#------------------------------------------------------------------------------
#$Date: 2024-10-06 10:05:45 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295189 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/25/1572565.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_1572565
loop_
_publ_author_name
'Ota, Seiya'
'Soto, Miguel A.'
'Patrick, Brian O.'
'Kamal, Saeid'
'Lelj, Francesco'
'MacLachlan, Mark J.'
_publ_section_title
;
 π-Extended ligands with dual-binding behavior: hindered rotation
 unlocks unexpected reactivity in cyclometalated Pt complexes.
;
_journal_issue                   36
_journal_name_full               'Chemical science'
_journal_page_first              14644
_journal_page_last               14650
_journal_paper_doi               10.1039/d4sc04799k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C30 H20 Cl2 N2 Pt, 0.5(C H2 Cl2), 0.25[]'
_chemical_formula_sum            'C30.5 H21 Cl3 N2 Pt'
_chemical_formula_weight         716.93
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-05
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-21 deposited with the CCDC.	2024-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                104.299(2)
_cell_angle_beta                 95.141(2)
_cell_angle_gamma                106.641(2)
_cell_formula_units_Z            4
_cell_length_a                   11.7578(7)
_cell_length_b                   11.7959(8)
_cell_length_c                   21.4886(13)
_cell_measurement_reflns_used    6719
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.17
_cell_volume                     2725.5(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'Bruker D8 Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9886
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.408
_diffrn_reflns_theta_min         1.835
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_type              'sealed X-ray tube'
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.465
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0670 before and 0.0479 after correction.
 
For component 2:
 wR2(int) was 0.0879 before and 0.0635 after correction.
 
For component 3:
 wR2(int) was 0.1115 before and 0.0870 after correction.
 The Ratio of minimum to maximum transmission is 0.77.

Final HKLF 4 output contains 113570 reflections, Rint = 0.1039
 (36409 with I > 3sig(I), Rint = 0.0580)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_description       plate
_exptl_crystal_F_000             1388
_exptl_crystal_recrystallization_method
'The material was recrystallised from DCM by slow evaporation'
_exptl_crystal_size_max          0.95
_exptl_crystal_size_mid          0.92
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.785
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         9886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0475
_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)+(0.0429P)²+6.9554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0994
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7028
_reflns_number_total             9886
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc04799k2.cif
_cod_data_source_block           mo_mm567_0m_a_sq
_cod_depositor_comments
'Adding full bibliography for 1572565--1572572.cif.'
_cod_original_formula_sum        'C30.50 H21 Cl3 N2 Pt'
_cod_database_code               1572565
_shelx_shelxl_version_number     2019/1
_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   0.947
_shelx_estimated_absorpt_t_min   0.078
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C31(H31), C32(H32), C33(H33), C34(H34),
 C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C46(H46), C47(H47),
  C48(H48), C49(H49), C52(H52), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a mylar loop oil'
_olex2_submission_original_sample_id NAPPtIV56
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.99262(3) 0.76256(3) 0.32569(2) 0.02088(10) Uani 1 1 d . . . . .
Cl1 Cl 1.11243(19) 0.97360(19) 0.33199(11) 0.0309(5) Uani 1 1 d . . . . .
Cl2 Cl 0.85606(18) 0.74743(19) 0.22963(10) 0.0274(5) Uani 1 1 d . . . . .
N1 N 1.0841(5) 0.6774(6) 0.2652(3) 0.0195(15) Uani 1 1 d . . . . .
N2 N 0.8967(6) 0.8423(6) 0.3874(3) 0.0240(16) Uani 1 1 d . . . . .
C1 C 1.1695(7) 0.7379(8) 0.2370(4) 0.026(2) Uani 1 1 d . . . . .
H1 H 1.190445 0.825244 0.247503 0.031 Uiso 1 1 calc R U . . .
C2 C 1.2282(7) 0.6796(8) 0.1938(4) 0.026(2) Uani 1 1 d . . . . .
H2 H 1.288735 0.725144 0.174840 0.031 Uiso 1 1 calc R U . . .
C3 C 1.1962(7) 0.5518(8) 0.1786(4) 0.029(2) Uani 1 1 d . . . . .
H3 H 1.235675 0.507963 0.149552 0.035 Uiso 1 1 calc R U . . .
C4 C 1.1058(7) 0.4896(8) 0.2066(4) 0.026(2) Uani 1 1 d . . . . .
H4 H 1.081770 0.402033 0.195003 0.031 Uiso 1 1 calc R U . . .
C5 C 1.0494(7) 0.5501(7) 0.2507(4) 0.0193(18) Uani 1 1 d . . . . .
C6 C 0.9482(7) 0.4994(7) 0.2828(4) 0.0203(18) Uani 1 1 d . . . . .
C7 C 0.8945(7) 0.3697(7) 0.2776(4) 0.0211(18) Uani 1 1 d . . . . .
C8 C 0.9499(8) 0.2792(8) 0.2601(4) 0.032(2) Uani 1 1 d . . . . .
H8 H 1.030766 0.302432 0.252802 0.038 Uiso 1 1 calc R U . . .
C9 C 0.8895(9) 0.1565(8) 0.2531(4) 0.035(2) Uani 1 1 d . . . . .
H9 H 0.928690 0.096448 0.240546 0.042 Uiso 1 1 calc R U . . .
C10 C 0.7698(9) 0.1198(9) 0.2647(4) 0.039(2) Uani 1 1 d . . . . .
H10 H 0.726954 0.035006 0.258120 0.047 Uiso 1 1 calc R U . . .
C11 C 0.7169(8) 0.2074(8) 0.2852(4) 0.034(2) Uani 1 1 d . . . . .
H11 H 0.636812 0.182129 0.293461 0.040 Uiso 1 1 calc R U . . .
C12 C 0.7756(7) 0.3345(8) 0.2948(4) 0.024(2) Uani 1 1 d . . . . .
C13 C 0.7256(8) 0.4252(8) 0.3215(4) 0.028(2) Uani 1 1 d . . . . .
H13 H 0.646499 0.400144 0.331144 0.033 Uiso 1 1 calc R U . . .
C14 C 0.7848(7) 0.5485(8) 0.3344(4) 0.0213(19) Uani 1 1 d . . . . .
H14 H 0.750517 0.608267 0.355582 0.026 Uiso 1 1 calc R U . . .
C15 C 0.8982(7) 0.5844(7) 0.3154(4) 0.0222(19) Uani 1 1 d . . . . .
C16 C 0.8509(8) 0.9225(8) 0.3682(4) 0.031(2) Uani 1 1 d . . . . .
H16 H 0.861513 0.934859 0.326792 0.037 Uiso 1 1 calc R U . . .
C17 C 0.7892(8) 0.9876(8) 0.4061(5) 0.037(2) Uani 1 1 d . . . . .
H17 H 0.756644 1.042857 0.391015 0.044 Uiso 1 1 calc R U . . .
C18 C 0.7760(8) 0.9708(8) 0.4660(4) 0.034(2) Uani 1 1 d . . . . .
H18 H 0.732798 1.013393 0.493019 0.041 Uiso 1 1 calc R U . . .
C19 C 0.8254(8) 0.8921(8) 0.4866(4) 0.032(2) Uani 1 1 d . . . . .
H19 H 0.819818 0.883435 0.529126 0.039 Uiso 1 1 calc R U . . .
C20 C 0.8841(7) 0.8239(7) 0.4463(4) 0.0220(19) Uani 1 1 d . . . . .
C21 C 0.9381(8) 0.7430(8) 0.4725(4) 0.029(2) Uani 1 1 d . . . . .
C22 C 0.8909(8) 0.6953(8) 0.5218(4) 0.034(2) Uani 1 1 d . . . . .
H22 H 0.814687 0.700500 0.530885 0.041 Uiso 1 1 calc R U . . .
C23 C 0.9514(9) 0.6409(9) 0.5579(4) 0.038(2) Uani 1 1 d . . . . .
H23 H 0.913110 0.602231 0.587779 0.045 Uiso 1 1 calc R U . . .
C24 C 1.0647(9) 0.6431(9) 0.5505(4) 0.040(2) Uani 1 1 d . . . . .
H24 H 1.108428 0.612647 0.578091 0.048 Uiso 1 1 calc R U . . .
C25 C 1.1192(8) 0.6900(8) 0.5022(4) 0.028(2) Uani 1 1 d . . . . .
C26 C 1.2378(8) 0.6971(9) 0.4966(4) 0.035(2) Uani 1 1 d . . . . .
H26 H 1.282734 0.670934 0.525961 0.041 Uiso 1 1 calc R U . . .
C27 C 1.2901(8) 0.7405(9) 0.4500(5) 0.042(3) Uani 1 1 d . . . . .
H27 H 1.373763 0.754738 0.449859 0.050 Uiso 1 1 calc R U . . .
C28 C 1.2180(8) 0.7646(8) 0.4009(4) 0.031(2) Uani 1 1 d . . . . .
H28 H 1.251869 0.784562 0.364943 0.037 Uiso 1 1 calc R U . . .
C29 C 1.1013(7) 0.7594(8) 0.4046(4) 0.024(2) Uani 1 1 d . . . . .
C30 C 1.0516(8) 0.7315(8) 0.4587(4) 0.028(2) Uani 1 1 d . . . . .
Pt2 Pt 0.33717(3) 0.15041(3) 0.13461(2) 0.01929(10) Uani 1 1 d . . . . .
Cl3 Cl 0.39076(19) 0.01841(19) 0.19572(10) 0.0270(5) Uani 1 1 d . . . . .
Cl4 Cl 0.32526(17) 0.00096(19) 0.03019(10) 0.0251(5) Uani 1 1 d . . . . .
N3 N 0.1556(5) 0.0739(6) 0.1237(3) 0.0196(15) Uani 1 1 d . . . . .
N4 N 0.5159(5) 0.2393(6) 0.1416(3) 0.0185(15) Uani 1 1 d . . . . .
C31 C 0.1036(8) -0.0248(7) 0.1429(4) 0.029(2) Uani 1 1 d . . . . .
H31 H 0.152825 -0.056497 0.166756 0.035 Uiso 1 1 calc R U . . .
C32 C -0.0181(8) -0.0819(8) 0.1295(4) 0.033(2) Uani 1 1 d . . . . .
H32 H -0.054066 -0.149579 0.145552 0.039 Uiso 1 1 calc R U . . .
C33 C -0.0875(8) -0.0381(8) 0.0919(4) 0.033(2) Uani 1 1 d . . . . .
H33 H -0.172326 -0.077041 0.081050 0.040 Uiso 1 1 calc R U . . .
C34 C -0.0353(7) 0.0603(8) 0.0702(4) 0.026(2) Uani 1 1 d . . . . .
H34 H -0.083138 0.087974 0.043086 0.031 Uiso 1 1 calc R U . . .
C35 C 0.0889(7) 0.1207(7) 0.0879(4) 0.0180(18) Uani 1 1 d . . . . .
C36 C 0.1594(7) 0.2249(7) 0.0668(4) 0.0213(19) Uani 1 1 d . . . . .
C37 C 0.1114(7) 0.2879(7) 0.0264(4) 0.0229(19) Uani 1 1 d . . . . .
C38 C -0.0092(7) 0.2856(8) 0.0160(5) 0.030(2) Uani 1 1 d . . . . .
H38 H -0.063852 0.248180 0.040727 0.036 Uiso 1 1 calc R U . . .
C39 C -0.0492(8) 0.3359(9) -0.0287(5) 0.038(2) Uani 1 1 d . . . . .
H39 H -0.131308 0.332370 -0.034918 0.045 Uiso 1 1 calc R U . . .
C40 C 0.0310(9) 0.3943(9) -0.0666(5) 0.042(3) Uani 1 1 d . . . . .
H40 H 0.001804 0.424111 -0.099843 0.051 Uiso 1 1 calc R U . . .
C41 C 0.1486(8) 0.4055(8) -0.0536(4) 0.031(2) Uani 1 1 d . . . . .
H41 H 0.203407 0.448413 -0.076369 0.037 Uiso 1 1 calc R U . . .
C42 C 0.1919(7) 0.3557(7) -0.0076(4) 0.025(2) Uani 1 1 d . . . . .
C43 C 0.3167(8) 0.3700(7) 0.0057(4) 0.025(2) Uani 1 1 d . . . . .
H43 H 0.370013 0.415566 -0.016687 0.030 Uiso 1 1 calc R U . . .
C44 C 0.3627(7) 0.3217(7) 0.0488(4) 0.0195(18) Uani 1 1 d . . . . .
H44 H 0.447061 0.336446 0.057659 0.023 Uiso 1 1 calc R U . . .
C45 C 0.2846(7) 0.2492(7) 0.0806(4) 0.0195(18) Uani 1 1 d . . . . .
C46 C 0.5842(7) 0.1712(8) 0.1165(4) 0.026(2) Uani 1 1 d . . . . .
H46 H 0.548057 0.084146 0.100398 0.031 Uiso 1 1 calc R U . . .
C47 C 0.7020(7) 0.2206(8) 0.1129(4) 0.028(2) Uani 1 1 d . . . . .
H47 H 0.747208 0.169150 0.095278 0.034 Uiso 1 1 calc R U . . .
C48 C 0.7544(7) 0.3463(8) 0.1353(4) 0.024(2) Uani 1 1 d . . . . .
H48 H 0.835533 0.383962 0.131494 0.029 Uiso 1 1 calc R U . . .
C49 C 0.6874(7) 0.4167(8) 0.1633(4) 0.0222(19) Uani 1 1 d . . . . .
H49 H 0.723613 0.503511 0.180629 0.027 Uiso 1 1 calc R U . . .
C50 C 0.5668(7) 0.3625(8) 0.1665(4) 0.024(2) Uani 1 1 d . . . . .
C51 C 0.5022(7) 0.4437(8) 0.2019(4) 0.0232(19) Uani 1 1 d . . . . .
C52 C 0.5487(8) 0.5710(8) 0.2116(5) 0.034(2) Uani 1 1 d . . . . .
H52 H 0.603978 0.601570 0.185406 0.040 Uiso 1 1 calc R U . . .
C53 C 0.5156(8) 0.6546(8) 0.2592(5) 0.035(2) Uani 1 1 d . . . . .
H53 H 0.546176 0.740584 0.263870 0.042 Uiso 1 1 calc R U . . .
C54 C 0.4395(8) 0.6125(9) 0.2988(5) 0.038(2) Uani 1 1 d . . . . .
H54 H 0.422754 0.670248 0.333174 0.045 Uiso 1 1 calc R U . . .
C55 C 0.3847(7) 0.4841(8) 0.2896(4) 0.0244(19) Uani 1 1 d . . . . .
C56 C 0.3061(8) 0.4393(10) 0.3292(4) 0.036(2) Uani 1 1 d . . . . .
H56 H 0.291897 0.495810 0.365231 0.043 Uiso 1 1 calc R U . . .
C57 C 0.2496(8) 0.3170(9) 0.3174(4) 0.034(2) Uani 1 1 d . . . . .
H57 H 0.201185 0.287850 0.346782 0.041 Uiso 1 1 calc R U . . .
C58 C 0.2624(7) 0.2333(8) 0.2618(4) 0.029(2) Uani 1 1 d . . . . .
H58 H 0.217929 0.148245 0.252600 0.034 Uiso 1 1 calc R U . . .
C59 C 0.3392(7) 0.2717(8) 0.2195(4) 0.0224(19) Uani 1 1 d . . . . .
C60 C 0.4091(7) 0.3965(8) 0.2361(4) 0.027(2) Uani 1 1 d . . . . .
Cl5 Cl 0.6070(2) 0.3267(2) -0.04545(12) 0.0417(6) Uani 1 1 d . . . . .
Cl6 Cl 0.3837(2) 0.1791(2) -0.13620(12) 0.0424(6) Uani 1 1 d . . . . .
C61 C 0.5002(8) 0.1772(8) -0.0788(5) 0.033(2) Uani 1 1 d . . . . .
H61A H 0.541035 0.119429 -0.100327 0.040 Uiso 1 1 calc R U . . .
H61B H 0.465207 0.147375 -0.043347 0.040 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
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
Cl2 Pt1 Cl1 92.06(7) . . ?
N1 Pt1 Cl1 96.27(19) . . ?
N1 Pt1 Cl2 88.00(19) . . ?
N1 Pt1 N2 177.8(3) . . ?
N1 Pt1 C15 80.2(3) . . ?
N1 Pt1 C29 90.3(3) . . ?
N2 Pt1 Cl1 85.92(19) . . ?
N2 Pt1 Cl2 92.3(2) . . ?
N2 Pt1 C29 89.3(3) . . ?
C15 Pt1 Cl1 176.3(2) . . ?
C15 Pt1 Cl2 86.8(2) . . ?
C15 Pt1 N2 97.6(3) . . ?
C15 Pt1 C29 88.4(3) . . ?
C29 Pt1 Cl1 92.6(2) . . ?
C29 Pt1 Cl2 175.2(2) . . ?
C1 N1 Pt1 122.9(5) . . ?
C1 N1 C5 120.5(7) . . ?
C5 N1 Pt1 116.4(5) . . ?
C16 N2 Pt1 116.2(6) . . ?
C16 N2 C20 119.9(7) . . ?
C20 N2 Pt1 123.8(5) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.0(8) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 117.9(8) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.7(8) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.4(8) . . ?
C5 C4 H4 118.8 . . ?
N1 C5 C6 112.7(6) . . ?
C4 C5 N1 117.4(7) . . ?
C4 C5 C6 129.8(7) . . ?
C7 C6 C5 125.0(7) . . ?
C15 C6 C5 115.1(7) . . ?
C15 C6 C7 119.6(7) . . ?
C8 C7 C6 125.3(8) . . ?
C8 C7 C12 118.5(8) . . ?
C12 C7 C6 116.1(7) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.3(8) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.4(8) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.0(9) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 118.5 . . ?
C10 C11 C12 123.0(9) . . ?
C12 C11 H11 118.5 . . ?
C11 C12 C7 117.4(8) . . ?
C13 C12 C7 119.7(7) . . ?
C13 C12 C11 122.9(8) . . ?
C12 C13 H13 118.4 . . ?
C14 C13 C12 123.1(8) . . ?
C14 C13 H13 118.4 . . ?
C13 C14 H14 121.0 . . ?
C13 C14 C15 117.9(7) . . ?
C15 C14 H14 121.0 . . ?
C6 C15 Pt1 114.7(6) . . ?
C6 C15 C14 122.1(7) . . ?
C14 C15 Pt1 122.9(6) . . ?
N2 C16 H16 118.7 . . ?
N2 C16 C17 122.7(9) . . ?
C17 C16 H16 118.7 . . ?
C16 C17 H17 120.8 . . ?
C18 C17 C16 118.4(8) . . ?
C18 C17 H17 120.8 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.3(8) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.2(8) . . ?
C20 C19 H19 119.4 . . ?
N2 C20 C19 118.5(7) . . ?
N2 C20 C21 123.1(7) . . ?
C19 C20 C21 118.2(8) . . ?
C22 C21 C20 119.7(8) . . ?
C22 C21 C30 117.7(8) . . ?
C30 C21 C20 121.4(8) . . ?
C21 C22 H22 118.7 . . ?
C23 C22 C21 122.5(9) . . ?
C23 C22 H22 118.7 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.9(9) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 120.9(9) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C30 119.6(8) . . ?
C26 C25 C24 120.7(8) . . ?
C26 C25 C30 119.7(8) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(9) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.2(9) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.3(8) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 Pt1 119.7(6) . . ?
C28 C29 C30 119.3(8) . . ?
C30 C29 Pt1 120.2(6) . . ?
C21 C30 C25 118.3(8) . . ?
C29 C30 C21 123.5(8) . . ?
C29 C30 C25 118.2(8) . . ?
Cl3 Pt2 Cl4 91.74(7) . . ?
N3 Pt2 Cl3 96.57(19) . . ?
N3 Pt2 Cl4 86.94(19) . . ?
N3 Pt2 N4 174.5(2) . . ?
N4 Pt2 Cl3 88.86(18) . . ?
N4 Pt2 Cl4 93.54(19) . . ?
C45 Pt2 Cl3 176.3(2) . . ?
C45 Pt2 Cl4 85.7(2) . . ?
C45 Pt2 N3 80.6(3) . . ?
C45 Pt2 N4 94.0(3) . . ?
C45 Pt2 C59 93.3(3) . . ?
C59 Pt2 Cl3 89.2(2) . . ?
C59 Pt2 Cl4 177.5(2) . . ?
C59 Pt2 N3 90.7(3) . . ?
C59 Pt2 N4 88.8(3) . . ?
C31 N3 Pt2 123.2(6) . . ?
C31 N3 C35 121.0(7) . . ?
C35 N3 Pt2 115.3(5) . . ?
C46 N4 Pt2 117.5(5) . . ?
C50 N4 Pt2 123.4(5) . . ?
C50 N4 C46 119.0(7) . . ?
N3 C31 H31 118.9 . . ?
N3 C31 C32 122.2(9) . . ?
C32 C31 H31 118.9 . . ?
C31 C32 H32 121.1 . . ?
C31 C32 C33 117.9(8) . . ?
C33 C32 H32 121.1 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(8) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 119.9(8) . . ?
C35 C34 H34 120.0 . . ?
N3 C35 C34 118.3(7) . . ?
N3 C35 C36 114.9(7) . . ?
C34 C35 C36 126.6(7) . . ?
C37 C36 C35 126.0(7) . . ?
C45 C36 C35 113.7(7) . . ?
C45 C36 C37 119.6(7) . . ?
C38 C37 C36 125.5(8) . . ?
C38 C37 C42 116.8(8) . . ?
C42 C37 C36 117.7(7) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 C37 121.2(9) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 121.0(9) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 120.9 . . ?
C41 C40 C39 118.2(9) . . ?
C41 C40 H40 120.9 . . ?
C40 C41 H41 119.2 . . ?
C40 C41 C42 121.7(9) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 C37 120.6(8) . . ?
C41 C42 C43 120.5(8) . . ?
C43 C42 C37 118.8(8) . . ?
C42 C43 H43 118.6 . . ?
C44 C43 C42 122.8(8) . . ?
C44 C43 H43 118.6 . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.6(8) . . ?
C45 C44 H44 120.2 . . ?
C36 C45 Pt2 115.0(6) . . ?
C36 C45 C44 120.5(7) . . ?
C44 C45 Pt2 123.6(6) . . ?
N4 C46 H46 118.3 . . ?
N4 C46 C47 123.3(8) . . ?
C47 C46 H46 118.3 . . ?
C46 C47 H47 120.6 . . ?
C46 C47 C48 118.7(8) . . ?
C48 C47 H47 120.6 . . ?
C47 C48 H48 120.7 . . ?
C47 C48 C49 118.7(7) . . ?
C49 C48 H48 120.7 . . ?
C48 C49 H49 119.5 . . ?
C48 C49 C50 120.9(8) . . ?
C50 C49 H49 119.5 . . ?
N4 C50 C49 119.2(7) . . ?
N4 C50 C51 122.8(7) . . ?
C49 C50 C51 117.8(7) . . ?
C52 C51 C50 118.8(7) . . ?
C52 C51 C60 119.5(8) . . ?
C60 C51 C50 120.7(8) . . ?
C51 C52 H52 119.2 . . ?
C51 C52 C53 121.5(9) . . ?
C53 C52 H52 119.2 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0(9) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 119.3 . . ?
C53 C54 C55 121.3(8) . . ?
C55 C54 H54 119.3 . . ?
C54 C55 C60 118.9(8) . . ?
C56 C55 C54 122.2(8) . . ?
C56 C55 C60 118.9(8) . . ?
C55 C56 H56 119.4 . . ?
C57 C56 C55 121.2(9) . . ?
C57 C56 H56 119.4 . . ?
C56 C57 H57 119.9 . . ?
C56 C57 C58 120.1(9) . . ?
C58 C57 H57 119.9 . . ?
C57 C58 H58 119.2 . . ?
C57 C58 C59 121.7(8) . . ?
C59 C58 H58 119.2 . . ?
C58 C59 Pt2 119.5(6) . . ?
C60 C59 Pt2 122.3(6) . . ?
C60 C59 C58 118.1(8) . . ?
C51 C60 C55 117.6(8) . . ?
C59 C60 C51 123.3(8) . . ?
C59 C60 C55 119.0(8) . . ?
Cl5 C61 H61A 109.5 . . ?
Cl5 C61 H61B 109.5 . . ?
Cl6 C61 Cl5 110.9(5) . . ?
Cl6 C61 H61A 109.5 . . ?
Cl6 C61 H61B 109.5 . . ?
H61A C61 H61B 108.0 . . ?
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 Cl1 2.448(2) . ?
Pt1 Cl2 2.435(2) . ?
Pt1 N1 2.020(6) . ?
Pt1 N2 2.043(7) . ?
Pt1 C15 2.022(8) . ?
Pt1 C29 2.045(8) . ?
N1 C1 1.340(10) . ?
N1 C5 1.383(10) . ?
N2 C16 1.341(10) . ?
N2 C20 1.351(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.372(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(11) . ?
C5 C6 1.481(11) . ?
C6 C7 1.450(11) . ?
C6 C15 1.382(11) . ?
C7 C8 1.397(11) . ?
C7 C12 1.449(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.413(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.357(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.413(12) . ?
C12 C13 1.392(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.365(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.409(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.364(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.365(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.398(11) . ?
C20 C21 1.476(11) . ?
C21 C22 1.403(12) . ?
C21 C30 1.429(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.350(13) . ?
C24 H24 0.9500 . ?
C24 C25 1.411(13) . ?
C25 C26 1.391(12) . ?
C25 C30 1.436(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.352(13) . ?
C27 H27 0.9500 . ?
C27 C28 1.427(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.366(11) . ?
C29 C30 1.415(11) . ?
Pt2 Cl3 2.443(2) . ?
Pt2 Cl4 2.452(2) . ?
Pt2 N3 2.032(6) . ?
Pt2 N4 2.035(6) . ?
Pt2 C45 2.009(8) . ?
Pt2 C59 2.014(8) . ?
N3 C31 1.332(10) . ?
N3 C35 1.365(10) . ?
N4 C46 1.348(10) . ?
N4 C50 1.347(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.364(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(13) . ?
C33 H33 0.9500 . ?
C33 C34 1.360(12) . ?
C34 H34 0.9500 . ?
C34 C35 1.399(10) . ?
C35 C36 1.470(11) . ?
C36 C37 1.449(11) . ?
C36 C45 1.405(11) . ?
C37 C38 1.407(11) . ?
C37 C42 1.429(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.363(12) . ?
C39 H39 0.9500 . ?
C39 C40 1.438(13) . ?
C40 H40 0.9500 . ?
C40 C41 1.347(12) . ?
C41 H41 0.9500 . ?
C41 C42 1.398(12) . ?
C42 C43 1.422(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.349(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.412(11) . ?
C46 H46 0.9500 . ?
C46 C47 1.357(11) . ?
C47 H47 0.9500 . ?
C47 C48 1.372(12) . ?
C48 H48 0.9500 . ?
C48 C49 1.373(11) . ?
C49 H49 0.9500 . ?
C49 C50 1.394(11) . ?
C50 C51 1.495(11) . ?
C51 C52 1.397(12) . ?
C51 C60 1.430(11) . ?
C52 H52 0.9500 . ?
C52 C53 1.400(12) . ?
C53 H53 0.9500 . ?
C53 C54 1.365(12) . ?
C54 H54 0.9500 . ?
C54 C55 1.421(12) . ?
C55 C56 1.393(12) . ?
C55 C60 1.454(11) . ?
C56 H56 0.9500 . ?
C56 C57 1.351(13) . ?
C57 H57 0.9500 . ?
C57 C58 1.398(12) . ?
C58 H58 0.9500 . ?
C58 C59 1.402(12) . ?
C59 C60 1.401(11) . ?
Cl5 C61 1.774(9) . ?
Cl6 C61 1.768(9) . ?
C61 H61A 0.9900 . ?
C61 H61B 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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 N1 C1 C2 -177.2(6) . . . . ?
Pt1 N1 C5 C4 176.4(6) . . . . ?
Pt1 N1 C5 C6 0.5(8) . . . . ?
Pt1 N2 C16 C17 -176.8(7) . . . . ?
Pt1 N2 C20 C19 174.3(6) . . . . ?
Pt1 N2 C20 C21 -0.4(11) . . . . ?
Pt1 C29 C30 C21 -20.8(11) . . . . ?
Pt1 C29 C30 C25 159.6(6) . . . . ?
N1 C1 C2 C3 0.4(12) . . . . ?
N1 C5 C6 C7 -178.7(7) . . . . ?
N1 C5 C6 C15 6.5(10) . . . . ?
N2 C16 C17 C18 1.0(14) . . . . ?
N2 C20 C21 C22 -158.8(8) . . . . ?
N2 C20 C21 C30 34.1(12) . . . . ?
C1 N1 C5 C4 -0.1(11) . . . . ?
C1 N1 C5 C6 -175.9(7) . . . . ?
C1 C2 C3 C4 1.2(12) . . . . ?
C2 C3 C4 C5 -2.3(13) . . . . ?
C3 C4 C5 N1 1.7(12) . . . . ?
C3 C4 C5 C6 176.7(8) . . . . ?
C4 C5 C6 C7 6.1(13) . . . . ?
C4 C5 C6 C15 -168.7(8) . . . . ?
C5 N1 C1 C2 -1.0(12) . . . . ?
C5 C6 C7 C8 21.2(13) . . . . ?
C5 C6 C7 C12 -161.3(7) . . . . ?
C5 C6 C15 Pt1 -10.5(9) . . . . ?
C5 C6 C15 C14 163.9(7) . . . . ?
C6 C7 C8 C9 -176.6(8) . . . . ?
C6 C7 C12 C11 175.0(7) . . . . ?
C6 C7 C12 C13 -7.0(11) . . . . ?
C7 C6 C15 Pt1 174.4(6) . . . . ?
C7 C6 C15 C14 -11.2(12) . . . . ?
C7 C8 C9 C10 -0.9(14) . . . . ?
C7 C12 C13 C14 -1.9(13) . . . . ?
C8 C7 C12 C11 -7.4(11) . . . . ?
C8 C7 C12 C13 170.7(8) . . . . ?
C8 C9 C10 C11 -2.7(14) . . . . ?
C9 C10 C11 C12 0.9(14) . . . . ?
C10 C11 C12 C7 4.1(13) . . . . ?
C10 C11 C12 C13 -173.9(9) . . . . ?
C11 C12 C13 C14 176.0(8) . . . . ?
C12 C7 C8 C9 6.0(13) . . . . ?
C12 C13 C14 C15 4.7(13) . . . . ?
C13 C14 C15 Pt1 175.9(6) . . . . ?
C13 C14 C15 C6 2.1(12) . . . . ?
C15 C6 C7 C8 -164.2(8) . . . . ?
C15 C6 C7 C12 13.3(11) . . . . ?
C16 N2 C20 C19 -1.4(12) . . . . ?
C16 N2 C20 C21 -176.2(8) . . . . ?
C16 C17 C18 C19 1.0(14) . . . . ?
C17 C18 C19 C20 -3.2(14) . . . . ?
C18 C19 C20 N2 3.4(13) . . . . ?
C18 C19 C20 C21 178.5(8) . . . . ?
C19 C20 C21 C22 26.5(12) . . . . ?
C19 C20 C21 C30 -140.7(9) . . . . ?
C20 N2 C16 C17 -0.7(13) . . . . ?
C20 C21 C22 C23 -166.2(8) . . . . ?
C20 C21 C30 C25 157.9(8) . . . . ?
C20 C21 C30 C29 -21.8(13) . . . . ?
C21 C22 C23 C24 6.4(14) . . . . ?
C22 C21 C30 C25 -9.5(12) . . . . ?
C22 C21 C30 C29 170.8(8) . . . . ?
C22 C23 C24 C25 -5.8(14) . . . . ?
C23 C24 C25 C26 177.2(9) . . . . ?
C23 C24 C25 C30 -2.5(13) . . . . ?
C24 C25 C26 C27 179.2(9) . . . . ?
C24 C25 C30 C21 10.2(12) . . . . ?
C24 C25 C30 C29 -170.1(8) . . . . ?
C25 C26 C27 C28 -8.0(14) . . . . ?
C26 C25 C30 C21 -169.5(8) . . . . ?
C26 C25 C30 C29 10.2(12) . . . . ?
C26 C27 C28 C29 8.2(14) . . . . ?
C27 C28 C29 Pt1 -168.6(7) . . . . ?
C27 C28 C29 C30 1.0(13) . . . . ?
C28 C29 C30 C21 169.7(8) . . . . ?
C28 C29 C30 C25 -9.9(12) . . . . ?
C30 C21 C22 C23 1.4(13) . . . . ?
C30 C25 C26 C27 -1.1(14) . . . . ?
Pt2 N3 C31 C32 -173.5(6) . . . . ?
Pt2 N3 C35 C34 170.6(6) . . . . ?
Pt2 N3 C35 C36 -4.1(8) . . . . ?
Pt2 N4 C46 C47 174.1(7) . . . . ?
Pt2 N4 C50 C49 -173.5(6) . . . . ?
Pt2 N4 C50 C51 10.9(11) . . . . ?
Pt2 C59 C60 C51 -13.1(11) . . . . ?
Pt2 C59 C60 C55 165.1(6) . . . . ?
N3 C31 C32 C33 3.3(13) . . . . ?
N3 C35 C36 C37 177.5(7) . . . . ?
N3 C35 C36 C45 7.2(10) . . . . ?
N4 C46 C47 C48 -0.8(13) . . . . ?
N4 C50 C51 C52 -164.1(8) . . . . ?
N4 C50 C51 C60 27.9(12) . . . . ?
C31 N3 C35 C34 -1.7(11) . . . . ?
C31 N3 C35 C36 -176.4(7) . . . . ?
C31 C32 C33 C34 -1.2(13) . . . . ?
C32 C33 C34 C35 -2.2(13) . . . . ?
C33 C34 C35 N3 3.7(12) . . . . ?
C33 C34 C35 C36 177.7(8) . . . . ?
C34 C35 C36 C37 3.3(13) . . . . ?
C34 C35 C36 C45 -167.0(8) . . . . ?
C35 N3 C31 C32 -1.8(12) . . . . ?
C35 C36 C37 C38 19.5(13) . . . . ?
C35 C36 C37 C42 -158.7(8) . . . . ?
C35 C36 C45 Pt2 -7.0(8) . . . . ?
C35 C36 C45 C44 162.7(7) . . . . ?
C36 C37 C38 C39 -172.3(8) . . . . ?
C36 C37 C42 C41 171.9(7) . . . . ?
C36 C37 C42 C43 -7.2(11) . . . . ?
C37 C36 C45 Pt2 -177.9(6) . . . . ?
C37 C36 C45 C44 -8.3(11) . . . . ?
C37 C38 C39 C40 -0.6(14) . . . . ?
C37 C42 C43 C44 0.4(12) . . . . ?
C38 C37 C42 C41 -6.4(12) . . . . ?
C38 C37 C42 C43 174.4(7) . . . . ?
C38 C39 C40 C41 -4.5(14) . . . . ?
C39 C40 C41 C42 3.9(14) . . . . ?
C40 C41 C42 C37 1.6(13) . . . . ?
C40 C41 C42 C43 -179.3(8) . . . . ?
C41 C42 C43 C44 -178.7(8) . . . . ?
C42 C37 C38 C39 5.8(12) . . . . ?
C42 C43 C44 C45 2.7(12) . . . . ?
C43 C44 C45 Pt2 170.0(6) . . . . ?
C43 C44 C45 C36 1.3(11) . . . . ?
C45 C36 C37 C38 -170.7(8) . . . . ?
C45 C36 C37 C42 11.1(11) . . . . ?
C46 N4 C50 C49 2.5(12) . . . . ?
C46 N4 C50 C51 -173.1(8) . . . . ?
C46 C47 C48 C49 3.1(13) . . . . ?
C47 C48 C49 C50 -2.7(12) . . . . ?
C48 C49 C50 N4 -0.2(12) . . . . ?
C48 C49 C50 C51 175.7(7) . . . . ?
C49 C50 C51 C52 20.2(12) . . . . ?
C49 C50 C51 C60 -147.8(8) . . . . ?
C50 N4 C46 C47 -2.1(13) . . . . ?
C50 C51 C52 C53 -161.3(8) . . . . ?
C50 C51 C60 C55 155.3(8) . . . . ?
C50 C51 C60 C59 -26.5(12) . . . . ?
C51 C52 C53 C54 2.2(14) . . . . ?
C52 C51 C60 C55 -12.6(12) . . . . ?
C52 C51 C60 C59 165.6(8) . . . . ?
C52 C53 C54 C55 -5.1(14) . . . . ?
C53 C54 C55 C56 -179.5(9) . . . . ?
C53 C54 C55 C60 -1.1(13) . . . . ?
C54 C55 C56 C57 176.2(8) . . . . ?
C54 C55 C60 C51 9.8(12) . . . . ?
C54 C55 C60 C59 -168.5(8) . . . . ?
C55 C56 C57 C58 -4.8(14) . . . . ?
C56 C55 C60 C51 -171.7(8) . . . . ?
C56 C55 C60 C59 10.1(12) . . . . ?
C56 C57 C58 C59 4.2(13) . . . . ?
C57 C58 C59 Pt2 -172.1(6) . . . . ?
C57 C58 C59 C60 3.6(12) . . . . ?
C58 C59 C60 C51 171.3(8) . . . . ?
C58 C59 C60 C55 -10.5(12) . . . . ?
C60 C51 C52 C53 6.9(13) . . . . ?
C60 C55 C56 C57 -2.3(13) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.261 0.500 317 116 ' '
