data_a
_audit_creation_date               2021-09-29
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '0.25(C312 H444 N4 O48 P24 Pt12)'
_chemical_formula_sum              'C78 H111 N O12 P6 Pt3'
_chemical_formula_weight           2025.76
_chemical_absolute_configuration   ad
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Pt' 'Pt' -5.3886 5.5592
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system        'cubic'
_space_group_IT_number             218
_space_group_name_H-M_alt          'P -4 3 n'
_space_group_name_Hall             'P -4n 2 3'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z'
 '-x, y, -z'
 'x, -y, -z'
 'z, x, y'
 'z, -x, -y'
 '-z, -x, y'
 '-z, x, -y'
 'y, z, x'
 '-y, z, -x'
 'y, -z, -x'
 '-y, -z, x'
 'y+1/2, x+1/2, z+1/2'
 '-y+1/2, -x+1/2, z+1/2'
 'y+1/2, -x+1/2, -z+1/2'
 '-y+1/2, x+1/2, -z+1/2'
 'x+1/2, z+1/2, y+1/2'
 '-x+1/2, z+1/2, -y+1/2'
 '-x+1/2, -z+1/2, y+1/2'
 'x+1/2, -z+1/2, -y+1/2'
 'z+1/2, y+1/2, x+1/2'
 'z+1/2, -y+1/2, -x+1/2'
 '-z+1/2, y+1/2, -x+1/2'
 '-z+1/2, -y+1/2, x+1/2'

_cell_length_a                     29.1614(16)
_cell_length_b                     29.1614(16)
_cell_length_c                     29.1614(16)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       24798(4)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      9844
_cell_measurement_temperature      173.00
_cell_measurement_theta_max        56.48
_cell_measurement_theta_min        2.95
_shelx_estimated_absorpt_T_max     0.637
_shelx_estimated_absorpt_T_min     0.588
_exptl_absorpt_coefficient_mu      4.950
_exptl_absorpt_correction_T_max    0.7512
_exptl_absorpt_correction_T_min    0.3604
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1433 before and 0.1043 after correction.
The Ratio of minimum to maximum transmission is 0.4798.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              ?
_exptl_crystal_density_diffrn      1.085
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               8048
_exptl_crystal_size_max            0.12
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0879
_diffrn_reflns_av_unetI/netI       0.0283
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.998
_diffrn_reflns_limit_h_max         36
_diffrn_reflns_limit_h_min         -27
_diffrn_reflns_limit_k_max         36
_diffrn_reflns_limit_k_min         -36
_diffrn_reflns_limit_l_max         32
_diffrn_reflns_limit_l_min         -36
_diffrn_reflns_number              170473
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.997
_diffrn_reflns_theta_full          53.594
_diffrn_reflns_theta_max           57.243
_diffrn_reflns_theta_min           1.864
_diffrn_ambient_temperature        173.00
_diffrn_detector                   CPAD
_diffrn_detector_area_resol_mean   7.41
_diffrn_detector_type              'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.998
_diffrn_measurement_device         'three-circle diffractometer'
_diffrn_measurement_device_type    'Bruker D8 VENTURE Metaljet PHOTON III'
_diffrn_measurement_method         'ω and φ shutterless scans'
_diffrn_measurement_specimen_support  'nylon loop'
_diffrn_radiation_monochromator    'Helios Multi-layer Optic'
_diffrn_radiation_probe            X-ray
_diffrn_radiation_type             GaK\a
_diffrn_radiation_wavelength       1.34139
_diffrn_source                     MetalJet
_diffrn_source_current             2.86
_diffrn_source_power               0.19937059999999998
_diffrn_source_type                'Liquid Metal source'
_diffrn_source_voltage             69.71
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.880
_reflns_Friedel_fraction_full      0.999
_reflns_Friedel_fraction_max       0.996
_reflns_number_gt                  7453
_reflns_number_total               8540
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection         'Bruker BIS V6.2.14'
_computing_data_reduction          'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.879
_refine_diff_density_min           -0.941
_refine_diff_density_rms           0.086
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack     0.159(19)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.064
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       317
_refine_ls_number_reflns           8540
_refine_ls_number_restraints       106
_refine_ls_R_factor_all            0.0476
_refine_ls_R_factor_gt             0.0417
_refine_ls_restrained_S_all        1.097
_refine_ls_shift/su_max            0.002
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0847P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1154
_refine_ls_wR_factor_ref           0.1192
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.841(19)
 0.159(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C23-C22 = C24-C25 = C27-C26
 1.5 with sigma of 0.005
 P2-C23
 2.8 with sigma of 0.005
 C25-P2
 2.8 with sigma of 0.005
 C27-P2
 2.8 with sigma of 0.005
 P2-C24 \\sim P2-C22 \\sim P2-C26
 with sigma of 0.02
 O4-C8 \\sim O4A-C8
 with sigma of 0.02
 C27-C26 \\sim C24-C25 \\sim C23-C22
 with sigma of 0.02
 P2-C26 \\sim P2-C22
 with sigma of 0.02
 C26-C22 \\sim C26-C24 \\sim C24-C22
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
O4 \\sim O4A: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
P2 \\sim C22 \\sim C23 \\sim C27 \\sim C26 \\sim C24 \\sim C25: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
P1 \\sim C18 \\sim C20 \\sim C21 \\sim C19 \\sim C16 \\sim C17: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
Uanis(O4A) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Sof(O4A)=1-FVAR(1)
 Sof(O4)=FVAR(1)
6.a Riding coordinates:
 C25(H25A,H25B,H25C)
6.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C20(H20A,H20B), C22(H22A,H22B), C16(H16A,H16B), C26(H26A,
 H26B), C24(H24A,H24B)
6.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C10(H10), C7(H7), C5(H5), C3(H3), C14(H14)
6.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C19(H19A,H19B,H19C), C23(H23A,H23B,H23C), C17(H17A,H17B,
 H17C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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 0.16745(2) 0.62224(2) 0.19597(2) 0.05020(13) Uani 1 1 d . . . . .
 P1 P 0.14410(10) 0.58235(9) 0.25715(10) 0.0681(6) Uani 1 1 d . U . . .
 P2 P 0.20764(12) 0.56690(10) 0.16221(14) 0.0892(9) Uani 1 1 d D U . . .
 O1 O 0.0654(2) 0.6645(2) 0.1993(3) 0.076(2) Uani 1 1 d . . . . .
 O2 O 0.1378(2) 0.6814(2) 0.2213(2) 0.0611(16) Uani 1 1 d . . . . .
 N15 N -0.1245(3) 0.8755(3) 0.1245(3) 0.049(2) Uani 1 3 d S T P . .
 C11 C -0.0824(3) 0.8614(3) 0.1944(3) 0.059(2) Uani 1 1 d . . . . .
 H11 H -0.107325 0.873897 0.211203 0.070 Uiso 1 1 calc R U . . .
 C13 C -0.0483(3) 0.8410(3) 0.1242(3) 0.058(2) Uani 1 1 d . . . . .
 H13 H -0.048227 0.840969 0.091575 0.069 Uiso 1 1 calc R U . . .
 C9 C -0.0089(3) 0.8239(3) 0.1957(3) 0.0535(19) Uani 1 1 d . . . . .
 C12 C -0.0854(3) 0.8588(3) 0.1481(3) 0.0476(17) Uani 1 1 d . . . . .
 C2 C 0.0818(3) 0.7370(3) 0.2284(3) 0.0508(17) Uani 1 1 d . . . . .
 C10 C -0.0438(4) 0.8463(3) 0.2182(3) 0.062(2) Uani 1 1 d . . . . .
 H10 H -0.041506 0.851529 0.250275 0.075 Uiso 1 1 calc R U . . .
 C7 C 0.0449(3) 0.7579(3) 0.2065(3) 0.0529(19) Uani 1 1 d . . . . .
 H7 H 0.029362 0.742054 0.182685 0.063 Uiso 1 1 calc R U . . .
 C4 C 0.0891(3) 0.8039(3) 0.2779(3) 0.0487(17) Uani 1 1 d . . . . .
 C6 C 0.0303(3) 0.8019(3) 0.2190(3) 0.0534(19) Uani 1 1 d . . . . .
 C5 C 0.0525(3) 0.8229(3) 0.2569(3) 0.058(2) Uani 1 1 d . . . . .
 H5 H 0.041182 0.851407 0.267883 0.069 Uiso 1 1 calc R U . . .
 C1 C 0.0950(3) 0.6910(3) 0.2152(3) 0.0530(18) Uani 1 1 d . . . . .
 C3 C 0.1039(3) 0.7610(3) 0.2636(3) 0.0542(19) Uani 1 1 d . . . . .
 H3 H 0.129822 0.747521 0.278076 0.065 Uiso 1 1 calc R U . . .
 C14 C -0.0113(3) 0.8232(4) 0.1483(3) 0.063(2) Uani 1 1 d . . . . .
 H14 H 0.013412 0.810083 0.131550 0.076 Uiso 1 1 calc R U . . .
 O3 O 0.1461(2) 0.8050(2) 0.3338(2) 0.0645(16) Uani 1 1 d . . . . .
 O4A O 0.0968(10) 0.8645(6) 0.3315(9) 0.082(6) Uani 0.72(6) 1 d D U P A 2
 C8 C 0.1123(3) 0.8280(3) 0.3169(3) 0.066(3) Uani 1 1 d D . . . .
 C18 C 0.1120(4) 0.6193(4) 0.2966(4) 0.081(2) Uani 1 1 d . U . . .
 H18A H 0.131181 0.646406 0.303505 0.097 Uiso 1 1 calc R U . . .
 H18B H 0.084323 0.630371 0.280375 0.097 Uiso 1 1 calc R U . . .
 C20 C 0.1905(4) 0.5593(4) 0.2918(4) 0.077(2) Uani 1 1 d . U . . .
 H20A H 0.176985 0.542301 0.317916 0.093 Uiso 1 1 calc R U . . .
 H20B H 0.207873 0.536972 0.273008 0.093 Uiso 1 1 calc R U . . .
 C21 C 0.2232(5) 0.5942(5) 0.3101(5) 0.094(3) Uani 1 1 d . U . . .
 H21A H 0.223866 0.620791 0.289636 0.142 Uiso 1 1 calc R U . . .
 H21B H 0.253944 0.580766 0.312107 0.142 Uiso 1 1 calc R U . . .
 H21C H 0.213229 0.603870 0.340746 0.142 Uiso 1 1 calc R U . . .
 C22 C 0.1963(5) 0.5065(4) 0.1745(5) 0.100(3) Uani 1 1 d D U . . .
 H22A H 0.202797 0.500598 0.207327 0.120 Uiso 1 1 calc R U . . .
 H22B H 0.163363 0.500229 0.169246 0.120 Uiso 1 1 calc R U . . .
 C19 C 0.0965(6) 0.5980(6) 0.3427(5) 0.110(4) Uani 1 1 d . U . . .
 H19A H 0.064764 0.587282 0.340026 0.166 Uiso 1 1 calc R U . . .
 H19B H 0.098454 0.621201 0.366974 0.166 Uiso 1 1 calc R U . . .
 H19C H 0.116468 0.572086 0.350394 0.166 Uiso 1 1 calc R U . . .
 C23 C 0.2243(6) 0.4738(3) 0.1459(5) 0.119(4) Uani 1 1 d D U . . .
 H23A H 0.206480 0.445942 0.140050 0.179 Uiso 1 1 calc R U . . .
 H23B H 0.252520 0.465887 0.162280 0.179 Uiso 1 1 calc R U . . .
 H23C H 0.232083 0.488453 0.116621 0.179 Uiso 1 1 calc R U . . .
 C16 C 0.1076(4) 0.5343(5) 0.2460(5) 0.088(3) Uani 1 1 d . U . . .
 H16A H 0.127105 0.508395 0.236076 0.106 Uiso 1 1 calc R U . . .
 H16B H 0.092897 0.525304 0.275219 0.106 Uiso 1 1 calc R U . . .
 C17 C 0.0706(5) 0.5406(5) 0.2109(6) 0.108(4) Uani 1 1 d . U . . .
 H17A H 0.084253 0.541415 0.180247 0.162 Uiso 1 1 calc R U . . .
 H17B H 0.054428 0.569499 0.216763 0.162 Uiso 1 1 calc R U . . .
 H17C H 0.048877 0.515040 0.212874 0.162 Uiso 1 1 calc R U . . .
 C27 C 0.2893(4) 0.6138(5) 0.1833(8) 0.141(5) Uani 1 1 d D U . . .
 H27A H 0.279513 0.635233 0.159320 0.212 Uiso 1 1 calc R U . . .
 H27B H 0.322608 0.609545 0.181559 0.212 Uiso 1 1 calc R U . . .
 H27C H 0.281181 0.626261 0.213435 0.212 Uiso 1 1 calc R U . . .
 C26 C 0.2661(5) 0.5691(4) 0.1766(6) 0.118(3) Uani 1 1 d D U . . .
 H26A H 0.270068 0.551278 0.205238 0.141 Uiso 1 1 calc R U . . .
 H26B H 0.283043 0.552478 0.152289 0.141 Uiso 1 1 calc R U . . .
 C24 C 0.2026(4) 0.5685(5) 0.1029(4) 0.113(3) Uani 1 1 d D U . . .
 H24A H 0.211453 0.599526 0.092498 0.136 Uiso 1 1 calc R U . . .
 H24B H 0.225185 0.546700 0.089940 0.136 Uiso 1 1 calc R U . . .
 C25 C 0.1563(6) 0.5574(7) 0.0823(5) 0.155(6) Uani 1 1 d D U . . .
 H25A H 0.137088 0.580995 0.096562 0.233 Uiso 1 1 d R U . . .
 H25B H 0.150858 0.556965 0.049182 0.233 Uiso 1 1 d R U . . .
 H25C H 0.148798 0.527375 0.095362 0.233 Uiso 1 1 d R U . . .
 O4 O 0.114(2) 0.8702(8) 0.318(2) 0.080(6) Uani 0.28(6) 1 d D U P A 1


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 P1 2.236(2) . ?
 Pt1 P2 2.224(3) . ?
 Pt1 O2 2.065(7) . ?
 Pt1 O3 2.098(6) 12_665 ?
 P1 C18 1.833(12) . ?
 P1 C20 1.817(11) . ?
 P1 C16 1.789(13) . ?
 P2 C22 1.828(12) . ?
 P2 C26 1.757(13) . ?
 P2 C24 1.737(13) . ?
 O1 C1 1.249(10) . ?
 O2 C1 1.291(10) . ?
 N15 C12 1.417(7) . ?
 N15 C12 1.417(7) 8_566 ?
 N15 C12 1.417(7) 11_465 ?
 C11 H11 0.9500 . ?
 C11 C12 1.356(12) . ?
 C11 C10 1.393(12) . ?
 C13 H13 0.9500 . ?
 C13 C12 1.389(12) . ?
 C13 C14 1.389(13) . ?
 C9 C10 1.376(13) . ?
 C9 C6 1.476(11) . ?
 C9 C14 1.384(12) . ?
 C2 C7 1.390(11) . ?
 C2 C1 1.449(12) . ?
 C2 C3 1.400(11) . ?
 C10 H10 0.9500 . ?
 C7 H7 0.9500 . ?
 C7 C6 1.399(12) . ?
 C4 C5 1.350(11) . ?
 C4 C3 1.387(12) . ?
 C4 C8 1.500(11) . ?
 C6 C5 1.420(12) . ?
 C5 H5 0.9500 . ?
 C3 H3 0.9500 . ?
 C14 H14 0.9500 . ?
 O3 C8 1.289(11) . ?
 O4A C8 1.231(15) . ?
 C8 O4 1.23(2) . ?
 C18 H18A 0.9900 . ?
 C18 H18B 0.9900 . ?
 C18 C19 1.548(16) . ?
 C20 H20A 0.9900 . ?
 C20 H20B 0.9900 . ?
 C20 C21 1.495(18) . ?
 C21 H21A 0.9800 . ?
 C21 H21B 0.9800 . ?
 C21 H21C 0.9800 . ?
 C22 H22A 0.9900 . ?
 C22 H22B 0.9900 . ?
 C22 C23 1.507(6) . ?
 C19 H19A 0.9800 . ?
 C19 H19B 0.9800 . ?
 C19 H19C 0.9800 . ?
 C23 H23A 0.9800 . ?
 C23 H23B 0.9800 . ?
 C23 H23C 0.9800 . ?
 C16 H16A 0.9900 . ?
 C16 H16B 0.9900 . ?
 C16 C17 1.50(2) . ?
 C17 H17A 0.9800 . ?
 C17 H17B 0.9800 . ?
 C17 H17C 0.9800 . ?
 C27 H27A 0.9800 . ?
 C27 H27B 0.9800 . ?
 C27 H27C 0.9800 . ?
 C27 C26 1.484(6) . ?
 C26 H26A 0.9900 . ?
 C26 H26B 0.9900 . ?
 C24 H24A 0.9900 . ?
 C24 H24B 0.9900 . ?
 C24 C25 1.510(6) . ?
 C25 H25A 0.9798 . ?
 C25 H25B 0.9797 . ?
 C25 H25C 0.9806 . ?

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
 P2 Pt1 P1 97.82(12) . . ?
 O2 Pt1 P1 91.3(2) . . ?
 O2 Pt1 P2 169.9(2) . . ?
 O2 Pt1 O3 84.1(3) . 12_665 ?
 O3 Pt1 P1 170.9(2) 12_665 . ?
 O3 Pt1 P2 86.3(2) 12_665 . ?
 C18 P1 Pt1 110.5(4) . . ?
 C20 P1 Pt1 114.2(4) . . ?
 C20 P1 C18 104.4(6) . . ?
 C16 P1 Pt1 116.3(5) . . ?
 C16 P1 C18 105.7(6) . . ?
 C16 P1 C20 104.7(6) . . ?
 C22 P2 Pt1 121.1(4) . . ?
 C26 P2 Pt1 112.3(5) . . ?
 C26 P2 C22 99.4(6) . . ?
 C24 P2 Pt1 112.1(5) . . ?
 C24 P2 C22 101.9(6) . . ?
 C24 P2 C26 108.6(7) . . ?
 C1 O2 Pt1 122.5(6) . . ?
 C12 N15 C12 119.98(3) 11_465 . ?
 C12 N15 C12 119.98(3) 8_566 . ?
 C12 N15 C12 119.98(3) 11_465 8_566 ?
 C12 C11 H11 118.9 . . ?
 C12 C11 C10 122.1(8) . . ?
 C10 C11 H11 118.9 . . ?
 C12 C13 H13 120.3 . . ?
 C12 C13 C14 119.4(8) . . ?
 C14 C13 H13 120.3 . . ?
 C10 C9 C6 123.9(8) . . ?
 C10 C9 C14 116.5(8) . . ?
 C14 C9 C6 119.6(8) . . ?
 C11 C12 N15 121.1(7) . . ?
 C11 C12 C13 118.0(7) . . ?
 C13 C12 N15 120.8(8) . . ?
 C7 C2 C1 119.3(8) . . ?
 C7 C2 C3 118.3(8) . . ?
 C3 C2 C1 122.3(8) . . ?
 C11 C10 H10 119.7 . . ?
 C9 C10 C11 120.6(8) . . ?
 C9 C10 H10 119.7 . . ?
 C2 C7 H7 119.4 . . ?
 C2 C7 C6 121.1(8) . . ?
 C6 C7 H7 119.4 . . ?
 C5 C4 C3 118.8(8) . . ?
 C5 C4 C8 120.5(8) . . ?
 C3 C4 C8 120.7(7) . . ?
 C7 C6 C9 120.9(8) . . ?
 C7 C6 C5 117.4(8) . . ?
 C5 C6 C9 121.6(8) . . ?
 C4 C5 C6 122.4(8) . . ?
 C4 C5 H5 118.8 . . ?
 C6 C5 H5 118.8 . . ?
 O1 C1 O2 125.8(8) . . ?
 O1 C1 C2 119.2(8) . . ?
 O2 C1 C2 115.0(7) . . ?
 C2 C3 H3 119.1 . . ?
 C4 C3 C2 121.8(8) . . ?
 C4 C3 H3 119.1 . . ?
 C13 C14 H14 118.7 . . ?
 C9 C14 C13 122.7(8) . . ?
 C9 C14 H14 118.7 . . ?
 C8 O3 Pt1 124.4(6) . 6_566 ?
 O3 C8 C4 113.0(8) . . ?
 O4A C8 C4 120.2(10) . . ?
 O4A C8 O3 126.7(10) . . ?
 O4 C8 C4 121(2) . . ?
 O4 C8 O3 118(2) . . ?
 P1 C18 H18A 108.0 . . ?
 P1 C18 H18B 108.0 . . ?
 H18A C18 H18B 107.2 . . ?
 C19 C18 P1 117.3(9) . . ?
 C19 C18 H18A 108.0 . . ?
 C19 C18 H18B 108.0 . . ?
 P1 C20 H20A 108.5 . . ?
 P1 C20 H20B 108.5 . . ?
 H20A C20 H20B 107.5 . . ?
 C21 C20 P1 115.0(8) . . ?
 C21 C20 H20A 108.5 . . ?
 C21 C20 H20B 108.5 . . ?
 C20 C21 H21A 109.5 . . ?
 C20 C21 H21B 109.5 . . ?
 C20 C21 H21C 109.5 . . ?
 H21A C21 H21B 109.5 . . ?
 H21A C21 H21C 109.5 . . ?
 H21B C21 H21C 109.5 . . ?
 P2 C22 H22A 108.8 . . ?
 P2 C22 H22B 108.8 . . ?
 H22A C22 H22B 107.7 . . ?
 C23 C22 P2 113.7(8) . . ?
 C23 C22 H22A 108.8 . . ?
 C23 C22 H22B 108.8 . . ?
 C18 C19 H19A 109.5 . . ?
 C18 C19 H19B 109.5 . . ?
 C18 C19 H19C 109.5 . . ?
 H19A C19 H19B 109.5 . . ?
 H19A C19 H19C 109.5 . . ?
 H19B C19 H19C 109.5 . . ?
 C22 C23 H23A 109.5 . . ?
 C22 C23 H23B 109.5 . . ?
 C22 C23 H23C 109.5 . . ?
 H23A C23 H23B 109.5 . . ?
 H23A C23 H23C 109.5 . . ?
 H23B C23 H23C 109.5 . . ?
 P1 C16 H16A 108.0 . . ?
 P1 C16 H16B 108.0 . . ?
 H16A C16 H16B 107.2 . . ?
 C17 C16 P1 117.2(10) . . ?
 C17 C16 H16A 108.0 . . ?
 C17 C16 H16B 108.0 . . ?
 C16 C17 H17A 109.5 . . ?
 C16 C17 H17B 109.5 . . ?
 C16 C17 H17C 109.5 . . ?
 H17A C17 H17B 109.5 . . ?
 H17A C17 H17C 109.5 . . ?
 H17B C17 H17C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?
 C26 C27 H27A 109.5 . . ?
 C26 C27 H27B 109.5 . . ?
 C26 C27 H27C 109.5 . . ?
 P2 C26 H26A 107.2 . . ?
 P2 C26 H26B 107.2 . . ?
 C27 C26 P2 120.4(9) . . ?
 C27 C26 H26A 107.2 . . ?
 C27 C26 H26B 107.2 . . ?
 H26A C26 H26B 106.9 . . ?
 P2 C24 H24A 107.9 . . ?
 P2 C24 H24B 107.9 . . ?
 H24A C24 H24B 107.2 . . ?
 C25 C24 P2 117.8(9) . . ?
 C25 C24 H24A 107.9 . . ?
 C25 C24 H24B 107.9 . . ?
 C24 C25 H25A 101.2 . . ?
 C24 C25 H25B 122.7 . . ?
 C24 C25 H25C 103.7 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?

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 P1 C18 C19 -175.3(9) . . . . ?
 Pt1 P1 C20 C21 58.2(11) . . . . ?
 Pt1 P1 C16 C17 -42.1(13) . . . . ?
 Pt1 P2 C22 C23 175.5(9) . . . . ?
 Pt1 P2 C26 C27 -35.6(18) . . . . ?
 Pt1 P2 C24 C25 -67.3(14) . . . . ?
 Pt1 O2 C1 O1 10.0(13) . . . . ?
 Pt1 O2 C1 C2 -170.1(6) . . . . ?
 Pt1 O3 C8 C4 165.4(6) 6_566 . . . ?
 Pt1 O3 C8 O4A -19(3) 6_566 . . . ?
 Pt1 O3 C8 O4 16(4) 6_566 . . . ?
 C9 C6 C5 C4 -178.2(9) . . . . ?
 C12 N15 C12 C11 34.1(17) 8_566 . . . ?
 C12 N15 C12 C11 -143.1(9) 11_465 . . . ?
 C12 N15 C12 C13 39.7(16) 11_465 . . . ?
 C12 N15 C12 C13 -143.1(9) 8_566 . . . ?
 C12 C11 C10 C9 -6.5(16) . . . . ?
 C12 C13 C14 C9 -2.4(15) . . . . ?
 C2 C7 C6 C9 -180.0(8) . . . . ?
 C2 C7 C6 C5 -4.3(14) . . . . ?
 C10 C11 C12 N15 -178.2(10) . . . . ?
 C10 C11 C12 C13 -0.9(14) . . . . ?
 C10 C9 C6 C7 134.4(10) . . . . ?
 C10 C9 C6 C5 -41.2(14) . . . . ?
 C10 C9 C14 C13 -4.7(15) . . . . ?
 C7 C2 C1 O1 -28.0(13) . . . . ?
 C7 C2 C1 O2 152.1(9) . . . . ?
 C7 C2 C3 C4 2.2(14) . . . . ?
 C7 C6 C5 C4 6.1(14) . . . . ?
 C6 C9 C10 C11 -172.2(9) . . . . ?
 C6 C9 C14 C13 176.4(9) . . . . ?
 C5 C4 C3 C2 -0.4(14) . . . . ?
 C5 C4 C8 O3 178.8(9) . . . . ?
 C5 C4 C8 O4A 3(3) . . . . ?
 C5 C4 C8 O4 -33(4) . . . . ?
 C1 C2 C7 C6 178.5(8) . . . . ?
 C1 C2 C3 C4 -175.9(9) . . . . ?
 C3 C2 C7 C6 0.3(14) . . . . ?
 C3 C2 C1 O1 150.1(10) . . . . ?
 C3 C2 C1 O2 -29.8(13) . . . . ?
 C3 C4 C5 C6 -3.8(14) . . . . ?
 C3 C4 C8 O3 0.9(14) . . . . ?
 C3 C4 C8 O4A -175(2) . . . . ?
 C3 C4 C8 O4 149(4) . . . . ?
 C14 C13 C12 N15 -177.5(9) . . . . ?
 C14 C13 C12 C11 5.2(13) . . . . ?
 C14 C9 C10 C11 9.0(15) . . . . ?
 C14 C9 C6 C7 -46.8(13) . . . . ?
 C14 C9 C6 C5 137.6(10) . . . . ?
 C8 C4 C5 C6 178.3(9) . . . . ?
 C8 C4 C3 C2 177.5(9) . . . . ?
 C18 P1 C20 C21 -62.6(11) . . . . ?
 C18 P1 C16 C17 80.9(12) . . . . ?
 C20 P1 C18 C19 -52.1(12) . . . . ?
 C20 P1 C16 C17 -169.1(11) . . . . ?
 C22 P2 C26 C27 -165.0(16) . . . . ?
 C22 P2 C24 C25 63.7(14) . . . . ?
 C16 P1 C18 C19 58.1(12) . . . . ?
 C16 P1 C20 C21 -173.5(10) . . . . ?
 C26 P2 C22 C23 -61.1(13) . . . . ?
 C26 P2 C24 C25 167.9(12) . . . . ?
 C24 P2 C22 C23 50.3(13) . . . . ?
 C24 P2 C26 C27 89.0(17) . . . . ?

_smtbx_masks_special_details       ?
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
  _smtbx_masks_void_content
 1 -0.982 -0.930 -0.768 11029.8 2658.2 ?

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2
_olex2_submission_special_instructions  'No special instructions were received'
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.841(19)
 2 0.159(19)

