.851031 0.646914 0.868003 0.053 Uiso 1 1 calc R . . . .
C46 C 0.994(2) 0.6789(7) 0.8460(13) 0.054(6) Uani 1 1 d . U . . .
H46 H 1.061496 0.665816 0.883375 0.065 Uiso 1 1 calc R . . . .
C47 C 1.0213(19) 0.7091(7) 0.8004(12) 0.045(5) Uani 1 1 d . U . . .
H47 H 1.107844 0.715348 0.803972 0.054 Uiso 1 1 calc R . . . .
C48 C 0.9246(18) 0.7304(6) 0.7496(11) 0.037(5) Uani 1 1 d . U . . .
H48 H 0.944371 0.752179 0.720755 0.044 Uiso 1 1 calc R . . . .
C49 C 0.685(2) 0.5360(6) 0.1847(12) 0.042(3) Uani 1 1 d . U . . .
C50 C 0.617(2) 0.5712(6) 0.2007(12) 0.044(4) Uani 1 1 d . U . . .
H50 H 0.662899 0.592973 0.229768 0.053 Uiso 1 1 calc R . . . .
C51 C 0.489(2) 0.5730(7) 0.1746(15) 0.062(7) Uani 1 1 d . U . . .
H51 H 0.448109 0.597323 0.181833 0.074 Uiso 1 1 calc R . . . .
C52 C 0.415(2) 0.5424(8) 0.1387(15) 0.065(6) Uani 1 1 d . U . . .
H52 H 0.324715 0.544669 0.125189 0.078 Uiso 1 1 calc R . . . .
C53 C 0.470(3) 0.5079(8) 0.1217(14) 0.068(6) Uani 1 1 d . U . . .
H53 H 0.420152 0.486654 0.093453 0.081 Uiso 1 1 calc R . . . .
C54 C 0.606(2) 0.5051(7) 0.1478(12) 0.052(4) Uani 1 1 d . U . . .
H54 H 0.644587 0.480533 0.139531 0.063 Uiso 1 1 calc R . . . .
C55 C 0.8614(19) 0.5455(5) 0.1113(11) 0.033(4) Uani 1 1 d . U . . .
C56 C 0.765(2) 0.5630(6) 0.0499(11) 0.039(5) Uani 1 1 d . U . . .
H56 H 0.683883 0.568717 0.057996 0.047 Uiso 1 1 calc R . . . .
C57 C 0.785(2) 0.5718(6) -0.0211(13) 0.051(5) Uani 1 1 d . U . . .
H57 H 0.716161 0.582817 -0.060793 0.061 Uiso 1 1 calc R . . . .
C58 C 0.900(3) 0.5654(7) -0.0364(13) 0.059(6) Uani 1 1 d . U . . .
H58 H 0.913944 0.572371 -0.084804 0.071 Uiso 1 1 calc R . . . .
C59 C 0.994(2) 0.5482(6) 0.0225(14) 0.054(6) Uani 1 1 d . U . . .
H59 H 1.074439 0.542839 0.013549 0.065 Uiso 1 1 calc R . . . .
C60 C 0.977(2) 0.5383(6) 0.0941(12) 0.040(5) Uani 1 1 d . U . . .
H60 H 1.045805 0.526420 0.132376 0.049 Uiso 1 1 calc R . . . .
C61 C 0.900(2) 0.4906(6) 0.2253(11) 0.037(4) Uani 1 1 d . U . . .
C62 C 0.889(2) 0.4585(6) 0.1715(12) 0.045(5) Uani 1 1 d . U . . .
H62 H 0.846929 0.463486 0.118272 0.054 Uiso 1 1 calc R . . . .
C63 C 0.935(3) 0.4212(7) 0.1925(15) 0.066(7) Uani 1 1 d . U . . .
H63 H 0.928187 0.401351 0.153356 0.079 Uiso 1 1 calc R . . . .
C64 C 0.992(2) 0.4111(7) 0.2692(15) 0.059(6) Uani 1 1 d . U . . .
H64 H 1.021721 0.384561 0.283701 0.071 Uiso 1 1 calc R . . . .
C65 C 1.005(2) 0.4412(7) 0.3238(14) 0.050(6) Uani 1 1 d . U . . .
H65 H 1.048449 0.435760 0.376625 0.060 Uiso 1 1 calc R . . . .
C66 C 0.9550(19) 0.4797(6) 0.3026(11) 0.039(5) Uani 1 1 d . U . . .
H66 H 0.958814 0.499065 0.342229 0.047 Uiso 1 1 calc R . . . .
C67 C 0.9173(19) 0.5694(6) 0.2619(12) 0.037(4) Uani 1 1 d . U . . .
C68 C 1.0184(18) 0.5922(6) 0.2502(12) 0.038(4) Uani 1 1 d . U . . .
H68 H 1.041451 0.589346 0.203032 0.045 Uiso 1 1 calc R . . . .
C69 C 1.0865(19) 0.6194(6) 0.3071(13) 0.046(5) Uani 1 1 d . U . . .
H69 H 1.153867 0.635089 0.298182 0.055 Uiso 1 1 calc R . . . .
C70 C 1.054(2) 0.6228(7) 0.3771(14) 0.058(6) Uani 1 1 d . U . . .
H70 H 1.099390 0.640459 0.416639 0.070 Uiso 1 1 calc R . . . .
C71 C 0.9545(17) 0.6003(6) 0.3880(14) 0.047(6) Uani 1 1 d . U . . .
H71 H 0.932749 0.602619 0.435703 0.056 Uiso 1 1 calc R . . . .
C72 C 0.8856(19) 0.5746(7) 0.3319(12) 0.048(6) Uani 1 1 d . U . . .
H72 H 0.815732 0.560132 0.340730 0.058 Uiso 1 1 calc R . . . .
B1 B 0.841(2) 0.5358(7) 0.1969(14) 0.037(3) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
S1 Pt1 S2 87.88(16) . . ?
S1 Pt1 P2 172.48(17) . . ?
P1 Pt1 S1 88.31(17) . . ?
P1 Pt1 S2 174.91(18) . . ?
P1 Pt1 P2 97.11(18) . . ?
P2 Pt1 S2 87.00(17) . . ?
C15 Fe1 C16 42.7(8) . . ?
C15 Fe1 C17 70.6(7) . . ?
C15 Fe1 C18 69.7(8) . . ?
C15 Fe1 C19 41.2(8) . . ?
C15 Fe1 C20 107.8(7) . . ?
C15 Fe1 C21 108.8(8) . . ?
C15 Fe1 C22 139.2(9) . . ?
C15 Fe1 C23 176.8(8) . . ?
C15 Fe1 C24 136.7(8) . . ?
C16 Fe1 C17 40.6(7) . . ?
C16 Fe1 C18 68.1(8) . . ?
C16 Fe1 C20 138.2(7) . . ?
C16 Fe1 C24 179.2(7) . . ?
C17 Fe1 C18 40.5(8) . . ?
C17 Fe1 C20 178.5(7) . . ?
C17 Fe1 C24 140.2(7) . . ?
C19 Fe1 C16 68.6(9) . . ?
C19 Fe1 C17 68.3(8) . . ?
C19 Fe1 C18 40.2(8) . . ?
C19 Fe1 C20 110.6(8) . . ?
C19 Fe1 C21 139.1(7) . . ?
C19 Fe1 C22 179.5(9) . . ?
C19 Fe1 C23 139.4(9) . . ?
C19 Fe1 C24 111.2(9) . . ?
C20 Fe1 C18 139.3(8) . . ?
C20 Fe1 C24 41.1(7) . . ?
C21 Fe1 C16 110.0(8) . . ?
C21 Fe1 C17 138.2(8) . . ?
C21 Fe1 C18 178.1(8) . . ?
C21 Fe1 C20 41.9(7) . . ?
C21 Fe1 C22 40.9(7) . . ?
C21 Fe1 C23 68.9(8) . . ?
C21 Fe1 C24 69.6(8) . . ?
C22 Fe1 C16 111.8(9) . . ?
C22 Fe1 C17 112.0(8) . . ?
C22 Fe1 C18 139.7(8) . . ?
C22 Fe1 C20 69.1(7) . . ?
C22 Fe1 C23 40.2(8) . . ?
C22 Fe1 C24 68.4(8) . . ?
C23 Fe1 C16 139.9(8) . . ?
C23 Fe1 C17 112.6(8) . . ?
C23 Fe1 C18 112.7(8) . . ?
C23 Fe1 C20 68.9(7) . . ?
C23 Fe1 C24 40.7(7) . . ?
C24 Fe1 C18 112.3(8) . . ?
C1 S1 Pt1 105.6(6) . . ?
C6 S2 Pt1 102.5(6) . . ?
C15 P1 Pt1 112.2(7) . . ?
C15 P1 C25 100.4(9) . . ?
C15 P1 C31 104.3(10) . . ?
C25 P1 Pt1 116.9(6) . . ?
C31 P1 Pt1 118.1(7) . . ?
C31 P1 C25 102.9(9) . . ?
C20 P2 Pt1 122.4(6) . . ?
C37 P2 Pt1 113.5(6) . . ?
C37 P2 C20 102.4(9) . . ?
C37 P2 C43 104.0(9) . . ?
C43 P2 Pt1 113.5(6) . . ?
C43 P2 C20 98.7(8) . . ?
O1 Na1 C9A 91.7(14) . . ?
O1 Na1 O3 132.7(6) . . ?
O1 Na1 O5 62.5(5) . . ?
O1 Na1 C49 116.5(6) . . ?
O1 Na1 C54 124.9(7) . . ?
O2 Na1 O1 65.0(5) . . ?
O2 Na1 C9A 27.5(12) . . ?
O2 Na1 O3 68.6(5) . . ?
O2 Na1 O5 114.2(6) . . ?
O2 Na1 C49 132.9(7) . . ?
O2 Na1 C54 109.8(7) . . ?
O3 Na1 C9A 44.1(19) . . ?
O3 Na1 O5 135.1(6) . . ?
O3 Na1 C49 101.1(6) . . ?
O3 Na1 C54 78.8(6) . . ?
O4 Na1 O1 117.7(6) . . ?
O4 Na1 O2 108.4(7) . . ?
O4 Na1 C9A 103(3) . . ?
O4 Na1 O3 69.6(5) . . ?
O4 Na1 O5 67.3(5) . . ?
O4 Na1 C49 110.1(7) . . ?
O4 Na1 C54 115.6(7) . . ?
O5 Na1 C9A 138(2) . . ?
O5 Na1 C49 105.0(5) . . ?
O5 Na1 C54 132.0(6) . . ?
C49 Na1 C9A 116(2) . . ?
C54 Na1 C9A 90(2) . . ?
C54 Na1 C49 27.0(5) . . ?
C2 C1 S1 119.2(14) . . ?
C6 C1 S1 119.8(14) . . ?
C6 C1 C2 120.9(17) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.3(17) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 C4 118.8(17) . . ?
C2 C3 O1 127.0(17) . . ?
O1 C3 C4 114.2(17) . . ?
C3 C4 C5 121.1(18) . . ?
O5 C4 C3 115.9(17) . . ?
O5 C4 C5 122.9(17) . . ?
C4 C5 H5 121.5 . . ?
C4 C5 C6 117.0(18) . . ?
C6 C5 H5 121.5 . . ?
C1 C6 S2 124.0(14) . . ?
C1 C6 C5 120.6(17) . . ?
C5 C6 S2 115.1(13) . . ?
C3 O1 Na1 124.1(11) . . ?
C3 O1 C7 117.7(15) . . ?
C7 O1 Na1 117.9(11) . . ?
O1 C7 H7A 109.7 . . ?
O1 C7 H7B 109.7 . . ?
O1 C7 C8 109.7(18) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
C7 C8 H8A 107.7 . . ?
C7 C8 H8B 107.7 . . ?
H8A C8 H8B 107.1 . . ?
O2 C8 C7 118(2) . . ?
O2 C8 H8A 107.7 . . ?
O2 C8 H8B 107.7 . . ?
C8 O2 Na1 113.1(15) . . ?
C8 O2 C9 119(2) . . ?
C8 O2 C9A 122(6) . . ?
C9 O2 Na1 117.3(16) . . ?
C9A O2 Na1 101(4) . . ?
O2 C9 H9A 110.5 . . ?
O2 C9 H9B 110.5 . . ?
O2 C9 C10 106(2) . . ?
H9A C9 H9B 108.7 . . ?
C10 C9 H9A 110.5 . . ?
C10 C9 H9B 110.5 . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
O3 C10 C9 110(2) . . ?
O3 C10 H10A 109.7 . . ?
O3 C10 H10B 109.7 . . ?
Na1 C9A H9AA 124.8 . . ?
Na1 C9A H9AB 126.5 . . ?
O2 C9A Na1 51(3) . . ?
O2 C9A H9AA 103.5 . . ?
O2 C9A H9AB 103.5 . . ?
O2 C9A C10A 135(7) . . ?
H9AA C9A H9AB 105.3 . . ?
C10A C9A Na1 84(4) . . ?
C10A C9A H9AA 103.5 . . ?
C10A C9A H9AB 103.5 . . ?
C9A C10A H10C 113.2 . . ?
C9A C10A H10D 113.2 . . ?
H10C C10A H10D 110.5 . . ?
O3 C10A C9A 93(7) . . ?
O3 C10A H10C 113.2 . . ?
O3 C10A H10D 113.2 . . ?
C10 O3 Na1 110.7(14) . . ?
C10A O3 Na1 111(4) . . ?
C11 O3 Na1 108.1(14) . . ?
C11 O3 C10 111(2) . . ?
C11A O3 Na1 114(3) . . ?
C11A O3 C10A 122(6) . . ?
O3 C11 H11A 108.2 . . ?
O3 C11 H11B 108.2 . . ?
O3 C11 C12 117(3) . . ?
H11A C11 H11B 107.3 . . ?
C12 C11 H11A 108.2 . . ?
C12 C11 H11B 108.2 . . ?
C11 C12 H12A 110.1 . . ?
C11 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
O4 C12 C11 108(3) . . ?
O4 C12 H12A 110.1 . . ?
O4 C12 H12B 110.1 . . ?
O3 C11A H11C 110.0 . . ?
O3 C11A H11D 110.0 . . ?
O3 C11A C12A 108(8) . . ?
H11C C11A H11D 108.4 . . ?
C12A C11A H11C 110.0 . . ?
C12A C11A H11D 110.0 . . ?
C11A C12A H12C 106.5 . . ?
C11A C12A H12D 106.5 . . ?
H12C C12A H12D 106.5 . . ?
O4 C12A C11A 123(6) . . ?
O4 C12A H12C 106.5 . . ?
O4 C12A H12D 106.5 . . ?
C12 O4 Na1 119.2(16) . . ?
C12A O4 Na1 113(4) . . ?
C13 O4 Na1 116.5(17) . . ?
C13 O4 C12 115(3) . . ?
C13A O4 Na1 121(3) . . ?
C13A O4 C12A 120(7) . . ?
O4 C13 H13A 109.9 . . ?
O4 C13 H13B 109.9 . . ?
O4 C13 C14 109(3) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
C13 C14 H14A 110.1 . . ?
C13 C14 H14B 110.1 . . ?
H14A C14 H14B 108.5 . . ?
O5 C14 C13 108(2) . . ?
O5 C14 H14A 110.1 . . ?
O5 C14 H14B 110.1 . . ?
O4 C13A H13C 110.1 . . ?
O4 C13A H13D 110.1 . . ?
O4 C13A C14A 108(4) . . ?
H13C C13A H13D 108.5 . . ?
C14A C13A H13C 110.1 . . ?
C14A C13A H13D 110.1 . . ?
C13A C14A H14C 109.9 . . ?
C13A C14A H14D 109.9 . . ?
H14C C14A H14D 108.3 . . ?
O5 C14A C13A 109(5) . . ?
O5 C14A H14C 109.9 . . ?
O5 C14A H14D 109.9 . . ?
C4 O5 Na1 120.4(11) . . ?
C4 O5 C14 122.5(18) . . ?
C4 O5 C14A 109(2) . . ?
C14 O5 Na1 115.7(14) . . ?
C14A O5 Na1 109(3) . . ?
P1 C15 Fe1 124.4(10) . . ?
C16 C15 Fe1 70.0(11) . . ?
C16 C15 P1 130.5(15) . . ?
C19 C15 Fe1 69.9(11) . . ?
C19 C15 P1 124.6(16) . . ?
C19 C15 C16 104.9(16) . . ?
Fe1 C16 H16 128.2 . . ?
C15 C16 Fe1 67.3(10) . . ?
C15 C16 H16 125.7 . . ?
C17 C16 Fe1 70.3(11) . . ?
C17 C16 C15 108.5(18) . . ?
C17 C16 H16 125.7 . . ?
Fe1 C17 H17 126.3 . . ?
C16 C17 Fe1 69.1(11) . . ?
C16 C17 H17 126.1 . . ?
C16 C17 C18 107.8(17) . . ?
C18 C17 Fe1 70.1(12) . . ?
C18 C17 H17 126.1 . . ?
Fe1 C18 H18 127.9 . . ?
C17 C18 Fe1 69.4(12) . . ?
C17 C18 H18 126.1 . . ?
C19 C18 Fe1 68.0(12) . . ?
C19 C18 C17 107.7(18) . . ?
C19 C18 H18 126.1 . . ?
Fe1 C19 H19 126.6 . . ?
C15 C19 Fe1 68.8(12) . . ?
C15 C19 H19 124.5 . . ?
C18 C19 Fe1 71.7(12) . . ?
C18 C19 C15 111.0(19) . . ?
C18 C19 H19 124.5 . . ?
P2 C20 Fe1 124.5(10) . . ?
C21 C20 Fe1 67.9(10) . . ?
C21 C20 P2 126.3(13) . . ?
C24 C20 Fe1 69.6(10) . . ?
C24 C20 P2 126.9(14) . . ?
C24 C20 C21 106.8(15) . . ?
Fe1 C21 H21 125.4 . . ?
C20 C21 Fe1 70.1(11) . . ?
C20 C21 H21 126.4 . . ?
C22 C21 Fe1 69.7(11) . . ?
C22 C21 C20 107.2(16) . . ?
C22 C21 H21 126.4 . . ?
Fe1 C22 H22 126.9 . . ?
C21 C22 Fe1 69.3(11) . . ?
C21 C22 H22 125.4 . . ?
C23 C22 Fe1 70.0(12) . . ?
C23 C22 C21 109.2(17) . . ?
C23 C22 H22 125.4 . . ?
Fe1 C23 H23 125.7 . . ?
C22 C23 Fe1 69.9(11) . . ?
C22 C23 H23 125.4 . . ?
C22 C23 C24 109.2(17) . . ?
C24 C23 Fe1 70.6(11) . . ?
C24 C23 H23 125.4 . . ?
Fe1 C24 H24 127.4 . . ?
C20 C24 Fe1 69.3(10) . . ?
C20 C24 H24 126.2 . . ?
C23 C24 Fe1 68.6(11) . . ?
C23 C24 C20 107.6(17) . . ?
C23 C24 H24 126.2 . . ?
C26 C25 P1 121.8(14) . . ?
C26 C25 C30 119.4(18) . . ?
C30 C25 P1 118.8(15) . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.1(18) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.4(19) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 120.6 . . ?
C29 C28 C27 118.8(19) . . ?
C29 C28 H28 120.6 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 120.9(19) . . ?
C30 C29 H29 119.5 . . ?
C25 C30 H30 119.9 . . ?
C29 C30 C25 120.1(19) . . ?
C29 C30 H30 119.9 . . ?
C32 C31 P1 119.7(15) . . ?
C36 C31 P1 123.8(16) . . ?
C36 C31 C32 116.5(19) . . ?
C31 C32 H32 118.8 . . ?
C33 C32 C31 122(2) . . ?
C33 C32 H32 118.8 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 120(2) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 120(2) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119(2) . . ?
C36 C35 H35 120.3 . . ?
C31 C36 H36 119.0 . . ?
C35 C36 C31 122(2) . . ?
C35 C36 H36 119.0 . . ?
C38 C37 P2 120.1(14) . . ?
C38 C37 C42 116.2(17) . . ?
C42 C37 P2 123.6(14) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 C37 121.1(18) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.4(19) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 H40 120.4 . . ?
C39 C40 C41 119.2(19) . . ?
C41 C40 H40 120.4 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120(2) . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 119.1 . . ?
C41 C42 C37 121.9(18) . . ?
C41 C42 H42 119.1 . . ?
C44 C43 P2 119.3(15) . . ?
C44 C43 C48 119.1(18) . . ?
C48 C43 P2 121.5(15) . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120(2) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120(2) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 120.2 . . ?
C45 C46 C47 120(2) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 119.5 . . ?
C46 C47 C48 121(2) . . ?
C48 C47 H47 119.5 . . ?
C43 C48 H48 120.3 . . ?
C47 C48 C43 119(2) . . ?
C47 C48 H48 120.3 . . ?
C50 C49 Na1 82.1(12) . . ?
C50 C49 B1 122.7(18) . . ?
C54 C49 Na1 73.6(13) . . ?
C54 C49 C50 114(2) . . ?
C54 C49 B1 123(2) . . ?
B1 C49 Na1 120.3(13) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120(2) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 118.0 . . ?
C50 C51 C52 124(3) . . ?
C52 C51 H51 118.0 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120(2) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 121.2 . . ?
C52 C53 C54 118(2) . . ?
C54 C53 H53 121.2 . . ?
Na1 C54 H54 105.3 . . ?
C49 C54 Na1 79.5(13) . . ?
C49 C54 C53 124(2) . . ?
C49 C54 H54 118.0 . . ?
C53 C54 Na1 86.3(14) . . ?
C53 C54 H54 118.0 . . ?
C56 C55 B1 122.9(18) . . ?
C60 C55 C56 114.8(18) . . ?
C60 C55 B1 122.3(18) . . ?
C55 C56 H56 119.0 . . ?
C57 C56 C55 122(2) . . ?
C57 C56 H56 119.0 . . ?
C56 C57 H57 118.8 . . ?
C58 C57 C56 122(2) . . ?
C58 C57 H57 118.8 . . ?
C57 C58 H58 122.0 . . ?
C59 C58 C57 116(2) . . ?
C59 C58 H58 122.0 . . ?
C58 C59 H59 118.4 . . ?
C58 C59 C60 123(2) . . ?
C60 C59 H59 118.4 . . ?
C55 C60 H60 119.3 . . ?
C59 C60 C55 121(2) . . ?
C59 C60 H60 119.3 . . ?
C62 C61 B1 121.3(18) . . ?
C66 C61 C62 114.2(18) . . ?
C66 C61 B1 124.3(18) . . ?
C61 C62 H62 118.5 . . ?
C63 C62 C61 123(2) . . ?
C63 C62 H62 118.5 . . ?
C62 C63 H63 119.0 . . ?
C62 C63 C64 122(2) . . ?
C64 C63 H63 119.0 . . ?
C63 C64 H64 121.4 . . ?
C65 C64 C63 117(2) . . ?
C65 C64 H64 121.4 . . ?
C64 C65 H65 119.5 . . ?
C64 C65 C66 121(2) . . ?
C66 C65 H65 119.5 . . ?
C61 C66 C65 122(2) . . ?
C61 C66 H66 118.9 . . ?
C65 C66 H66 118.9 . . ?
C68 C67 C72 117.8(19) . . ?
C68 C67 B1 121.3(19) . . ?
C72 C67 B1 120.9(18) . . ?
C67 C68 H68 119.4 . . ?
C67 C68 C69 121(2) . . ?
C69 C68 H68 119.4 . . ?
C68 C69 H69 120.5 . . ?
C70 C69 C68 119(2) . . ?
C70 C69 H69 120.5 . . ?
C69 C70 H70 120.3 . . ?
C71 C70 C69 119(2) . . ?
C71 C70 H70 120.3 . . ?
C70 C71 H71 119.1 . . ?
C70 C71 C72 122(2) . . ?
C72 C71 H71 119.1 . . ?
C67 C72 H72 119.6 . . ?
C71 C72 C67 121(2) . . ?
C71 C72 H72 119.6 . . ?
C49 B1 C61 109.8(17) . . ?
C49 B1 C67 112.5(17) . . ?
C55 B1 C49 105.9(17) . . ?
C55 B1 C61 109.1(17) . . ?
C55 B1 C67 110.7(17) . . ?
C61 B1 C67 108.8(17) . . ?
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
Pt1 S1 2.299(4) . ?
Pt1 S2 2.336(5) . ?
Pt1 P1 2.258(5) . ?
Pt1 P2 2.301(5) . ?
Fe1 C15 1.995(19) . ?
Fe1 C16 2.031(19) . ?
Fe1 C17 2.05(2) . ?
Fe1 C18 2.06(2) . ?
Fe1 C19 2.01(2) . ?
Fe1 C20 2.053(18) . ?
Fe1 C21 2.02(2) . ?
Fe1 C22 2.03(2) . ?
Fe1 C23 2.030(19) . ?
Fe1 C24 2.056(19) . ?
S1 C1 1.777(19) . ?
S2 C6 1.787(18) . ?
P1 C15 1.796(18) . ?
P1 C25 1.853(19) . ?
P1 C31 1.81(2) . ?
P2 C20 1.819(18) . ?
P2 C37 1.800(19) . ?
P2 C43 1.815(18) . ?
Na1 O1 2.443(16) . ?
Na1 O2 2.433(17) . ?
Na1 C9A 3.06(8) . ?
Na1 O3 2.465(15) . ?
Na1 O4 2.396(16) . ?
Na1 O5 2.509(15) . ?
Na1 C49 3.01(2) . ?
Na1 C54 2.93(2) . ?
C1 C2 1.39(2) . ?
C1 C6 1.33(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.35(2) . ?
C3 C4 1.40(3) . ?
C3 O1 1.39(2) . ?
C4 C5 1.41(3) . ?
C4 O5 1.39(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.42(3) . ?
O1 C7 1.41(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.47(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 O2 1.27(3) . ?
O2 C9 1.44(2) . ?
O2 C9A 1.44(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.53(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 O3 1.45(2) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.53(5) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C10A O3 1.44(3) . ?
O3 C11 1.42(2) . ?
O3 C11A 1.42(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.49(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 O4 1.42(2) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C11A C12A 1.49(5) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C12A O4 1.42(3) . ?
O4 C13 1.40(2) . ?
O4 C13A 1.40(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.57(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 O5 1.40(2) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C13A C14A 1.56(4) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C14A O5 1.40(2) . ?
C15 C16 1.46(3) . ?
C15 C19 1.41(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.41(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.42(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.40(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.46(3) . ?
C20 C24 1.44(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.42(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.39(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.42(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.37(3) . ?
C25 C30 1.41(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.39(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.41(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.39(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.37(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.39(3) . ?
C31 C36 1.39(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.38(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.37(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.39(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.39(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.39(2) . ?
C37 C42 1.40(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.38(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.35(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.38(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.37(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.39(3) . ?
C43 C48 1.40(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.39(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.37(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.38(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.38(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.46(3) . ?
C49 C54 1.39(3) . ?
C49 B1 1.65(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.34(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.35(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.37(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.42(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.42(3) . ?
C55 C60 1.40(3) . ?
C55 B1 1.64(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.38(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.37(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.37(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.38(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.42(3) . ?
C61 C66 1.40(3) . ?
C61 B1 1.66(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.35(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.39(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.38(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.40(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.40(3) . ?
C67 C72 1.40(3) . ?
C67 B1 1.66(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.41(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.40(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.37(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.37(3) . ?
C72 H72 0.9500 . ?
