# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_test_a
_database_code_depnum_ccdc_archive 'CCDC 1885930'
_audit_update_record             
;
2018-12-18 deposited with the CCDC.
2019-01-21 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H57 As Cl3 N2 P Pt'
_chemical_formula_sum            'C39 H57 As Cl3 N2 P Pt'
_chemical_formula_weight         961.19

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'
P P 0.1023 0.0942 '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'
As As 0.0499 2.0058 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.255(2)
_cell_length_b                   10.607(3)
_cell_length_c                   19.408(6)
_cell_angle_alpha                81.416(18)
_cell_angle_beta                 78.469(16)
_cell_angle_gamma                71.452(12)
_cell_volume                     1952.7(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9768
_cell_measurement_theta_min      3.56
_cell_measurement_theta_max      28.33


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       Plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_F_000             964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.057
_exptl_absorpt_coefficient_mu    4.710
_shelx_estimated_absorpt_T_min   0.438
_shelx_estimated_absorpt_T_max   0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5362
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            39185
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.467
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9623
_reflns_number_gt                8805
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0198P)²+3.4269P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9623
_refine_ls_number_parameters     430
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0228
_refine_ls_wR_factor_ref         0.0519
_refine_ls_wR_factor_gt          0.0503
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_1 Pt 0.69109(2) 0.80265(2) 0.76970(2) 0.00883(3) Uani 1 1 d . . . . .
C1_1 C 0.5651(3) 0.7795(2) 0.86434(13) 0.0101(5) Uani 1 1 d . . . . .
N1_1 N 0.5794(2) 0.6797(2) 0.91825(11) 0.0114(4) Uani 1 1 d . . . . .
Cl2_1 Cl 0.77643(8) 0.88610(7) 0.93189(4) 0.02476(15) Uani 1 1 d . . . . .
P2_1 P 0.81716(7) 0.84894(6) 0.65928(3) 0.01032(12) Uani 1 1 d . . . . .
C2_1 C 0.4674(3) 0.7112(3) 0.97306(14) 0.0152(5) Uani 1 1 d . . . . .
H2_1 H 0.4536 0.6576 1.0161 0.018 Uiso 1 1 calc R U . . .
N2_1 N 0.4430(2) 0.8718(2) 0.88694(11) 0.0112(4) Uani 1 1 d . . . . .
Cl3_1 Cl 0.99361(7) 0.62203(7) 0.84828(4) 0.02023(13) Uani 1 1 d . . . . .
C3_1 C 0.3825(3) 0.8313(3) 0.95382(14) 0.0153(5) Uani 1 1 d . . . . .
H3_1 H 0.2977 0.8793 0.9806 0.018 Uiso 1 1 calc R U . . .
Cl1_1 Cl 0.51287(7) 0.78887(7) 0.71089(3) 0.01610(12) Uani 1 1 d . . . . .
As1_1 As 0.86664(3) 0.83147(3) 0.82157(2) 0.01513(6) Uani 1 1 d . . . . .
C1_2 C 0.6855(3) 0.5517(2) 0.92170(13) 0.0120(5) Uani 1 1 d . . . . .
C2_2 C 0.6970(3) 0.4598(3) 0.87414(14) 0.0144(5) Uani 1 1 d . . . . .
C3_2 C 0.7935(3) 0.3338(3) 0.88129(14) 0.0174(5) Uani 1 1 d . . . . .
H3_2 H 0.8033 0.2710 0.8490 0.021 Uiso 1 1 calc R U . . .
C4_2 C 0.8755(3) 0.2972(3) 0.93404(15) 0.0178(5) Uani 1 1 d . . . . .
C5_2 C 0.8570(3) 0.3893(3) 0.98155(14) 0.0172(5) Uani 1 1 d . . . . .
H5_2 H 0.9112 0.3646 1.0185 0.021 Uiso 1 1 calc R U . . .
C6_2 C 0.7620(3) 0.5168(3) 0.97720(14) 0.0157(5) Uani 1 1 d . . . . .
C7_2 C 0.6044(3) 0.4899(3) 0.81872(16) 0.0226(6) Uani 1 1 d . . . . .
H7A_2 H 0.6416 0.5409 0.7774 0.034 Uiso 1 1 calc R U . . .
H7B_2 H 0.5101 0.5424 0.8380 0.034 Uiso 1 1 calc R U . . .
H7C_2 H 0.6012 0.4060 0.8047 0.034 Uiso 1 1 calc R U . . .
C8_2 C 0.9778(3) 0.1598(3) 0.94227(16) 0.0236(6) Uani 1 1 d . . . . .
H8A_2 H 0.9517 0.0976 0.9190 0.035 Uiso 1 1 calc R U . . .
H8B_2 H 0.9763 0.1295 0.9926 0.035 Uiso 1 1 calc R U . . .
H8C_2 H 1.0717 0.1630 0.9206 0.035 Uiso 1 1 calc R U . . .
C9_2 C 0.7450(3) 0.6055(3) 1.03460(16) 0.0233(6) Uani 1 1 d . . . . .
H9A_2 H 0.8370 0.6028 1.0429 0.035 Uiso 1 1 calc R U . . .
H9B_2 H 0.6933 0.5736 1.0782 0.035 Uiso 1 1 calc R U . . .
H9C_2 H 0.6935 0.6974 1.0199 0.035 Uiso 1 1 calc R U . . .
C10_2 C 0.3618(3) 0.9832(2) 0.84502(13) 0.0118(5) Uani 1 1 d . . . . .
C11_2 C 0.2540(3) 0.9622(3) 0.81889(14) 0.0141(5) Uani 1 1 d . . . . .
C12_2 C 0.1710(3) 1.0694(3) 0.78103(15) 0.0175(5) Uani 1 1 d . . . . .
H12_2 H 0.0988 1.0563 0.7616 0.021 Uiso 1 1 calc R U . . .
C13_2 C 0.1910(3) 1.1953(3) 0.77095(14) 0.0171(5) Uani 1 1 d . . . . .
C14_2 C 0.2992(3) 1.2121(3) 0.79855(15) 0.0173(5) Uani 1 1 d . . . . .
H14_2 H 0.3140 1.2974 0.7917 0.021 Uiso 1 1 calc R U . . .
C15_2 C 0.3867(3) 1.1073(3) 0.83599(14) 0.0146(5) Uani 1 1 d . . . . .
C16_2 C 0.2226(3) 0.8304(3) 0.83250(16) 0.0182(5) Uani 1 1 d . . . . .
H16A_2 H 0.1714 0.8233 0.7964 0.027 Uiso 1 1 calc R U . . .
H16B_2 H 0.1659 0.8249 0.8793 0.027 Uiso 1 1 calc R U . . .
H16C_2 H 0.3101 0.7574 0.8306 0.027 Uiso 1 1 calc R U . . .
C17_2 C 0.0939(3) 1.3120(3) 0.73383(16) 0.0247(6) Uani 1 1 d . . . . .
H17A_2 H 0.1487 1.3560 0.6965 0.037 Uiso 1 1 calc R U . . .
H17B_2 H 0.0379 1.3758 0.7679 0.037 Uiso 1 1 calc R U . . .
H17C_2 H 0.0322 1.2801 0.7129 0.037 Uiso 1 1 calc R U . . .
C18_2 C 0.5016(3) 1.1280(3) 0.86588(16) 0.0201(6) Uani 1 1 d . . . . .
H18A_2 H 0.5919 1.0768 0.8413 0.030 Uiso 1 1 calc R U . . .
H18B_2 H 0.4929 1.0975 0.9163 0.030 Uiso 1 1 calc R U . . .
H18C_2 H 0.4950 1.2231 0.8595 0.030 Uiso 1 1 calc R U . . .
C1_3 C 0.7635(3) 1.0319(2) 0.63533(14) 0.0141(5) Uani 1 1 d . . . . .
H1_3 H 0.8144 1.0492 0.5870 0.017 Uiso 1 1 calc R U . . .
C2_3 C 0.8030(3) 1.1069(3) 0.68603(16) 0.0184(6) Uani 1 1 d . . . . .
H2A_3 H 0.7551 1.0902 0.7346 0.022 Uiso 1 1 calc R U . . .
H2B_3 H 0.9047 1.0727 0.6861 0.022 Uiso 1 1 calc R U . . .
C3_3 C 0.7621(3) 1.2573(3) 0.66409(16) 0.0216(6) Uani 1 1 d . . . . .
H3A_3 H 0.7857 1.3034 0.6985 0.026 Uiso 1 1 calc R U . . .
H3B_3 H 0.8160 1.2745 0.6172 0.026 Uiso 1 1 calc R U . . .
C4_3 C 0.6066(3) 1.3132(3) 0.66081(17) 0.0218(6) Uani 1 1 d . . . . .
H4A_3 H 0.5529 1.3050 0.7088 0.026 Uiso 1 1 calc R U . . .
H4B_3 H 0.5842 1.4091 0.6437 0.026 Uiso 1 1 calc R U . . .
C5_3 C 0.5643(3) 1.2389(3) 0.61185(17) 0.0247(6) Uani 1 1 d . . . . .
H5A_3 H 0.6093 1.2564 0.5628 0.030 Uiso 1 1 calc R U . . .
H5B_3 H 0.4620 1.2731 0.6133 0.030 Uiso 1 1 calc R U . . .
C6_3 C 0.6060(3) 1.0881(3) 0.63283(16) 0.0195(6) Uani 1 1 d . . . . .
H6A_3 H 0.5819 1.0428 0.5983 0.023 Uiso 1 1 calc R U . . .
H6B_3 H 0.5530 1.0698 0.6798 0.023 Uiso 1 1 calc R U . . .
C7_3 C 1.0093(3) 0.8039(3) 0.65397(14) 0.0135(5) Uani 1 1 d . . . . .
H7_3 H 1.0235 0.8326 0.6980 0.016 Uiso 1 1 calc R U . . .
C8_3 C 1.0912(3) 0.8724(3) 0.59289(16) 0.0223(6) Uani 1 1 d . . . . .
H8A_3 H 1.0866 0.8435 0.5475 0.027 Uiso 1 1 calc R U . . .
H8B_3 H 1.0488 0.9705 0.5914 0.027 Uiso 1 1 calc R U . . .
C9_3 C 1.2435(3) 0.8363(3) 0.60286(16) 0.0223(6) Uani 1 1 d . . . . .
H9A_3 H 1.2956 0.8777 0.5621 0.027 Uiso 1 1 calc R U . . .
H9B_3 H 1.2479 0.8731 0.6460 0.027 Uiso 1 1 calc R U . . .
C10_3 C 1.3125(3) 0.6855(3) 0.60924(17) 0.0219(6) Uani 1 1 d . . . . .
H10A_3 H 1.3184 0.6498 0.5641 0.026 Uiso 1 1 calc R U . . .
H10B_3 H 1.4085 0.6661 0.6189 0.026 Uiso 1 1 calc R U . . .
C11_3 C 1.2295(3) 0.6172(3) 0.66854(16) 0.0194(6) Uani 1 1 d . . . . .
H11A_3 H 1.2327 0.6456 0.7144 0.023 Uiso 1 1 calc R U . . .
H11B_3 H 1.2727 0.5192 0.6698 0.023 Uiso 1 1 calc R U . . .
C12_3 C 1.0779(3) 0.6519(3) 0.65814(15) 0.0163(5) Uani 1 1 d . . . . .
H12A_3 H 1.0259 0.6085 0.6980 0.020 Uiso 1 1 calc R U . . .
H12B_3 H 1.0741 0.6176 0.6141 0.020 Uiso 1 1 calc R U . . .
C13_3 C 0.7771(3) 0.7812(2) 0.58624(13) 0.0136(5) Uani 1 1 d . . . . .
H13_3 H 0.6744 0.8222 0.5877 0.016 Uiso 1 1 calc R U . . .
C14_3 C 0.7986(3) 0.6288(3) 0.59576(15) 0.0171(5) Uani 1 1 d . . . . .
H14A_3 H 0.8994 0.5803 0.5914 0.021 Uiso 1 1 calc R U . . .
H14B_3 H 0.7528 0.6035 0.6434 0.021 Uiso 1 1 calc R U . . .
C15_3 C 0.7368(3) 0.5898(3) 0.53973(15) 0.0211(6) Uani 1 1 d . . . . .
H15A_3 H 0.7570 0.4915 0.5442 0.025 Uiso 1 1 calc R U . . .
H15B_3 H 0.6343 0.6298 0.5481 0.025 Uiso 1 1 calc R U . . .
C16_3 C 0.7950(3) 0.6358(3) 0.46508(16) 0.0230(6) Uani 1 1 d . . . . .
H16A_3 H 0.7472 0.6140 0.4309 0.028 Uiso 1 1 calc R U . . .
H16B_3 H 0.8955 0.5873 0.4544 0.028 Uiso 1 1 calc R U . . .
C17_3 C 0.7752(4) 0.7858(3) 0.45660(16) 0.0261(7) Uani 1 1 d . . . . .
H17A_3 H 0.6744 0.8349 0.4625 0.031 Uiso 1 1 calc R U . . .
H17B_3 H 0.8186 0.8120 0.4085 0.031 Uiso 1 1 calc R U . . .
C18_3 C 0.8418(3) 0.8234(3) 0.51171(15) 0.0227(6) Uani 1 1 d . . . . .
H18A_3 H 0.9435 0.7784 0.5042 0.027 Uiso 1 1 calc R U . . .
H18B_3 H 0.8268 0.9211 0.5063 0.027 Uiso 1 1 calc R U . . .


_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_1 C1_1 2.054(2) . ?
Pt1_1 P2_1 2.3425(9) . ?
Pt1_1 As1_1 2.3482(5) . ?
Pt1_1 Cl1_1 2.3913(8) . ?
C1_1 N2_1 1.359(3) . ?
C1_1 N1_1 1.367(3) . ?
N1_1 C2_1 1.391(3) . ?
N1_1 C1_2 1.447(3) . ?
Cl2_1 As1_1 2.2390(10) . ?
P2_1 C13_3 1.849(3) . ?
P2_1 C1_3 1.855(3) . ?
P2_1 C7_3 1.859(3) . ?
C2_1 C3_1 1.343(4) . ?
C2_1 H2_1 0.9500 . ?
N2_1 C3_1 1.392(3) . ?
N2_1 C10_2 1.452(3) . ?
Cl3_1 As1_1 2.2328(9) . ?
C3_1 H3_1 0.9500 . ?
C1_2 C6_2 1.395(4) . ?
C1_2 C2_2 1.403(4) . ?
C2_2 C3_2 1.394(4) . ?
C2_2 C7_2 1.508(4) . ?
C3_2 C4_2 1.387(4) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.386(4) . ?
C4_2 C8_2 1.508(4) . ?
C5_2 C6_2 1.395(4) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C9_2 1.512(4) . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 C11_2 1.394(4) . ?
C10_2 C15_2 1.398(3) . ?
C11_2 C12_2 1.393(4) . ?
C11_2 C16_2 1.506(4) . ?
C12_2 C13_2 1.394(4) . ?
C12_2 H12_2 0.9500 . ?
C13_2 C14_2 1.394(4) . ?
C13_2 C17_2 1.510(4) . ?
C14_2 C15_2 1.398(4) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C18_2 1.499(4) . ?
C16_2 H16A_2 0.9800 . ?
C16_2 H16B_2 0.9800 . ?
C16_2 H16C_2 0.9800 . ?
C17_2 H17A_2 0.9800 . ?
C17_2 H17B_2 0.9800 . ?
C17_2 H17C_2 0.9800 . ?
C18_2 H18A_2 0.9800 . ?
C18_2 H18B_2 0.9800 . ?
C18_2 H18C_2 0.9800 . ?
C1_3 C2_3 1.537(4) . ?
C1_3 C6_3 1.542(4) . ?
C1_3 H1_3 1.0000 . ?
C2_3 C3_3 1.532(4) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C3_3 C4_3 1.525(4) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C4_3 C5_3 1.522(4) . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4B_3 0.9900 . ?
C5_3 C6_3 1.532(4) . ?
C5_3 H5A_3 0.9900 . ?
C5_3 H5B_3 0.9900 . ?
C6_3 H6A_3 0.9900 . ?
C6_3 H6B_3 0.9900 . ?
C7_3 C12_3 1.538(4) . ?
C7_3 C8_3 1.540(4) . ?
C7_3 H7_3 1.0000 . ?
C8_3 C9_3 1.530(4) . ?
C8_3 H8A_3 0.9900 . ?
C8_3 H8B_3 0.9900 . ?
C9_3 C10_3 1.526(4) . ?
C9_3 H9A_3 0.9900 . ?
C9_3 H9B_3 0.9900 . ?
C10_3 C11_3 1.525(4) . ?
C10_3 H10A_3 0.9900 . ?
C10_3 H10B_3 0.9900 . ?
C11_3 C12_3 1.528(4) . ?
C11_3 H11A_3 0.9900 . ?
C11_3 H11B_3 0.9900 . ?
C12_3 H12A_3 0.9900 . ?
C12_3 H12B_3 0.9900 . ?
C13_3 C18_3 1.531(4) . ?
C13_3 C14_3 1.549(3) . ?
C13_3 H13_3 1.0000 . ?
C14_3 C15_3 1.527(4) . ?
C14_3 H14A_3 0.9900 . ?
C14_3 H14B_3 0.9900 . ?
C15_3 C16_3 1.524(4) . ?
C15_3 H15A_3 0.9900 . ?
C15_3 H15B_3 0.9900 . ?
C16_3 C17_3 1.527(4) . ?
C16_3 H16A_3 0.9900 . ?
C16_3 H16B_3 0.9900 . ?
C17_3 C18_3 1.537(4) . ?
C17_3 H17A_3 0.9900 . ?
C17_3 H17B_3 0.9900 . ?
C18_3 H18A_3 0.9900 . ?
C18_3 H18B_3 0.9900 . ?

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
C1_1 Pt1_1 P2_1 174.23(7) . . ?
C1_1 Pt1_1 As1_1 94.39(7) . . ?
P2_1 Pt1_1 As1_1 88.00(3) . . ?
C1_1 Pt1_1 Cl1_1 88.51(7) . . ?
P2_1 Pt1_1 Cl1_1 88.80(3) . . ?
As1_1 Pt1_1 Cl1_1 175.490(18) . . ?
N2_1 C1_1 N1_1 104.3(2) . . ?
N2_1 C1_1 Pt1_1 123.91(17) . . ?
N1_1 C1_1 Pt1_1 131.76(19) . . ?
C1_1 N1_1 C2_1 110.6(2) . . ?
C1_1 N1_1 C1_2 129.0(2) . . ?
C2_1 N1_1 C1_2 120.3(2) . . ?
C13_3 P2_1 C1_3 103.55(12) . . ?
C13_3 P2_1 C7_3 109.48(13) . . ?
C1_3 P2_1 C7_3 103.95(12) . . ?
C13_3 P2_1 Pt1_1 113.55(9) . . ?
C1_3 P2_1 Pt1_1 108.95(9) . . ?
C7_3 P2_1 Pt1_1 116.15(9) . . ?
C3_1 C2_1 N1_1 107.3(2) . . ?
C3_1 C2_1 H2_1 126.4 . . ?
N1_1 C2_1 H2_1 126.4 . . ?
C1_1 N2_1 C3_1 111.3(2) . . ?
C1_1 N2_1 C10_2 127.5(2) . . ?
C3_1 N2_1 C10_2 119.7(2) . . ?
C2_1 C3_1 N2_1 106.6(2) . . ?
C2_1 C3_1 H3_1 126.7 . . ?
N2_1 C3_1 H3_1 126.7 . . ?
Cl3_1 As1_1 Cl2_1 97.95(4) . . ?
Cl3_1 As1_1 Pt1_1 103.00(3) . . ?
Cl2_1 As1_1 Pt1_1 108.61(3) . . ?
C6_2 C1_2 C2_2 121.5(2) . . ?
C6_2 C1_2 N1_1 119.2(2) . . ?
C2_2 C1_2 N1_1 118.9(2) . . ?
C3_2 C2_2 C1_2 118.0(2) . . ?
C3_2 C2_2 C7_2 119.3(2) . . ?
C1_2 C2_2 C7_2 122.6(2) . . ?
C4_2 C3_2 C2_2 122.1(3) . . ?
C4_2 C3_2 H3_2 119.0 . . ?
C2_2 C3_2 H3_2 119.0 . . ?
C5_2 C4_2 C3_2 118.0(3) . . ?
C5_2 C4_2 C8_2 120.2(3) . . ?
C3_2 C4_2 C8_2 121.8(3) . . ?
C4_2 C5_2 C6_2 122.6(3) . . ?
C4_2 C5_2 H5_2 118.7 . . ?
C6_2 C5_2 H5_2 118.7 . . ?
C5_2 C6_2 C1_2 117.7(2) . . ?
C5_2 C6_2 C9_2 117.7(2) . . ?
C1_2 C6_2 C9_2 124.5(2) . . ?
C2_2 C7_2 H7A_2 109.5 . . ?
C2_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C2_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C4_2 C8_2 H8A_2 109.5 . . ?
C4_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C4_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C6_2 C9_2 H9A_2 109.5 . . ?
C6_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C6_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C11_2 C10_2 C15_2 122.5(2) . . ?
C11_2 C10_2 N2_1 116.9(2) . . ?
C15_2 C10_2 N2_1 120.5(2) . . ?
C12_2 C11_2 C10_2 117.9(2) . . ?
C12_2 C11_2 C16_2 119.9(2) . . ?
C10_2 C11_2 C16_2 122.2(2) . . ?
C11_2 C12_2 C13_2 121.8(3) . . ?
C11_2 C12_2 H12_2 119.1 . . ?
C13_2 C12_2 H12_2 119.1 . . ?
C14_2 C13_2 C12_2 118.4(3) . . ?
C14_2 C13_2 C17_2 120.7(3) . . ?
C12_2 C13_2 C17_2 120.8(3) . . ?
C13_2 C14_2 C15_2 122.0(2) . . ?
C13_2 C14_2 H14_2 119.0 . . ?
C15_2 C14_2 H14_2 119.0 . . ?
C14_2 C15_2 C10_2 117.4(2) . . ?
C14_2 C15_2 C18_2 121.1(2) . . ?
C10_2 C15_2 C18_2 121.5(2) . . ?
C11_2 C16_2 H16A_2 109.5 . . ?
C11_2 C16_2 H16B_2 109.5 . . ?
H16A_2 C16_2 H16B_2 109.5 . . ?
C11_2 C16_2 H16C_2 109.5 . . ?
H16A_2 C16_2 H16C_2 109.5 . . ?
H16B_2 C16_2 H16C_2 109.5 . . ?
C13_2 C17_2 H17A_2 109.5 . . ?
C13_2 C17_2 H17B_2 109.5 . . ?
H17A_2 C17_2 H17B_2 109.5 . . ?
C13_2 C17_2 H17C_2 109.5 . . ?
H17A_2 C17_2 H17C_2 109.5 . . ?
H17B_2 C17_2 H17C_2 109.5 . . ?
C15_2 C18_2 H18A_2 109.5 . . ?
C15_2 C18_2 H18B_2 109.5 . . ?
H18A_2 C18_2 H18B_2 109.5 . . ?
C15_2 C18_2 H18C_2 109.5 . . ?
H18A_2 C18_2 H18C_2 109.5 . . ?
H18B_2 C18_2 H18C_2 109.5 . . ?
C2_3 C1_3 C6_3 109.7(2) . . ?
C2_3 C1_3 P2_1 111.79(18) . . ?
C6_3 C1_3 P2_1 111.89(18) . . ?
C2_3 C1_3 H1_3 107.7 . . ?
C6_3 C1_3 H1_3 107.7 . . ?
P2_1 C1_3 H1_3 107.7 . . ?
C3_3 C2_3 C1_3 111.1(2) . . ?
C3_3 C2_3 H2A_3 109.4 . . ?
C1_3 C2_3 H2A_3 109.4 . . ?
C3_3 C2_3 H2B_3 109.4 . . ?
C1_3 C2_3 H2B_3 109.4 . . ?
H2A_3 C2_3 H2B_3 108.0 . . ?
C4_3 C3_3 C2_3 111.1(2) . . ?
C4_3 C3_3 H3A_3 109.4 . . ?
C2_3 C3_3 H3A_3 109.4 . . ?
C4_3 C3_3 H3B_3 109.4 . . ?
C2_3 C3_3 H3B_3 109.4 . . ?
H3A_3 C3_3 H3B_3 108.0 . . ?
C5_3 C4_3 C3_3 111.1(2) . . ?
C5_3 C4_3 H4A_3 109.4 . . ?
C3_3 C4_3 H4A_3 109.4 . . ?
C5_3 C4_3 H4B_3 109.4 . . ?
C3_3 C4_3 H4B_3 109.4 . . ?
H4A_3 C4_3 H4B_3 108.0 . . ?
C4_3 C5_3 C6_3 111.7(2) . . ?
C4_3 C5_3 H5A_3 109.3 . . ?
C6_3 C5_3 H5A_3 109.3 . . ?
C4_3 C5_3 H5B_3 109.3 . . ?
C6_3 C5_3 H5B_3 109.3 . . ?
H5A_3 C5_3 H5B_3 107.9 . . ?
C5_3 C6_3 C1_3 111.1(2) . . ?
C5_3 C6_3 H6A_3 109.4 . . ?
C1_3 C6_3 H6A_3 109.4 . . ?
C5_3 C6_3 H6B_3 109.4 . . ?
C1_3 C6_3 H6B_3 109.4 . . ?
H6A_3 C6_3 H6B_3 108.0 . . ?
C12_3 C7_3 C8_3 109.8(2) . . ?
C12_3 C7_3 P2_1 111.91(18) . . ?
C8_3 C7_3 P2_1 118.07(19) . . ?
C12_3 C7_3 H7_3 105.3 . . ?
C8_3 C7_3 H7_3 105.3 . . ?
P2_1 C7_3 H7_3 105.3 . . ?
C9_3 C8_3 C7_3 110.2(2) . . ?
C9_3 C8_3 H8A_3 109.6 . . ?
C7_3 C8_3 H8A_3 109.6 . . ?
C9_3 C8_3 H8B_3 109.6 . . ?
C7_3 C8_3 H8B_3 109.6 . . ?
H8A_3 C8_3 H8B_3 108.1 . . ?
C10_3 C9_3 C8_3 112.0(2) . . ?
C10_3 C9_3 H9A_3 109.2 . . ?
C8_3 C9_3 H9A_3 109.2 . . ?
C10_3 C9_3 H9B_3 109.2 . . ?
C8_3 C9_3 H9B_3 109.2 . . ?
H9A_3 C9_3 H9B_3 107.9 . . ?
C11_3 C10_3 C9_3 110.7(2) . . ?
C11_3 C10_3 H10A_3 109.5 . . ?
C9_3 C10_3 H10A_3 109.5 . . ?
C11_3 C10_3 H10B_3 109.5 . . ?
C9_3 C10_3 H10B_3 109.5 . . ?
H10A_3 C10_3 H10B_3 108.1 . . ?
C10_3 C11_3 C12_3 111.2(2) . . ?
C10_3 C11_3 H11A_3 109.4 . . ?
C12_3 C11_3 H11A_3 109.4 . . ?
C10_3 C11_3 H11B_3 109.4 . . ?
C12_3 C11_3 H11B_3 109.4 . . ?
H11A_3 C11_3 H11B_3 108.0 . . ?
C11_3 C12_3 C7_3 110.5(2) . . ?
C11_3 C12_3 H12A_3 109.5 . . ?
C7_3 C12_3 H12A_3 109.5 . . ?
C11_3 C12_3 H12B_3 109.5 . . ?
C7_3 C12_3 H12B_3 109.5 . . ?
H12A_3 C12_3 H12B_3 108.1 . . ?
C18_3 C13_3 C14_3 110.5(2) . . ?
C18_3 C13_3 P2_1 115.92(19) . . ?
C14_3 C13_3 P2_1 115.09(18) . . ?
C18_3 C13_3 H13_3 104.6 . . ?
C14_3 C13_3 H13_3 104.6 . . ?
P2_1 C13_3 H13_3 104.6 . . ?
C15_3 C14_3 C13_3 109.9(2) . . ?
C15_3 C14_3 H14A_3 109.7 . . ?
C13_3 C14_3 H14A_3 109.7 . . ?
C15_3 C14_3 H14B_3 109.7 . . ?
C13_3 C14_3 H14B_3 109.7 . . ?
H14A_3 C14_3 H14B_3 108.2 . . ?
C16_3 C15_3 C14_3 112.3(2) . . ?
C16_3 C15_3 H15A_3 109.1 . . ?
C14_3 C15_3 H15A_3 109.1 . . ?
C16_3 C15_3 H15B_3 109.1 . . ?
C14_3 C15_3 H15B_3 109.1 . . ?
H15A_3 C15_3 H15B_3 107.9 . . ?
C15_3 C16_3 C17_3 111.4(2) . . ?
C15_3 C16_3 H16A_3 109.4 . . ?
C17_3 C16_3 H16A_3 109.4 . . ?
C15_3 C16_3 H16B_3 109.4 . . ?
C17_3 C16_3 H16B_3 109.4 . . ?
H16A_3 C16_3 H16B_3 108.0 . . ?
C16_3 C17_3 C18_3 110.4(2) . . ?
C16_3 C17_3 H17A_3 109.6 . . ?
C18_3 C17_3 H17A_3 109.6 . . ?
C16_3 C17_3 H17B_3 109.6 . . ?
C18_3 C17_3 H17B_3 109.6 . . ?
H17A_3 C17_3 H17B_3 108.1 . . ?
C13_3 C18_3 C17_3 110.0(2) . . ?
C13_3 C18_3 H18A_3 109.7 . . ?
C17_3 C18_3 H18A_3 109.7 . . ?
C13_3 C18_3 H18B_3 109.7 . . ?
C17_3 C18_3 H18B_3 109.7 . . ?
H18A_3 C18_3 H18B_3 108.2 . . ?

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
N2_1 C1_1 N1_1 C2_1 -0.1(3) . . . . ?
Pt1_1 C1_1 N1_1 C2_1 178.18(19) . . . . ?
N2_1 C1_1 N1_1 C1_2 175.6(2) . . . . ?
Pt1_1 C1_1 N1_1 C1_2 -6.1(4) . . . . ?
C1_1 N1_1 C2_1 C3_1 -0.3(3) . . . . ?
C1_2 N1_1 C2_1 C3_1 -176.4(2) . . . . ?
N1_1 C1_1 N2_1 C3_1 0.4(3) . . . . ?
Pt1_1 C1_1 N2_1 C3_1 -178.02(17) . . . . ?
N1_1 C1_1 N2_1 C10_2 -165.1(2) . . . . ?
Pt1_1 C1_1 N2_1 C10_2 16.5(3) . . . . ?
N1_1 C2_1 C3_1 N2_1 0.5(3) . . . . ?
C1_1 N2_1 C3_1 C2_1 -0.6(3) . . . . ?
C10_2 N2_1 C3_1 C2_1 166.2(2) . . . . ?
C1_1 N1_1 C1_2 C6_2 124.6(3) . . . . ?
C2_1 N1_1 C1_2 C6_2 -60.0(3) . . . . ?
C1_1 N1_1 C1_2 C2_2 -63.0(3) . . . . ?
C2_1 N1_1 C1_2 C2_2 112.4(3) . . . . ?
C6_2 C1_2 C2_2 C3_2 -3.6(4) . . . . ?
N1_1 C1_2 C2_2 C3_2 -175.8(2) . . . . ?
C6_2 C1_2 C2_2 C7_2 173.1(3) . . . . ?
N1_1 C1_2 C2_2 C7_2 0.9(4) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.9(4) . . . . ?
C7_2 C2_2 C3_2 C4_2 -175.9(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 1.5(4) . . . . ?
C2_2 C3_2 C4_2 C8_2 178.8(3) . . . . ?
C3_2 C4_2 C5_2 C6_2 -1.4(4) . . . . ?
C8_2 C4_2 C5_2 C6_2 -178.8(3) . . . . ?
C4_2 C5_2 C6_2 C1_2 -1.1(4) . . . . ?
C4_2 C5_2 C6_2 C9_2 176.4(3) . . . . ?
C2_2 C1_2 C6_2 C5_2 3.7(4) . . . . ?
N1_1 C1_2 C6_2 C5_2 175.9(2) . . . . ?
C2_2 C1_2 C6_2 C9_2 -173.7(3) . . . . ?
N1_1 C1_2 C6_2 C9_2 -1.5(4) . . . . ?
C1_1 N2_1 C10_2 C11_2 94.6(3) . . . . ?
C3_1 N2_1 C10_2 C11_2 -69.8(3) . . . . ?
C1_1 N2_1 C10_2 C15_2 -89.5(3) . . . . ?
C3_1 N2_1 C10_2 C15_2 106.1(3) . . . . ?
C15_2 C10_2 C11_2 C12_2 1.6(4) . . . . ?
N2_1 C10_2 C11_2 C12_2 177.4(2) . . . . ?
C15_2 C10_2 C11_2 C16_2 -176.3(3) . . . . ?
N2_1 C10_2 C11_2 C16_2 -0.5(4) . . . . ?
C10_2 C11_2 C12_2 C13_2 -1.9(4) . . . . ?
C16_2 C11_2 C12_2 C13_2 176.0(3) . . . . ?
C11_2 C12_2 C13_2 C14_2 1.4(4) . . . . ?
C11_2 C12_2 C13_2 C17_2 -176.0(3) . . . . ?
C12_2 C13_2 C14_2 C15_2 -0.4(4) . . . . ?
C17_2 C13_2 C14_2 C15_2 177.0(3) . . . . ?
C13_2 C14_2 C15_2 C10_2 0.0(4) . . . . ?
C13_2 C14_2 C15_2 C18_2 -179.3(3) . . . . ?
C11_2 C10_2 C15_2 C14_2 -0.6(4) . . . . ?
N2_1 C10_2 C15_2 C14_2 -176.3(2) . . . . ?
C11_2 C10_2 C15_2 C18_2 178.7(3) . . . . ?
N2_1 C10_2 C15_2 C18_2 3.1(4) . . . . ?
C13_3 P2_1 C1_3 C2_3 -173.92(19) . . . . ?
C7_3 P2_1 C1_3 C2_3 -59.5(2) . . . . ?
Pt1_1 P2_1 C1_3 C2_3 64.9(2) . . . . ?
C13_3 P2_1 C1_3 C6_3 62.6(2) . . . . ?
C7_3 P2_1 C1_3 C6_3 176.96(19) . . . . ?
Pt1_1 P2_1 C1_3 C6_3 -58.6(2) . . . . ?
C6_3 C1_3 C2_3 C3_3 -57.1(3) . . . . ?
P2_1 C1_3 C2_3 C3_3 178.2(2) . . . . ?
C1_3 C2_3 C3_3 C4_3 57.2(3) . . . . ?
C2_3 C3_3 C4_3 C5_3 -55.6(3) . . . . ?
C3_3 C4_3 C5_3 C6_3 55.1(3) . . . . ?
C4_3 C5_3 C6_3 C1_3 -55.8(3) . . . . ?
C2_3 C1_3 C6_3 C5_3 56.2(3) . . . . ?
P2_1 C1_3 C6_3 C5_3 -179.1(2) . . . . ?
C13_3 P2_1 C7_3 C12_3 -58.9(2) . . . . ?
C1_3 P2_1 C7_3 C12_3 -169.01(19) . . . . ?
Pt1_1 P2_1 C7_3 C12_3 71.3(2) . . . . ?
C13_3 P2_1 C7_3 C8_3 70.1(2) . . . . ?
C1_3 P2_1 C7_3 C8_3 -40.0(2) . . . . ?
Pt1_1 P2_1 C7_3 C8_3 -159.68(19) . . . . ?
C12_3 C7_3 C8_3 C9_3 -57.3(3) . . . . ?
P2_1 C7_3 C8_3 C9_3 172.8(2) . . . . ?
C7_3 C8_3 C9_3 C10_3 56.4(3) . . . . ?
C8_3 C9_3 C10_3 C11_3 -55.3(3) . . . . ?
C9_3 C10_3 C11_3 C12_3 55.5(3) . . . . ?
C10_3 C11_3 C12_3 C7_3 -57.5(3) . . . . ?
C8_3 C7_3 C12_3 C11_3 58.2(3) . . . . ?
P2_1 C7_3 C12_3 C11_3 -168.66(19) . . . . ?
C1_3 P2_1 C13_3 C18_3 54.4(2) . . . . ?
C7_3 P2_1 C13_3 C18_3 -56.0(2) . . . . ?
Pt1_1 P2_1 C13_3 C18_3 172.40(18) . . . . ?
C1_3 P2_1 C13_3 C14_3 -174.4(2) . . . . ?
C7_3 P2_1 C13_3 C14_3 75.2(2) . . . . ?
Pt1_1 P2_1 C13_3 C14_3 -56.4(2) . . . . ?
C18_3 C13_3 C14_3 C15_3 -56.9(3) . . . . ?
P2_1 C13_3 C14_3 C15_3 169.4(2) . . . . ?
C13_3 C14_3 C15_3 C16_3 54.9(3) . . . . ?
C14_3 C15_3 C16_3 C17_3 -55.1(3) . . . . ?
C15_3 C16_3 C17_3 C18_3 56.1(4) . . . . ?
C14_3 C13_3 C18_3 C17_3 59.0(3) . . . . ?
P2_1 C13_3 C18_3 C17_3 -167.7(2) . . . . ?
C16_3 C17_3 C18_3 C13_3 -58.3(3) . . . . ?

_refine_diff_density_max         2.098
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.107

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_test_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1885931'
_audit_update_record             
;
2018-12-18 deposited with the CCDC.
2019-01-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H66 As Cl3 P2 Pt'
_chemical_formula_sum            'C36 H66 As Cl3 P2 Pt'
_chemical_formula_weight         937.18

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'
P P 0.1023 0.0942 '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'
As As 0.0499 2.0058 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0229(4)
_cell_length_b                   13.4142(5)
_cell_length_c                   15.1155(6)
_cell_angle_alpha                89.3400(10)
_cell_angle_beta                 89.1100(10)
_cell_angle_gamma                74.4180(10)
_cell_volume                     1957.28(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9808
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      26.79

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_F_000             948
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.069
_exptl_absorpt_coefficient_mu    4.734
_shelx_estimated_absorpt_T_min   0.404
_shelx_estimated_absorpt_T_max   0.736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6128
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2014/4 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            29826
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.489
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7947
_reflns_number_gt                7565
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0170P)²+2.8646P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   iterative
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7947
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0155
_refine_ls_wR_factor_ref         0.0378
_refine_ls_wR_factor_gt          0.0370
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_restrained_S_all      0.931
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.27177(2) 0.72401(2) 0.27047(2) 0.00912(3) Uani 1 1 d . . . . .
C1 C 0.1025(2) 0.57219(15) 0.14660(13) 0.0122(4) Uani 1 1 d . . . . .
H00H H 0.0365 0.5757 0.0970 0.015 Uiso 1 1 calc R U . . .
Cl1 Cl 0.05457(5) 0.82127(4) 0.33125(3) 0.01568(10) Uani 1 1 d . . . . .
As1 As 0.46137(2) 0.59961(2) 0.20785(2) 0.01255(5) Uani 1 1 d . . . . .
P1 P 0.15526(5) 0.69384(4) 0.14336(3) 0.00960(10) Uani 1 1 d . . . . .
P2 P 0.37785(5) 0.79136(4) 0.38552(3) 0.01050(10) Uani 1 1 d . . . . .
C2 C 0.0229(2) 0.56449(16) 0.23285(15) 0.0179(4) Uani 1 1 d . . . . .
H018 H 0.0855 0.5594 0.2837 0.022 Uiso 1 1 calc R U . . .
H019 H -0.0545 0.6278 0.2401 0.022 Uiso 1 1 calc R U . . .
Cl2 Cl 0.53336(6) 0.48650(4) 0.31751(3) 0.02083(11) Uani 1 1 d . . . . .
Cl3 Cl 0.64837(5) 0.66093(4) 0.19330(4) 0.01889(11) Uani 1 1 d . . . . .
C3 C -0.0342(3) 0.46978(17) 0.23182(16) 0.0231(5) Uani 1 1 d . . . . .
H01Y H -0.0795 0.4637 0.2895 0.028 Uiso 1 1 calc R U . . .
H01Z H -0.1053 0.4792 0.1854 0.028 Uiso 1 1 calc R U . . .
C15 C -0.1211(2) 0.98642(16) 0.11587(14) 0.0165(4) Uani 1 1 d . . . . .
H00O H -0.1594 0.9890 0.1768 0.020 Uiso 1 1 calc R U . . .
H00P H -0.1038 1.0543 0.1022 0.020 Uiso 1 1 calc R U . . .
C14 C -0.2262(2) 0.96641(17) 0.05099(15) 0.0180(4) Uani 1 1 d . . . . .
H010 H -0.1921 0.9705 -0.0104 0.022 Uiso 1 1 calc R U . . .
H011 H -0.3152 1.0202 0.0579 0.022 Uiso 1 1 calc R U . . .
C6 C 0.2206(2) 0.47318(16) 0.13373(16) 0.0197(5) Uani 1 1 d . . . . .
H00S H 0.2717 0.4782 0.0780 0.024 Uiso 1 1 calc R U . . .
H00T H 0.2863 0.4647 0.1833 0.024 Uiso 1 1 calc R U . . .
C11 C -0.0093(2) 0.79503(15) 0.12852(13) 0.0118(4) Uani 1 1 d . . . . .
H11 H -0.0573 0.8013 0.1875 0.014 Uiso 1 1 calc R U . . .
C13 C -0.2492(2) 0.85971(17) 0.06772(15) 0.0182(4) Uani 1 1 d . . . . .
H012 H -0.3142 0.8469 0.0234 0.022 Uiso 1 1 calc R U . . .
H013 H -0.2920 0.8583 0.1270 0.022 Uiso 1 1 calc R U . . .
C12 C -0.1138(2) 0.77397(16) 0.06247(14) 0.0147(4) Uani 1 1 d . . . . .
H00K H -0.0747 0.7708 0.0017 0.018 Uiso 1 1 calc R U . . .
H00L H -0.1318 0.7064 0.0764 0.018 Uiso 1 1 calc R U . . .
C16 C 0.0153(2) 0.90146(15) 0.11020(14) 0.0132(4) Uani 1 1 d . . . . .
H00F H 0.0808 0.9148 0.1539 0.016 Uiso 1 1 calc R U . . .
H00G H 0.0571 0.9022 0.0505 0.016 Uiso 1 1 calc R U . . .
C5 C 0.1608(2) 0.37982(16) 0.13032(15) 0.0194(5) Uani 1 1 d . . . . .
H01E H 0.0993 0.3869 0.0787 0.023 Uiso 1 1 calc R U . . .
H01F H 0.2372 0.3160 0.1226 0.023 Uiso 1 1 calc R U . . .
C4 C 0.0792(2) 0.37031(17) 0.21422(16) 0.0214(5) Uani 1 1 d . . . . .
H01Q H 0.1429 0.3551 0.2650 0.026 Uiso 1 1 calc R U . . .
H01R H 0.0369 0.3120 0.2083 0.026 Uiso 1 1 calc R U . . .
C21 C 0.2639(2) 0.68410(15) 0.04158(13) 0.0118(4) Uani 1 1 d . . . . .
H21 H 0.3362 0.6166 0.0474 0.014 Uiso 1 1 calc R U . . .
C22 C 0.3454(2) 0.76634(16) 0.03450(13) 0.0135(4) Uani 1 1 d . . . . .
H00I H 0.2807 0.8350 0.0227 0.016 Uiso 1 1 calc R U . . .
H00J H 0.3919 0.7699 0.0912 0.016 Uiso 1 1 calc R U . . .
C23 C 0.4538(2) 0.73898(18) -0.04041(14) 0.0172(4) Uani 1 1 d . . . . .
H01C H 0.5021 0.7942 -0.0462 0.021 Uiso 1 1 calc R U . . .
H01D H 0.5236 0.6736 -0.0254 0.021 Uiso 1 1 calc R U . . .
C24 C 0.3878(2) 0.72677(18) -0.12852(14) 0.0175(4) Uani 1 1 d . . . . .
H01K H 0.3281 0.7947 -0.1478 0.021 Uiso 1 1 calc R U . . .
H01L H 0.4614 0.7031 -0.1740 0.021 Uiso 1 1 calc R U . . .
C25 C 0.3012(2) 0.64914(17) -0.12115(14) 0.0179(4) Uani 1 1 d . . . . .
H014 H 0.3630 0.5792 -0.1099 0.021 Uiso 1 1 calc R U . . .
H015 H 0.2540 0.6473 -0.1779 0.021 Uiso 1 1 calc R U . . .
C26 C 0.1926(2) 0.67724(17) -0.04644(13) 0.0147(4) Uani 1 1 d . . . . .
H00U H 0.1410 0.6240 -0.0417 0.018 Uiso 1 1 calc R U . . .
H00V H 0.1257 0.7445 -0.0599 0.018 Uiso 1 1 calc R U . . .
C31 C 0.5582(2) 0.72226(16) 0.41640(13) 0.0141(4) Uani 1 1 d . . . . .
H31 H 0.6010 0.6836 0.3623 0.017 Uiso 1 1 calc R U . . .
C32 C 0.5632(2) 0.63908(17) 0.48856(14) 0.0169(4) Uani 1 1 d . . . . .
H32 H 0.5273 0.6731 0.5451 0.020 Uiso 1 1 calc R U . . .
H00E H 0.5032 0.5949 0.4716 0.020 Uiso 1 1 calc R U . . .
C33 C 0.7113(2) 0.57184(18) 0.50114(16) 0.0233(5) Uani 1 1 d . . . . .
H01I H 0.7124 0.5205 0.5488 0.028 Uiso 1 1 calc R U . . .
H01J H 0.7448 0.5337 0.4459 0.028 Uiso 1 1 calc R U . . .
C34 C 0.8074(3) 0.6379(2) 0.52486(17) 0.0271(5) Uani 1 1 d . . . . .
H01U H 0.7802 0.6698 0.5834 0.033 Uiso 1 1 calc R U . . .
H01V H 0.9036 0.5936 0.5288 0.033 Uiso 1 1 calc R U . . .
C35 C 0.8012(2) 0.7224(2) 0.45596(17) 0.0270(5) Uani 1 1 d . . . . .
H01O H 0.8396 0.6901 0.3992 0.032 Uiso 1 1 calc R U . . .
H01P H 0.8598 0.7668 0.4751 0.032 Uiso 1 1 calc R U . . .
C36 C 0.6537(2) 0.78977(18) 0.44134(16) 0.0215(5) Uani 1 1 d . . . . .
H016 H 0.6542 0.8406 0.3934 0.026 Uiso 1 1 calc R U . . .
H017 H 0.6184 0.8284 0.4960 0.026 Uiso 1 1 calc R U . . .
C41 C 0.2694(2) 0.82090(16) 0.48703(13) 0.0134(4) Uani 1 1 d . . . . .
H41 H 0.1818 0.8708 0.4668 0.016 Uiso 1 1 calc R U . . .
C42 C 0.3232(2) 0.87959(18) 0.55923(14) 0.0188(4) Uani 1 1 d . . . . .
H00Y H 0.4054 0.8330 0.5875 0.023 Uiso 1 1 calc R U . . .
H00Z H 0.3511 0.9388 0.5325 0.023 Uiso 1 1 calc R U . . .
C43 C 0.2087(3) 0.9188(2) 0.62880(16) 0.0269(5) Uani 1 1 d . . . . .
H01A H 0.2446 0.9538 0.6766 0.032 Uiso 1 1 calc R U . . .
H01B H 0.1301 0.9701 0.6012 0.032 Uiso 1 1 calc R U . . .
C44 C 0.1580(3) 0.8302(2) 0.66808(16) 0.0302(6) Uani 1 1 d . . . . .
H020 H 0.2341 0.7828 0.7012 0.036 Uiso 1 1 calc R U . . .
H021 H 0.0807 0.8583 0.7102 0.036 Uiso 1 1 calc R U . . .
C45 C 0.1091(2) 0.7700(2) 0.59640(15) 0.0232(5) Uani 1 1 d . . . . .
H01M H 0.0266 0.8155 0.5675 0.028 Uiso 1 1 calc R U . . .
H01N H 0.0817 0.7109 0.6237 0.028 Uiso 1 1 calc R U . . .
C46 C 0.2221(2) 0.72983(17) 0.52681(14) 0.0168(4) Uani 1 1 d . . . . .
H00M H 0.1860 0.6941 0.4795 0.020 Uiso 1 1 calc R U . . .
H00N H 0.3017 0.6794 0.5542 0.020 Uiso 1 1 calc R U . . .
C51 C 0.3860(2) 0.92200(15) 0.34657(14) 0.0137(4) Uani 1 1 d . . . . .
H51 H 0.4458 0.9467 0.3888 0.016 Uiso 1 1 calc R U . . .
C52 C 0.4562(2) 0.91558(17) 0.25528(15) 0.0202(5) Uani 1 1 d . . . . .
H00W H 0.5490 0.8657 0.2579 0.024 Uiso 1 1 calc R U . . .
H00X H 0.4007 0.8897 0.2119 0.024 Uiso 1 1 calc R U . . .
C53 C 0.4714(3) 1.02119(18) 0.22423(18) 0.0283(6) Uani 1 1 d . . . . .
H01S H 0.5352 1.0436 0.2639 0.034 Uiso 1 1 calc R U . . .
H01T H 0.5122 1.0148 0.1638 0.034 Uiso 1 1 calc R U . . .
C54 C 0.3326(3) 1.10208(18) 0.22390(17) 0.0258(5) Uani 1 1 d . . . . .
H01W H 0.2724 1.0840 0.1790 0.031 Uiso 1 1 calc R U . . .
H01X H 0.3466 1.1703 0.2077 0.031 Uiso 1 1 calc R U . . .
C55 C 0.2624(2) 1.10866(17) 0.31415(16) 0.0218(5) Uani 1 1 d . . . . .
H01G H 0.1701 1.1592 0.3114 0.026 Uiso 1 1 calc R U . . .
H01H H 0.3182 1.1339 0.3578 0.026 Uiso 1 1 calc R U . . .
C56 C 0.2454(2) 1.00377(16) 0.34488(16) 0.0196(5) Uani 1 1 d . . . . .
H00Q H 0.1826 0.9813 0.3044 0.024 Uiso 1 1 calc R U . . .
H00R H 0.2030 1.0105 0.4049 0.024 Uiso 1 1 calc R U . . .


_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 2.3581(5) . ?
Pt1 As1 2.3599(2) . ?
Pt1 P2 2.3622(5) . ?
Pt1 Cl1 2.3927(5) . ?
C1 C2 1.535(3) . ?
C1 C6 1.536(3) . ?
C1 P1 1.846(2) . ?
C1 H00H 1.0000 . ?
As1 Cl2 2.2275(6) . ?
As1 Cl3 2.2471(5) . ?
P1 C11 1.848(2) . ?
P1 C21 1.856(2) . ?
P2 C41 1.851(2) . ?
P2 C31 1.860(2) . ?
P2 C51 1.864(2) . ?
C2 C3 1.527(3) . ?
C2 H018 0.9900 . ?
C2 H019 0.9900 . ?
C3 C4 1.526(3) . ?
C3 H01Y 0.9900 . ?
C3 H01Z 0.9900 . ?
C15 C14 1.528(3) . ?
C15 C16 1.529(3) . ?
C15 H00O 0.9900 . ?
C15 H00P 0.9900 . ?
C14 C13 1.527(3) . ?
C14 H010 0.9900 . ?
C14 H011 0.9900 . ?
C6 C5 1.529(3) . ?
C6 H00S 0.9900 . ?
C6 H00T 0.9900 . ?
C11 C16 1.534(3) . ?
C11 C12 1.540(3) . ?
C11 H11 1.0000 . ?
C13 C12 1.527(3) . ?
C13 H012 0.9900 . ?
C13 H013 0.9900 . ?
C12 H00K 0.9900 . ?
C12 H00L 0.9900 . ?
C16 H00F 0.9900 . ?
C16 H00G 0.9900 . ?
C5 C4 1.521(3) . ?
C5 H01E 0.9900 . ?
C5 H01F 0.9900 . ?
C4 H01Q 0.9900 . ?
C4 H01R 0.9900 . ?
C21 C26 1.535(3) . ?
C21 C22 1.540(3) . ?
C21 H21 1.0000 . ?
C22 C23 1.535(3) . ?
C22 H00I 0.9900 . ?
C22 H00J 0.9900 . ?
C23 C24 1.526(3) . ?
C23 H01C 0.9900 . ?
C23 H01D 0.9900 . ?
C24 C25 1.526(3) . ?
C24 H01K 0.9900 . ?
C24 H01L 0.9900 . ?
C25 C26 1.534(3) . ?
C25 H014 0.9900 . ?
C25 H015 0.9900 . ?
C26 H00U 0.9900 . ?
C26 H00V 0.9900 . ?
C31 C36 1.538(3) . ?
C31 C32 1.543(3) . ?
C31 H31 1.0000 . ?
C32 C33 1.529(3) . ?
C32 H32 0.9900 . ?
C32 H00E 0.9900 . ?
C33 C34 1.523(3) . ?
C33 H01I 0.9900 . ?
C33 H01J 0.9900 . ?
C34 C35 1.519(4) . ?
C34 H01U 0.9900 . ?
C34 H01V 0.9900 . ?
C35 C36 1.529(3) . ?
C35 H01O 0.9900 . ?
C35 H01P 0.9900 . ?
C36 H016 0.9900 . ?
C36 H017 0.9900 . ?
C41 C42 1.539(3) . ?
C41 C46 1.538(3) . ?
C41 H41 1.0000 . ?
C42 C43 1.533(3) . ?
C42 H00Y 0.9900 . ?
C42 H00Z 0.9900 . ?
C43 C44 1.524(4) . ?
C43 H01A 0.9900 . ?
C43 H01B 0.9900 . ?
C44 C45 1.521(3) . ?
C44 H020 0.9900 . ?
C44 H021 0.9900 . ?
C45 C46 1.526(3) . ?
C45 H01M 0.9900 . ?
C45 H01N 0.9900 . ?
C46 H00M 0.9900 . ?
C46 H00N 0.9900 . ?
C51 C52 1.532(3) . ?
C51 C56 1.536(3) . ?
C51 H51 1.0000 . ?
C52 C53 1.532(3) . ?
C52 H00W 0.9900 . ?
C52 H00X 0.9900 . ?
C53 C54 1.517(3) . ?
C53 H01S 0.9900 . ?
C53 H01T 0.9900 . ?
C54 C55 1.518(3) . ?
C54 H01W 0.9900 . ?
C54 H01X 0.9900 . ?
C55 C56 1.528(3) . ?
C55 H01G 0.9900 . ?
C55 H01H 0.9900 . ?
C56 H00Q 0.9900 . ?
C56 H00R 0.9900 . ?

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
P1 Pt1 As1 83.875(14) . . ?
P1 Pt1 P2 167.516(17) . . ?
As1 Pt1 P2 101.970(14) . . ?
P1 Pt1 Cl1 89.071(17) . . ?
As1 Pt1 Cl1 167.601(14) . . ?
P2 Pt1 Cl1 86.979(17) . . ?
C2 C1 C6 109.91(17) . . ?
C2 C1 P1 110.30(14) . . ?
C6 C1 P1 115.18(14) . . ?
C2 C1 H00H 107.0 . . ?
C6 C1 H00H 107.0 . . ?
P1 C1 H00H 107.0 . . ?
Cl2 As1 Cl3 99.19(2) . . ?
Cl2 As1 Pt1 103.858(17) . . ?
Cl3 As1 Pt1 111.439(16) . . ?
C1 P1 C11 103.88(9) . . ?
C1 P1 C21 104.45(9) . . ?
C11 P1 C21 109.79(9) . . ?
C1 P1 Pt1 114.50(7) . . ?
C11 P1 Pt1 111.33(6) . . ?
C21 P1 Pt1 112.36(6) . . ?
C41 P2 C31 109.20(9) . . ?
C41 P2 C51 102.74(9) . . ?
C31 P2 C51 105.39(9) . . ?
C41 P2 Pt1 113.45(7) . . ?
C31 P2 Pt1 118.74(7) . . ?
C51 P2 Pt1 105.66(7) . . ?
C3 C2 C1 110.60(18) . . ?
C3 C2 H018 109.5 . . ?
C1 C2 H018 109.5 . . ?
C3 C2 H019 109.5 . . ?
C1 C2 H019 109.5 . . ?
H018 C2 H019 108.1 . . ?
C4 C3 C2 111.96(19) . . ?
C4 C3 H01Y 109.2 . . ?
C2 C3 H01Y 109.2 . . ?
C4 C3 H01Z 109.2 . . ?
C2 C3 H01Z 109.2 . . ?
H01Y C3 H01Z 107.9 . . ?
C14 C15 C16 110.90(17) . . ?
C14 C15 H00O 109.5 . . ?
C16 C15 H00O 109.5 . . ?
C14 C15 H00P 109.5 . . ?
C16 C15 H00P 109.5 . . ?
H00O C15 H00P 108.0 . . ?
C15 C14 C13 110.44(18) . . ?
C15 C14 H010 109.6 . . ?
C13 C14 H010 109.6 . . ?
C15 C14 H011 109.6 . . ?
C13 C14 H011 109.6 . . ?
H010 C14 H011 108.1 . . ?
C5 C6 C1 109.48(18) . . ?
C5 C6 H00S 109.8 . . ?
C1 C6 H00S 109.8 . . ?
C5 C6 H00T 109.8 . . ?
C1 C6 H00T 109.8 . . ?
H00S C6 H00T 108.2 . . ?
C16 C11 C12 110.31(16) . . ?
C16 C11 P1 111.74(14) . . ?
C12 C11 P1 117.77(14) . . ?
C16 C11 H11 105.3 . . ?
C12 C11 H11 105.3 . . ?
P1 C11 H11 105.3 . . ?
C14 C13 C12 111.84(17) . . ?
C14 C13 H012 109.2 . . ?
C12 C13 H012 109.2 . . ?
C14 C13 H013 109.2 . . ?
C12 C13 H013 109.2 . . ?
H012 C13 H013 107.9 . . ?
C13 C12 C11 109.97(17) . . ?
C13 C12 H00K 109.7 . . ?
C11 C12 H00K 109.7 . . ?
C13 C12 H00L 109.7 . . ?
C11 C12 H00L 109.7 . . ?
H00K C12 H00L 108.2 . . ?
C15 C16 C11 110.52(17) . . ?
C15 C16 H00F 109.5 . . ?
C11 C16 H00F 109.5 . . ?
C15 C16 H00G 109.5 . . ?
C11 C16 H00G 109.5 . . ?
H00F C16 H00G 108.1 . . ?
C4 C5 C6 111.47(18) . . ?
C4 C5 H01E 109.3 . . ?
C6 C5 H01E 109.3 . . ?
C4 C5 H01F 109.3 . . ?
C6 C5 H01F 109.3 . . ?
H01E C5 H01F 108.0 . . ?
C5 C4 C3 111.13(18) . . ?
C5 C4 H01Q 109.4 . . ?
C3 C4 H01Q 109.4 . . ?
C5 C4 H01R 109.4 . . ?
C3 C4 H01R 109.4 . . ?
H01Q C4 H01R 108.0 . . ?
C26 C21 C22 109.95(16) . . ?
C26 C21 P1 116.62(14) . . ?
C22 C21 P1 113.99(13) . . ?
C26 C21 H21 105.0 . . ?
C22 C21 H21 105.0 . . ?
P1 C21 H21 105.0 . . ?
C23 C22 C21 110.17(16) . . ?
C23 C22 H00I 109.6 . . ?
C21 C22 H00I 109.6 . . ?
C23 C22 H00J 109.6 . . ?
C21 C22 H00J 109.6 . . ?
H00I C22 H00J 108.1 . . ?
C24 C23 C22 111.61(17) . . ?
C24 C23 H01C 109.3 . . ?
C22 C23 H01C 109.3 . . ?
C24 C23 H01D 109.3 . . ?
C22 C23 H01D 109.3 . . ?
H01C C23 H01D 108.0 . . ?
C25 C24 C23 111.47(18) . . ?
C25 C24 H01K 109.3 . . ?
C23 C24 H01K 109.3 . . ?
C25 C24 H01L 109.3 . . ?
C23 C24 H01L 109.3 . . ?
H01K C24 H01L 108.0 . . ?
C24 C25 C26 111.66(17) . . ?
C24 C25 H014 109.3 . . ?
C26 C25 H014 109.3 . . ?
C24 C25 H015 109.3 . . ?
C26 C25 H015 109.3 . . ?
H014 C25 H015 107.9 . . ?
C25 C26 C21 109.91(17) . . ?
C25 C26 H00U 109.7 . . ?
C21 C26 H00U 109.7 . . ?
C25 C26 H00V 109.7 . . ?
C21 C26 H00V 109.7 . . ?
H00U C26 H00V 108.2 . . ?
C36 C31 C32 109.77(17) . . ?
C36 C31 P2 116.75(15) . . ?
C32 C31 P2 112.41(14) . . ?
C36 C31 H31 105.7 . . ?
C32 C31 H31 105.7 . . ?
P2 C31 H31 105.7 . . ?
C33 C32 C31 110.95(18) . . ?
C33 C32 H32 109.4 . . ?
C31 C32 H32 109.4 . . ?
C33 C32 H00E 109.4 . . ?
C31 C32 H00E 109.4 . . ?
H32 C32 H00E 108.0 . . ?
C34 C33 C32 110.82(19) . . ?
C34 C33 H01I 109.5 . . ?
C32 C33 H01I 109.5 . . ?
C34 C33 H01J 109.5 . . ?
C32 C33 H01J 109.5 . . ?
H01I C33 H01J 108.1 . . ?
C35 C34 C33 110.94(19) . . ?
C35 C34 H01U 109.5 . . ?
C33 C34 H01U 109.5 . . ?
C35 C34 H01V 109.5 . . ?
C33 C34 H01V 109.5 . . ?
H01U C34 H01V 108.0 . . ?
C34 C35 C36 112.6(2) . . ?
C34 C35 H01O 109.1 . . ?
C36 C35 H01O 109.1 . . ?
C34 C35 H01P 109.1 . . ?
C36 C35 H01P 109.1 . . ?
H01O C35 H01P 107.8 . . ?
C35 C36 C31 110.35(19) . . ?
C35 C36 H016 109.6 . . ?
C31 C36 H016 109.6 . . ?
C35 C36 H017 109.6 . . ?
C31 C36 H017 109.6 . . ?
H016 C36 H017 108.1 . . ?
C42 C41 C46 111.10(17) . . ?
C42 C41 P2 115.83(15) . . ?
C46 C41 P2 115.39(14) . . ?
C42 C41 H41 104.3 . . ?
C46 C41 H41 104.3 . . ?
P2 C41 H41 104.3 . . ?
C43 C42 C41 109.35(18) . . ?
C43 C42 H00Y 109.8 . . ?
C41 C42 H00Y 109.8 . . ?
C43 C42 H00Z 109.8 . . ?
C41 C42 H00Z 109.8 . . ?
H00Y C42 H00Z 108.3 . . ?
C44 C43 C42 111.3(2) . . ?
C44 C43 H01A 109.4 . . ?
C42 C43 H01A 109.4 . . ?
C44 C43 H01B 109.4 . . ?
C42 C43 H01B 109.4 . . ?
H01A C43 H01B 108.0 . . ?
C45 C44 C43 111.38(19) . . ?
C45 C44 H020 109.4 . . ?
C43 C44 H020 109.4 . . ?
C45 C44 H021 109.4 . . ?
C43 C44 H021 109.4 . . ?
H020 C44 H021 108.0 . . ?
C44 C45 C46 111.51(19) . . ?
C44 C45 H01M 109.3 . . ?
C46 C45 H01M 109.3 . . ?
C44 C45 H01N 109.3 . . ?
C46 C45 H01N 109.3 . . ?
H01M C45 H01N 108.0 . . ?
C45 C46 C41 109.53(18) . . ?
C45 C46 H00M 109.8 . . ?
C41 C46 H00M 109.8 . . ?
C45 C46 H00N 109.8 . . ?
C41 C46 H00N 109.8 . . ?
H00M C46 H00N 108.2 . . ?
C52 C51 C56 109.83(18) . . ?
C52 C51 P2 110.78(14) . . ?
C56 C51 P2 114.49(14) . . ?
C52 C51 H51 107.1 . . ?
C56 C51 H51 107.1 . . ?
P2 C51 H51 107.1 . . ?
C53 C52 C51 111.66(18) . . ?
C53 C52 H00W 109.3 . . ?
C51 C52 H00W 109.3 . . ?
C53 C52 H00X 109.3 . . ?
C51 C52 H00X 109.3 . . ?
H00W C52 H00X 107.9 . . ?
C54 C53 C52 111.4(2) . . ?
C54 C53 H01S 109.4 . . ?
C52 C53 H01S 109.4 . . ?
C54 C53 H01T 109.4 . . ?
C52 C53 H01T 109.4 . . ?
H01S C53 H01T 108.0 . . ?
C53 C54 C55 110.8(2) . . ?
C53 C54 H01W 109.5 . . ?
C55 C54 H01W 109.5 . . ?
C53 C54 H01X 109.5 . . ?
C55 C54 H01X 109.5 . . ?
H01W C54 H01X 108.1 . . ?
C54 C55 C56 111.78(19) . . ?
C54 C55 H01G 109.3 . . ?
C56 C55 H01G 109.3 . . ?
C54 C55 H01H 109.3 . . ?
C56 C55 H01H 109.3 . . ?
H01G C55 H01H 107.9 . . ?
C55 C56 C51 110.89(18) . . ?
C55 C56 H00Q 109.5 . . ?
C51 C56 H00Q 109.5 . . ?
C55 C56 H00R 109.5 . . ?
C51 C56 H00R 109.5 . . ?
H00Q C56 H00R 108.0 . . ?

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
C2 C1 P1 C11 -70.46(16) . . . . ?
C6 C1 P1 C11 164.42(15) . . . . ?
C2 C1 P1 C21 174.46(15) . . . . ?
C6 C1 P1 C21 49.35(17) . . . . ?
C2 C1 P1 Pt1 51.16(16) . . . . ?
C6 C1 P1 Pt1 -73.95(16) . . . . ?
C6 C1 C2 C3 -57.9(2) . . . . ?
P1 C1 C2 C3 174.08(16) . . . . ?
C1 C2 C3 C4 55.1(3) . . . . ?
C16 C15 C14 C13 56.3(2) . . . . ?
C2 C1 C6 C5 59.3(2) . . . . ?
P1 C1 C6 C5 -175.39(15) . . . . ?
C1 P1 C11 C16 -171.40(14) . . . . ?
C21 P1 C11 C16 -60.17(16) . . . . ?
Pt1 P1 C11 C16 64.89(15) . . . . ?
C1 P1 C11 C12 -42.17(17) . . . . ?
C21 P1 C11 C12 69.05(17) . . . . ?
Pt1 P1 C11 C12 -165.88(13) . . . . ?
C15 C14 C13 C12 -56.3(2) . . . . ?
C14 C13 C12 C11 56.7(2) . . . . ?
C16 C11 C12 C13 -57.0(2) . . . . ?
P1 C11 C12 C13 173.08(14) . . . . ?
C14 C15 C16 C11 -57.5(2) . . . . ?
C12 C11 C16 C15 57.8(2) . . . . ?
P1 C11 C16 C15 -169.14(14) . . . . ?
C1 C6 C5 C4 -58.4(2) . . . . ?
C6 C5 C4 C3 55.4(3) . . . . ?
C2 C3 C4 C5 -53.6(3) . . . . ?
C1 P1 C21 C26 62.26(17) . . . . ?
C11 P1 C21 C26 -48.59(17) . . . . ?
Pt1 P1 C21 C26 -173.06(13) . . . . ?
C1 P1 C21 C22 -167.89(14) . . . . ?
C11 P1 C21 C22 81.26(16) . . . . ?
Pt1 P1 C21 C22 -43.21(16) . . . . ?
C26 C21 C22 C23 -58.7(2) . . . . ?
P1 C21 C22 C23 168.23(14) . . . . ?
C21 C22 C23 C24 56.2(2) . . . . ?
C22 C23 C24 C25 -54.0(2) . . . . ?
C23 C24 C25 C26 54.4(2) . . . . ?
C24 C25 C26 C21 -57.0(2) . . . . ?
C22 C21 C26 C25 58.9(2) . . . . ?
P1 C21 C26 C25 -169.33(14) . . . . ?
C41 P2 C31 C36 -85.49(17) . . . . ?
C51 P2 C31 C36 24.27(18) . . . . ?
Pt1 P2 C31 C36 142.32(14) . . . . ?
C41 P2 C31 C32 42.65(17) . . . . ?
C51 P2 C31 C32 152.41(15) . . . . ?
Pt1 P2 C31 C32 -89.54(15) . . . . ?
C36 C31 C32 C33 -57.9(2) . . . . ?
P2 C31 C32 C33 170.42(15) . . . . ?
C31 C32 C33 C34 57.5(2) . . . . ?
C32 C33 C34 C35 -55.4(3) . . . . ?
C33 C34 C35 C36 55.1(3) . . . . ?
C34 C35 C36 C31 -55.7(3) . . . . ?
C32 C31 C36 C35 56.2(2) . . . . ?
P2 C31 C36 C35 -174.39(16) . . . . ?
C31 P2 C41 C42 53.71(18) . . . . ?
C51 P2 C41 C42 -57.81(17) . . . . ?
Pt1 P2 C41 C42 -171.37(13) . . . . ?
C31 P2 C41 C46 -78.54(17) . . . . ?
C51 P2 C41 C46 169.93(15) . . . . ?
Pt1 P2 C41 C46 56.37(16) . . . . ?
C46 C41 C42 C43 -58.2(2) . . . . ?
P2 C41 C42 C43 167.63(16) . . . . ?
C41 C42 C43 C44 56.5(3) . . . . ?
C42 C43 C44 C45 -55.9(3) . . . . ?
C43 C44 C45 C46 55.9(3) . . . . ?
C44 C45 C46 C41 -56.6(3) . . . . ?
C42 C41 C46 C45 58.2(2) . . . . ?
P2 C41 C46 C45 -167.39(15) . . . . ?
C41 P2 C51 C52 -172.40(15) . . . . ?
C31 P2 C51 C52 73.27(17) . . . . ?
Pt1 P2 C51 C52 -53.25(16) . . . . ?
C41 P2 C51 C56 -47.55(17) . . . . ?
C31 P2 C51 C56 -161.87(15) . . . . ?
Pt1 P2 C51 C56 71.60(16) . . . . ?
C56 C51 C52 C53 55.7(3) . . . . ?
P2 C51 C52 C53 -176.82(17) . . . . ?
C51 C52 C53 C54 -55.9(3) . . . . ?
C52 C53 C54 C55 55.1(3) . . . . ?
C53 C54 C55 C56 -56.0(3) . . . . ?
C54 C55 C56 C51 56.8(3) . . . . ?
C52 C51 C56 C55 -55.9(2) . . . . ?
P2 C51 C56 C55 178.76(15) . . . . ?

_refine_diff_density_max         1.190
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.076

_shelxl_version_number           2014/6

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_done
_database_code_depnum_ccdc_archive 'CCDC 1885932'
_audit_update_record             
;
2018-12-18 deposited with the CCDC.
2019-01-21 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C77 H144 As2 Br2 P4 Pt3'
_chemical_formula_sum            'C77 H144 As2 Br2 P4 Pt3'
_chemical_formula_weight         2088.72

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.239(6)
_cell_length_b                   26.032(8)
_cell_length_c                   21.255(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.68(2)
_cell_angle_gamma                90
_cell_volume                     8257(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9878
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      26.73


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_F_000             4144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    6.949
_shelx_estimated_absorpt_T_min   0.574
_shelx_estimated_absorpt_T_max   0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5882
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            155699
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.253
_diffrn_reflns_theta_max         26.796
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17605
_reflns_number_gt                13907
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.The atomic displacement parameters of 
atoms XXX were restraint with RIGU keyword in ShelXL input ('enhanced rigid 
bond' restraint for all bonds in the connectivity list. Standard values of 
0.004 for both parameters s1 and s2 were used).
The displacement parameters of atoms XXX and XXX of the residue YYY were 
restrained to the same value with similarity restraint SIMU.
The distances between atoms XXX and YYY were restrained during refinement to 
the same value.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0178P)²+24.1696P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17605
_refine_ls_number_parameters     842
_refine_ls_number_restraints     169
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0631
_refine_ls_wR_factor_gt          0.0559
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
As1_1 As 0.70599(3) 0.64770(2) 0.42840(2) 0.01071(10) Uani 1 1 d . . . . .
Pt1_1 Pt 0.79295(2) 0.72764(2) 0.42355(2) 0.00977(4) Uani 1 1 d . . . . .
P1_1 P 0.82426(8) 0.80539(4) 0.37631(6) 0.0127(2) Uani 1 1 d . . . . .
Br1_1 Br 0.46165(3) 0.71930(2) 0.27154(2) 0.02024(11) Uani 1 1 d . . . . .
As2_1 As 0.70615(3) 0.69618(2) 0.31693(2) 0.01112(10) Uani 1 1 d . . . . .
Pt2_1 Pt 0.57471(2) 0.68495(2) 0.36661(2) 0.01092(4) Uani 1 1 d . . . . .
P2_1 P 0.86236(8) 0.72775(4) 0.53298(6) 0.0122(2) Uani 1 1 d . . . . .
Br2_1 Br 0.97961(3) 0.60830(2) 0.39473(2) 0.02289(11) Uani 1 1 d . . . . .
Pt3_1 Pt 0.81650(2) 0.63244(2) 0.36171(2) 0.01147(4) Uani 1 1 d . . . . .
P4_1 P 0.79240(8) 0.56049(4) 0.30396(6) 0.0130(2) Uani 1 1 d . . . . .
P3_1 P 0.46908(8) 0.66774(5) 0.42717(6) 0.0136(3) Uani 1 1 d . . . . .
C1_2 C 0.9046(3) 0.85277(17) 0.4232(2) 0.0160(10) Uani 1 1 d . . . . .
H1_2 H 0.901312 0.847160 0.469222 0.019 Uiso 1 1 calc R U . . .
C2_2 C 0.8860(3) 0.91029(17) 0.4107(2) 0.0211(11) Uani 1 1 d . . . . .
H2A_2 H 0.891703 0.918888 0.366359 0.025 Uiso 1 1 calc R U . . .
H2B_2 H 0.823976 0.918321 0.415085 0.025 Uiso 1 1 calc R U . . .
C3_2 C 0.9521(3) 0.94236(18) 0.4585(3) 0.0262(12) Uani 1 1 d . . . . .
H3A_2 H 0.940141 0.979277 0.449327 0.031 Uiso 1 1 calc R U . . .
H3B_2 H 0.943136 0.935399 0.502528 0.031 Uiso 1 1 calc R U . . .
C4_2 C 1.0481(4) 0.93039(19) 0.4548(3) 0.0298(13) Uani 1 1 d . . . . .
H4A_2 H 1.089138 0.950902 0.487328 0.036 Uiso 1 1 calc R U . . .
H4B_2 H 1.058574 0.940034 0.411853 0.036 Uiso 1 1 calc R U . . .
C5_2 C 1.0681(3) 0.87314(18) 0.4666(3) 0.0242(12) Uani 1 1 d . . . . .
H5A_2 H 1.130049 0.865682 0.461549 0.029 Uiso 1 1 calc R U . . .
H5B_2 H 1.063405 0.864129 0.511015 0.029 Uiso 1 1 calc R U . . .
C6_2 C 1.0021(3) 0.84090(18) 0.4191(2) 0.0175(10) Uani 1 1 d . . . . .
H6A_2 H 1.014441 0.804008 0.428158 0.021 Uiso 1 1 calc R U . . .
H6B_2 H 1.010630 0.847919 0.374900 0.021 Uiso 1 1 calc R U . . .
C7_2 C 0.8573(3) 0.79446(17) 0.2987(2) 0.0142(10) Uani 1 1 d . . . . .
H7_2 H 0.804529 0.776573 0.272094 0.017 Uiso 1 1 calc R U . . .
C8_2 C 0.9355(3) 0.75603(18) 0.3013(2) 0.0169(10) Uani 1 1 d . . . . .
H8A_2 H 0.992217 0.771936 0.323806 0.020 Uiso 1 1 calc R U . . .
H8B_2 H 0.924613 0.724976 0.325453 0.020 Uiso 1 1 calc R U . . .
C9_2 C 0.9435(4) 0.74103(19) 0.2334(2) 0.0235(12) Uani 1 1 d . . . . .
H9A_2 H 0.995449 0.717803 0.235492 0.028 Uiso 1 1 calc R U . . .
H9B_2 H 0.888952 0.722094 0.212581 0.028 Uiso 1 1 calc R U . . .
C10_2 C 0.9552(4) 0.78771(19) 0.1929(3) 0.0263(12) Uani 1 1 d . . . . .
H10A_2 H 0.956631 0.776666 0.148560 0.032 Uiso 1 1 calc R U . . .
H10B_2 H 1.012912 0.804698 0.211001 0.032 Uiso 1 1 calc R U . . .
C11_2 C 0.8783(3) 0.82585(19) 0.1915(2) 0.0219(11) Uani 1 1 d . . . . .
H11A_2 H 0.888503 0.856560 0.166492 0.026 Uiso 1 1 calc R U . . .
H11B_2 H 0.821299 0.809791 0.169754 0.026 Uiso 1 1 calc R U . . .
C12_2 C 0.8706(3) 0.84217(17) 0.2588(2) 0.0154(10) Uani 1 1 d . . . . .
H12A_2 H 0.819141 0.865797 0.256499 0.018 Uiso 1 1 calc R U . . .
H12B_2 H 0.925663 0.860584 0.279713 0.018 Uiso 1 1 calc R U . . .
C13_2 C 0.7201(3) 0.84420(17) 0.3534(2) 0.0155(10) Uani 1 1 d . . . . .
H13_2 H 0.738263 0.879102 0.341123 0.019 Uiso 1 1 calc R U . . .
C14_2 C 0.6767(3) 0.85106(19) 0.4119(2) 0.0202(11) Uani 1 1 d . . . . .
H14A_2 H 0.721223 0.865765 0.447813 0.024 Uiso 1 1 calc R U . . .
H14B_2 H 0.658340 0.817073 0.425668 0.024 Uiso 1 1 calc R U . . .
C15_2 C 0.5945(3) 0.88648(19) 0.3970(2) 0.0229(11) Uani 1 1 d . . . . .
H15A_2 H 0.566089 0.888153 0.434895 0.027 Uiso 1 1 calc R U . . .
H15B_2 H 0.613885 0.921600 0.388219 0.027 Uiso 1 1 calc R U . . .
C16_2 C 0.5260(3) 0.8672(2) 0.3389(3) 0.0259(12) Uani 1 1 d . . . . .
H16A_2 H 0.500365 0.834175 0.349588 0.031 Uiso 1 1 calc R U . . .
H16B_2 H 0.476461 0.892363 0.327995 0.031 Uiso 1 1 calc R U . . .
C17_2 C 0.5702(3) 0.85997(19) 0.2816(2) 0.0228(12) Uani 1 1 d . . . . .
H17A_2 H 0.590092 0.893778 0.268299 0.027 Uiso 1 1 calc R U . . .
H17B_2 H 0.525792 0.845877 0.245140 0.027 Uiso 1 1 calc R U . . .
C18_2 C 0.6511(3) 0.82366(17) 0.2966(2) 0.0162(10) Uani 1 1 d . . . . .
H18A_2 H 0.631035 0.789075 0.307003 0.019 Uiso 1 1 calc R U . . .
H18B_2 H 0.678768 0.820612 0.258475 0.019 Uiso 1 1 calc R U . . .
C1_3 C 0.8500(3) 0.66528(17) 0.5739(2) 0.0150(10) Uani 1 1 d . . . . .
H1_3 H 0.787000 0.654132 0.556387 0.018 Uiso 1 1 calc R U . . .
C2_3 C 0.8587(3) 0.66548(18) 0.6473(2) 0.0191(11) Uani 1 1 d . . . . .
H2A_3 H 0.920019 0.676431 0.668005 0.023 Uiso 1 1 calc R U . . .
H2B_3 H 0.815945 0.690578 0.659060 0.023 Uiso 1 1 calc R U . . .
C3_3 C 0.8401(3) 0.6123(2) 0.6724(3) 0.0265(12) Uani 1 1 d . . . . .
H3A_3 H 0.851259 0.613256 0.719933 0.032 Uiso 1 1 calc R U . . .
H3B_3 H 0.776176 0.603644 0.656590 0.032 Uiso 1 1 calc R U . . .
C4_3 C 0.8981(3) 0.57061(19) 0.6513(2) 0.0239(12) Uani 1 1 d . . . . .
H4A_3 H 0.961666 0.576637 0.671729 0.029 Uiso 1 1 calc R U . . .
H4B_3 H 0.880397 0.536704 0.665807 0.029 Uiso 1 1 calc R U . . .
C5_3 C 0.8882(3) 0.57027(18) 0.5787(2) 0.0201(11) Uani 1 1 d . . . . .
H5A_3 H 0.826258 0.560179 0.558487 0.024 Uiso 1 1 calc R U . . .
H5B_3 H 0.929607 0.544555 0.566486 0.024 Uiso 1 1 calc R U . . .
C6_3 C 0.9086(3) 0.62307(17) 0.5538(2) 0.0153(10) Uani 1 1 d . . . . .
H6A_3 H 0.898819 0.622006 0.506324 0.018 Uiso 1 1 calc R U . . .
H6B_3 H 0.972481 0.631447 0.570517 0.018 Uiso 1 1 calc R U . . .
C7_3 C 0.9838(3) 0.74429(18) 0.5462(2) 0.0155(10) Uani 1 1 d . . . . .
H7_3 H 0.985347 0.781278 0.533720 0.019 Uiso 1 1 calc R U . . .
C8_3 C 1.0335(3) 0.71588(17) 0.5009(2) 0.0148(10) Uani 1 1 d . . . . .
H8A_3 H 1.035468 0.678749 0.511137 0.018 Uiso 1 1 calc R U . . .
H8B_3 H 1.000305 0.720118 0.456053 0.018 Uiso 1 1 calc R U . . .
C9_3 C 1.1289(3) 0.73587(19) 0.5064(2) 0.0197(11) Uani 1 1 d . . . . .
H9A_3 H 1.160627 0.714185 0.479919 0.024 Uiso 1 1 calc R U . . .
H9B_3 H 1.126727 0.771332 0.489378 0.024 Uiso 1 1 calc R U . . .
C10_3 C 1.1810(3) 0.7357(2) 0.5756(2) 0.0233(12) Uani 1 1 d . . . . .
H10A_3 H 1.191578 0.699764 0.590501 0.028 Uiso 1 1 calc R U . . .
H10B_3 H 1.239998 0.752201 0.577582 0.028 Uiso 1 1 calc R U . . .
C11_3 C 1.1306(3) 0.7640(2) 0.6197(2) 0.0227(11) Uani 1 1 d . . . . .
H11A_3 H 1.125819 0.800778 0.607658 0.027 Uiso 1 1 calc R U . . .
H11B_3 H 1.164769 0.761560 0.664500 0.027 Uiso 1 1 calc R U . . .
C12_3 C 1.0366(3) 0.74191(19) 0.6160(2) 0.0185(11) Uani 1 1 d . . . . .
H12A_3 H 1.004896 0.761883 0.644126 0.022 Uiso 1 1 calc R U . . .
H12B_3 H 1.041055 0.705833 0.630997 0.022 Uiso 1 1 calc R U . . .
C13_3 C 0.8194(3) 0.77244(17) 0.5876(2) 0.0150(10) Uani 1 1 d . . . . .
H13_3 H 0.849535 0.763035 0.632406 0.018 Uiso 1 1 calc R U . . .
C14_3 C 0.7187(3) 0.76324(19) 0.5824(2) 0.0197(11) Uani 1 1 d . . . . .
H14A_3 H 0.685919 0.773004 0.538911 0.024 Uiso 1 1 calc R U . . .
H14B_3 H 0.707711 0.726306 0.588806 0.024 Uiso 1 1 calc R U . . .
C15_3 C 0.6840(3) 0.7950(2) 0.6329(3) 0.0271(12) Uani 1 1 d . . . . .
H15A_3 H 0.618838 0.789273 0.628529 0.033 Uiso 1 1 calc R U . . .
H15B_3 H 0.714133 0.783684 0.676421 0.033 Uiso 1 1 calc R U . . .
C16_3 C 0.7016(4) 0.8515(2) 0.6252(3) 0.0315(14) Uani 1 1 d . . . . .
H16A_3 H 0.681356 0.871183 0.659489 0.038 Uiso 1 1 calc R U . . .
H16B_3 H 0.667040 0.863616 0.583254 0.038 Uiso 1 1 calc R U . . .
C17_3 C 0.8010(3) 0.8611(2) 0.6287(2) 0.0258(12) Uani 1 1 d . . . . .
H17A_3 H 0.834627 0.852465 0.672275 0.031 Uiso 1 1 calc R U . . .
H17B_3 H 0.810597 0.898050 0.621127 0.031 Uiso 1 1 calc R U . . .
C18_3 C 0.8374(3) 0.82930(18) 0.5792(2) 0.0201(11) Uani 1 1 d . . . . .
H18A_3 H 0.808434 0.840320 0.535366 0.024 Uiso 1 1 calc R U . . .
H18B_3 H 0.902752 0.835074 0.584576 0.024 Uiso 1 1 calc R U . . .
C1_4 C 0.3693(3) 0.63472(18) 0.3813(2) 0.0181(10) Uani 1 1 d . . . . .
H1_4 H 0.338873 0.661027 0.350073 0.022 Uiso 1 1 calc R U . . .
C2_4 C 0.2980(3) 0.6185(2) 0.4192(2) 0.0226(11) Uani 1 1 d . . . . .
H2A_4 H 0.321568 0.590222 0.449059 0.027 Uiso 1 1 calc R U . . .
H2B_4 H 0.283554 0.647827 0.444931 0.027 Uiso 1 1 calc R U . . .
C3_4 C 0.2128(3) 0.6005(2) 0.3727(3) 0.0308(13) Uani 1 1 d . . . . .
H3A_4 H 0.168369 0.588568 0.397606 0.037 Uiso 1 1 calc R U . . .
H3B_4 H 0.186248 0.629816 0.345700 0.037 Uiso 1 1 calc R U . . .
C4_4 C 0.2329(3) 0.5579(2) 0.3304(3) 0.0319(14) Uani 1 1 d . . . . .
H4A_4 H 0.177515 0.548613 0.299387 0.038 Uiso 1 1 calc R U . . .
H4B_4 H 0.252882 0.527242 0.357120 0.038 Uiso 1 1 calc R U . . .
C5_4 C 0.3057(3) 0.5731(2) 0.2936(2) 0.0256(12) Uani 1 1 d . . . . .
H5A_4 H 0.320130 0.543316 0.268619 0.031 Uiso 1 1 calc R U . . .
H5B_4 H 0.283137 0.601109 0.263115 0.031 Uiso 1 1 calc R U . . .
C6_4 C 0.3902(3) 0.59094(19) 0.3398(2) 0.0210(11) Uani 1 1 d . . . . .
H6A_4 H 0.416059 0.561905 0.367586 0.025 Uiso 1 1 calc R U . . .
H6B_4 H 0.435148 0.602320 0.315087 0.025 Uiso 1 1 calc R U . . .
C7_4 C 0.4201(3) 0.72442(18) 0.4606(2) 0.0159(10) Uani 1 1 d . . . . .
H7_4 H 0.386406 0.711491 0.493133 0.019 Uiso 1 1 calc R U . . .
C8_4 C 0.3540(3) 0.75476(19) 0.4103(2) 0.0227(12) Uani 1 1 d . . . . .
H8A_4 H 0.304279 0.732009 0.389940 0.027 Uiso 1 1 calc R U . . .
H8B_4 H 0.384834 0.767126 0.376418 0.027 Uiso 1 1 calc R U . . .
C9_4 C 0.3159(3) 0.80104(19) 0.4415(3) 0.0254(12) Uani 1 1 d . . . . .
H9A_4 H 0.275596 0.820994 0.407911 0.031 Uiso 1 1 calc R U . . .
H9B_4 H 0.280361 0.788482 0.472512 0.031 Uiso 1 1 calc R U . . .
C10_4 C 0.3909(3) 0.83577(19) 0.4761(3) 0.0268(12) Uani 1 1 d . . . . .
H10A_4 H 0.422438 0.851315 0.444404 0.032 Uiso 1 1 calc R U . . .
H10B_4 H 0.365003 0.863904 0.497866 0.032 Uiso 1 1 calc R U . . .
C11_4 C 0.4570(4) 0.8058(2) 0.5252(3) 0.0295(13) Uani 1 1 d . . . . .
H11A_4 H 0.427159 0.794122 0.559855 0.035 Uiso 1 1 calc R U . . .
H11B_4 H 0.507270 0.828622 0.544560 0.035 Uiso 1 1 calc R U . . .
C12_4 C 0.4940(3) 0.75926(18) 0.4952(2) 0.0217(11) Uani 1 1 d . . . . .
H12A_4 H 0.530524 0.771218 0.464513 0.026 Uiso 1 1 calc R U . . .
H12B_4 H 0.533651 0.739478 0.529433 0.026 Uiso 1 1 calc R U . . .
C13_4 C 0.5200(3) 0.62963(18) 0.4996(2) 0.0160(10) Uani 1 1 d . . . . .
H13_4 H 0.579432 0.646257 0.515790 0.019 Uiso 1 1 calc R U . . .
C14_4 C 0.4757(3) 0.6284(2) 0.5575(2) 0.0221(11) Uani 1 1 d . . . . .
H14A_4 H 0.419438 0.608337 0.547190 0.026 Uiso 1 1 calc R U . . .
H14B_4 H 0.460681 0.663803 0.568745 0.026 Uiso 1 1 calc R U . . .
C15_4 C 0.5399(4) 0.60373(19) 0.6149(2) 0.0239(12) Uani 1 1 d . . . . .
H15A_4 H 0.593929 0.625509 0.627047 0.029 Uiso 1 1 calc R U . . .
H15B_4 H 0.510060 0.602147 0.652117 0.029 Uiso 1 1 calc R U . . .
C16_4 C 0.5680(4) 0.54974(19) 0.5993(2) 0.0249(12) Uani 1 1 d . . . . .
H16A_4 H 0.613122 0.536504 0.635936 0.030 Uiso 1 1 calc R U . . .
H16B_4 H 0.515269 0.526682 0.593213 0.030 Uiso 1 1 calc R U . . .
C17_4 C 0.6072(3) 0.54933(19) 0.5389(2) 0.0219(11) Uani 1 1 d . . . . .
H17A_4 H 0.619033 0.513433 0.527627 0.026 Uiso 1 1 calc R U . . .
H17B_4 H 0.664982 0.568035 0.547225 0.026 Uiso 1 1 calc R U . . .
C18_4 C 0.5431(3) 0.57452(17) 0.4823(2) 0.0170(10) Uani 1 1 d . . . . .
H18A_4 H 0.487489 0.553954 0.471206 0.020 Uiso 1 1 calc R U . . .
H18B_4 H 0.571459 0.575299 0.444317 0.020 Uiso 1 1 calc R U . . .
C1_5 C 0.8594(3) 0.55633(17) 0.2397(2) 0.0182(10) Uani 1 1 d . . . . .
H1_5 H 0.819479 0.539589 0.202187 0.022 Uiso 1 1 calc R U . . .
C2_5 C 0.9442(3) 0.52419(19) 0.2540(2) 0.0235(12) Uani 1 1 d . . . . .
H2A_5 H 0.929424 0.489078 0.266419 0.028 Uiso 1 1 calc R U . . .
H2B_5 H 0.986776 0.539452 0.290587 0.028 Uiso 1 1 calc R U . . .
C3_5 C 0.9886(4) 0.5212(2) 0.1954(3) 0.0298(13) Uani 1 1 d . . . . .
H3A_5 H 1.045770 0.502056 0.206997 0.036 Uiso 1 1 calc R U . . .
H3B_5 H 0.948965 0.502339 0.160315 0.036 Uiso 1 1 calc R U . . .
C4_5 C 1.0067(4) 0.5746(2) 0.1723(3) 0.0362(14) Uani 1 1 d . . . . .
H4A_5 H 1.052152 0.591800 0.205550 0.043 Uiso 1 1 calc R U . . .
H4B_5 H 1.031380 0.571768 0.132830 0.043 Uiso 1 1 calc R U . . .
C5_5 C 0.9237(4) 0.6067(2) 0.1586(3) 0.0362(15) Uani 1 1 d . . . . .
H5A_5 H 0.880764 0.591742 0.122009 0.043 Uiso 1 1 calc R U . . .
H5B_5 H 0.938984 0.641777 0.146318 0.043 Uiso 1 1 calc R U . . .
C6_5 C 0.8796(4) 0.60990(18) 0.2170(2) 0.0230(11) Uani 1 1 d . . . . .
H6A_5 H 0.919984 0.628151 0.252308 0.028 Uiso 1 1 calc R U . . .
H6B_5 H 0.823204 0.629757 0.205682 0.028 Uiso 1 1 calc R U . . .
C7_5 C 0.8226(3) 0.50342(17) 0.3560(2) 0.0164(10) Uani 1 1 d . . . . .
H7_5 H 0.889503 0.501438 0.363817 0.020 Uiso 1 1 calc R U . . .
C8_5 C 0.7896(3) 0.45215(17) 0.3249(2) 0.0181(10) Uani 1 1 d . . . . .
H8A_5 H 0.723455 0.450545 0.318141 0.022 Uiso 1 1 calc R U . . .
H8B_5 H 0.806571 0.449324 0.282433 0.022 Uiso 1 1 calc R U . . .
C9_5 C 0.8306(3) 0.40763(18) 0.3677(2) 0.0225(11) Uani 1 1 d . . . . .
H9A_5 H 0.807030 0.374719 0.347836 0.027 Uiso 1 1 calc R U . . .
H9B_5 H 0.896441 0.407667 0.371459 0.027 Uiso 1 1 calc R U . . .
C10_5 C 0.8089(4) 0.41201(19) 0.4341(2) 0.0249(12) Uani 1 1 d . . . . .
H10A_5 H 0.743428 0.408435 0.430696 0.030 Uiso 1 1 calc R U . . .
H10B_5 H 0.838694 0.383744 0.461520 0.030 Uiso 1 1 calc R U . . .
C11_5 C 0.8393(4) 0.46281(19) 0.4651(2) 0.0259(12) Uani 1 1 d . . . . .
H11A_5 H 0.905583 0.464532 0.473415 0.031 Uiso 1 1 calc R U . . .
H11B_5 H 0.820449 0.465313 0.506902 0.031 Uiso 1 1 calc R U . . .
C12_5 C 0.8003(3) 0.50822(18) 0.4225(2) 0.0211(11) Uani 1 1 d . . . . .
H12A_5 H 0.734461 0.509111 0.418524 0.025 Uiso 1 1 calc R U . . .
H12B_5 H 0.825242 0.540748 0.442759 0.025 Uiso 1 1 calc R U . . .
C13_5 C 0.6792(3) 0.54811(19) 0.2575(2) 0.0187(11) Uani 1 1 d . . . . .
H13_5 H 0.683579 0.514548 0.235451 0.022 Uiso 1 1 calc R U . . .
C14_5 C 0.6467(3) 0.58659(19) 0.2032(2) 0.0230(12) Uani 1 1 d . . . . .
H14A_5 H 0.693253 0.591006 0.177157 0.028 Uiso 1 1 calc R U . . .
H14B_5 H 0.635860 0.620392 0.221520 0.028 Uiso 1 1 calc R U . . .
C15_5 C 0.5596(4) 0.5668(2) 0.1603(3) 0.0333(14) Uani 1 1 d . . . . .
H15A_5 H 0.536941 0.592812 0.126993 0.040 Uiso 1 1 calc R U . . .
H15B_5 H 0.572617 0.535038 0.138243 0.040 Uiso 1 1 calc R U . . .
C16_5 C 0.4883(4) 0.5557(2) 0.1981(3) 0.0353(14) Uani 1 1 d . . . . .
H16A_5 H 0.435448 0.540588 0.169271 0.042 Uiso 1 1 calc R U . . .
H16B_5 H 0.469338 0.588285 0.215374 0.042 Uiso 1 1 calc R U . . .
C17_5 C 0.5215(3) 0.5188(2) 0.2536(3) 0.0291(13) Uani 1 1 d . . . . .
H17A_5 H 0.534305 0.484907 0.236335 0.035 Uiso 1 1 calc R U . . .
H17B_5 H 0.474431 0.514154 0.279013 0.035 Uiso 1 1 calc R U . . .
C18_5 C 0.6070(3) 0.53998(19) 0.2970(2) 0.0217(11) Uani 1 1 d . . . . .
H18A_5 H 0.593567 0.572993 0.316159 0.026 Uiso 1 1 calc R U . . .
H18B_5 H 0.628780 0.515479 0.332306 0.026 Uiso 1 1 calc R U . . .
C1_6 C 0.6679(16) 0.5919(8) 0.7952(10) 0.068(3) Uani 0.436(9) 1 d . U P A 1
H1A_6 H 0.675435 0.614357 0.759668 0.102 Uiso 0.436(9) 1 calc R U P A 1
H1B_6 H 0.650836 0.612553 0.829349 0.102 Uiso 0.436(9) 1 calc R U P A 1
H1C_6 H 0.620942 0.566565 0.779668 0.102 Uiso 0.436(9) 1 calc R U P A 1
C2_6 C 0.7553(17) 0.5644(11) 0.8213(14) 0.074(2) Uani 0.436(9) 1 d . U P A 1
H2A_6 H 0.769164 0.540150 0.788782 0.089 Uiso 0.436(9) 1 calc R U P A 1
H2B_6 H 0.804798 0.589590 0.831506 0.089 Uiso 0.436(9) 1 calc R U P A 1
C3_6 C 0.747(2) 0.5358(9) 0.8807(13) 0.0760(19) Uani 0.436(9) 1 d . U P A 1
H3A_6 H 0.708032 0.505070 0.869915 0.091 Uiso 0.436(9) 1 calc R U P A 1
H3B_6 H 0.720644 0.557971 0.910099 0.091 Uiso 0.436(9) 1 calc R U P A 1
C4_6 C 0.8462(16) 0.5197(8) 0.9122(9) 0.078(2) Uani 0.436(9) 1 d D U P A 1
H4A_6 H 0.862756 0.490861 0.886574 0.094 Uiso 0.436(9) 1 calc R U P A 1
H4B_6 H 0.885410 0.548977 0.906579 0.094 Uiso 0.436(9) 1 calc R U P A 1
C5_6 C 0.8703(16) 0.5036(8) 0.9836(9) 0.083(3) Uani 0.436(9) 1 d D U P A 1
H5A_6 H 0.934165 0.495013 0.995034 0.124 Uiso 0.436(9) 1 calc R U P A 1
H5B_6 H 0.857437 0.532048 1.010530 0.124 Uiso 0.436(9) 1 calc R U P A 1
H5C_6 H 0.834642 0.473569 0.990401 0.124 Uiso 0.436(9) 1 calc R U P A 1
C1_16 C 0.7884(12) 0.4896(6) 0.9718(7) 0.084(3) Uani 0.564(9) 1 d D U P A 2
H1A_16 H 0.832711 0.462571 0.985928 0.126 Uiso 0.564(9) 1 calc R U P A 2
H1B_16 H 0.728644 0.477091 0.974535 0.126 Uiso 0.564(9) 1 calc R U P A 2
H1C_16 H 0.803060 0.519839 0.999400 0.126 Uiso 0.564(9) 1 calc R U P A 2
C2_16 C 0.7896(13) 0.5046(6) 0.9003(7) 0.078(2) Uani 0.564(9) 1 d D U P A 2
H2A_16 H 0.852511 0.502363 0.894967 0.093 Uiso 0.564(9) 1 calc R U P A 2
H2B_16 H 0.755597 0.477917 0.872410 0.093 Uiso 0.564(9) 1 calc R U P A 2
C3_16 C 0.7551(15) 0.5543(6) 0.8751(10) 0.0760(19) Uani 0.564(9) 1 d . U P A 2
H3A_16 H 0.703650 0.561129 0.895854 0.091 Uiso 0.564(9) 1 calc R U P A 2
H3B_16 H 0.801989 0.579263 0.894168 0.091 Uiso 0.564(9) 1 calc R U P A 2
C4_16 C 0.7262(14) 0.5708(8) 0.8114(10) 0.074(2) Uani 0.564(9) 1 d . U P A 2
H4A_16 H 0.687631 0.542883 0.789593 0.089 Uiso 0.564(9) 1 calc R U P A 2
H4B_16 H 0.780505 0.570872 0.792526 0.089 Uiso 0.564(9) 1 calc R U P A 2
C5_16 C 0.6792(12) 0.6184(6) 0.7894(8) 0.072(2) Uani 0.564(9) 1 d . U P A 2
H5A_16 H 0.636660 0.612034 0.748983 0.107 Uiso 0.564(9) 1 calc R U P A 2
H5B_16 H 0.722569 0.644500 0.782649 0.107 Uiso 0.564(9) 1 calc R U P A 2
H5C_16 H 0.646613 0.630462 0.821916 0.107 Uiso 0.564(9) 1 calc R U P A 2


_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
As1_1 Pt2_1 2.3672(8) . ?
As1_1 Pt3_1 2.4432(9) . ?
As1_1 Pt1_1 2.4805(8) . ?
As1_1 As2_1 2.6849(9) . ?
Pt1_1 P1_1 2.3509(13) . ?
Pt1_1 P2_1 2.3523(14) . ?
Pt1_1 As2_1 2.5184(9) . ?
Pt1_1 Pt3_1 2.8616(8) . ?
P1_1 C7_2 1.842(5) . ?
P1_1 C13_2 1.862(5) . ?
P1_1 C1_2 1.876(5) . ?
Br1_1 Pt2_1 2.5381(9) . ?
As2_1 Pt3_1 2.4164(7) . ?
As2_1 Pt2_1 2.4635(9) . ?
Pt2_1 P3_1 2.2995(14) . ?
P2_1 C13_3 1.854(5) . ?
P2_1 C7_3 1.865(5) . ?
P2_1 C1_3 1.872(5) . ?
Br2_1 Pt3_1 2.5219(10) . ?
Pt3_1 P4_1 2.2288(13) . ?
P4_1 C13_5 1.835(5) . ?
P4_1 C7_5 1.854(4) . ?
P4_1 C1_5 1.866(5) . ?
P3_1 C1_4 1.844(5) . ?
P3_1 C7_4 1.858(5) . ?
P3_1 C13_4 1.864(5) . ?
C1_2 C2_2 1.537(6) . ?
C1_2 C6_2 1.538(6) . ?
C1_2 H1_2 1.0000 . ?
C2_2 C3_2 1.526(6) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
C3_2 C4_2 1.514(7) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 C5_2 1.532(7) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
C5_2 C6_2 1.525(6) . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5B_2 0.9900 . ?
C6_2 H6A_2 0.9900 . ?
C6_2 H6B_2 0.9900 . ?
C7_2 C12_2 1.540(6) . ?
C7_2 C8_2 1.548(6) . ?
C7_2 H7_2 1.0000 . ?
C8_2 C9_2 1.523(7) . ?
C8_2 H8A_2 0.9900 . ?
C8_2 H8B_2 0.9900 . ?
C9_2 C10_2 1.520(7) . ?
C9_2 H9A_2 0.9900 . ?
C9_2 H9B_2 0.9900 . ?
C10_2 C11_2 1.532(7) . ?
C10_2 H10A_2 0.9900 . ?
C10_2 H10B_2 0.9900 . ?
C11_2 C12_2 1.520(7) . ?
C11_2 H11A_2 0.9900 . ?
C11_2 H11B_2 0.9900 . ?
C12_2 H12A_2 0.9900 . ?
C12_2 H12B_2 0.9900 . ?
C13_2 C18_2 1.528(6) . ?
C13_2 C14_2 1.531(7) . ?
C13_2 H13_2 1.0000 . ?
C14_2 C15_2 1.536(6) . ?
C14_2 H14A_2 0.9900 . ?
C14_2 H14B_2 0.9900 . ?
C15_2 C16_2 1.531(7) . ?
C15_2 H15A_2 0.9900 . ?
C15_2 H15B_2 0.9900 . ?
C16_2 C17_2 1.520(7) . ?
C16_2 H16A_2 0.9900 . ?
C16_2 H16B_2 0.9900 . ?
C17_2 C18_2 1.534(6) . ?
C17_2 H17A_2 0.9900 . ?
C17_2 H17B_2 0.9900 . ?
C18_2 H18A_2 0.9900 . ?
C18_2 H18B_2 0.9900 . ?
C1_3 C6_3 1.531(6) . ?
C1_3 C2_3 1.539(6) . ?
C1_3 H1_3 1.0000 . ?
C2_3 C3_3 1.530(7) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C3_3 C4_3 1.524(7) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C4_3 C5_3 1.521(7) . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4B_3 0.9900 . ?
C5_3 C6_3 1.527(6) . ?
C5_3 H5A_3 0.9900 . ?
C5_3 H5B_3 0.9900 . ?
C6_3 H6A_3 0.9900 . ?
C6_3 H6B_3 0.9900 . ?
C7_3 C8_3 1.531(6) . ?
C7_3 C12_3 1.539(6) . ?
C7_3 H7_3 1.0000 . ?
C8_3 C9_3 1.526(6) . ?
C8_3 H8A_3 0.9900 . ?
C8_3 H8B_3 0.9900 . ?
C9_3 C10_3 1.523(7) . ?
C9_3 H9A_3 0.9900 . ?
C9_3 H9B_3 0.9900 . ?
C10_3 C11_3 1.517(7) . ?
C10_3 H10A_3 0.9900 . ?
C10_3 H10B_3 0.9900 . ?
C11_3 C12_3 1.531(6) . ?
C11_3 H11A_3 0.9900 . ?
C11_3 H11B_3 0.9900 . ?
C12_3 H12A_3 0.9900 . ?
C12_3 H12B_3 0.9900 . ?
C13_3 C18_3 1.523(6) . ?
C13_3 C14_3 1.536(6) . ?
C13_3 H13_3 1.0000 . ?
C14_3 C15_3 1.533(7) . ?
C14_3 H14A_3 0.9900 . ?
C14_3 H14B_3 0.9900 . ?
C15_3 C16_3 1.510(8) . ?
C15_3 H15A_3 0.9900 . ?
C15_3 H15B_3 0.9900 . ?
C16_3 C17_3 1.523(7) . ?
C16_3 H16A_3 0.9900 . ?
C16_3 H16B_3 0.9900 . ?
C17_3 C18_3 1.528(7) . ?
C17_3 H17A_3 0.9900 . ?
C17_3 H17B_3 0.9900 . ?
C18_3 H18A_3 0.9900 . ?
C18_3 H18B_3 0.9900 . ?
C1_4 C6_4 1.513(7) . ?
C1_4 C2_4 1.538(6) . ?
C1_4 H1_4 1.0000 . ?
C2_4 C3_4 1.536(7) . ?
C2_4 H2A_4 0.9900 . ?
C2_4 H2B_4 0.9900 . ?
C3_4 C4_4 1.499(8) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3B_4 0.9900 . ?
C4_4 C5_4 1.533(7) . ?
C4_4 H4A_4 0.9900 . ?
C4_4 H4B_4 0.9900 . ?
C5_4 C6_4 1.525(6) . ?
C5_4 H5A_4 0.9900 . ?
C5_4 H5B_4 0.9900 . ?
C6_4 H6A_4 0.9900 . ?
C6_4 H6B_4 0.9900 . ?
C7_4 C12_4 1.516(6) . ?
C7_4 C8_4 1.531(6) . ?
C7_4 H7_4 1.0000 . ?
C8_4 C9_4 1.544(7) . ?
C8_4 H8A_4 0.9900 . ?
C8_4 H8B_4 0.9900 . ?
C9_4 C10_4 1.525(7) . ?
C9_4 H9A_4 0.9900 . ?
C9_4 H9B_4 0.9900 . ?
C10_4 C11_4 1.511(7) . ?
C10_4 H10A_4 0.9900 . ?
C10_4 H10B_4 0.9900 . ?
C11_4 C12_4 1.529(7) . ?
C11_4 H11A_4 0.9900 . ?
C11_4 H11B_4 0.9900 . ?
C12_4 H12A_4 0.9900 . ?
C12_4 H12B_4 0.9900 . ?
C13_4 C14_4 1.519(7) . ?
C13_4 C18_4 1.539(6) . ?
C13_4 H13_4 1.0000 . ?
C14_4 C15_4 1.541(6) . ?
C14_4 H14A_4 0.9900 . ?
C14_4 H14B_4 0.9900 . ?
C15_4 C16_4 1.525(7) . ?
C15_4 H15A_4 0.9900 . ?
C15_4 H15B_4 0.9900 . ?
C16_4 C17_4 1.523(7) . ?
C16_4 H16A_4 0.9900 . ?
C16_4 H16B_4 0.9900 . ?
C17_4 C18_4 1.534(6) . ?
C17_4 H17A_4 0.9900 . ?
C17_4 H17B_4 0.9900 . ?
C18_4 H18A_4 0.9900 . ?
C18_4 H18B_4 0.9900 . ?
C1_5 C2_5 1.518(7) . ?
C1_5 C6_5 1.527(6) . ?
C1_5 H1_5 1.0000 . ?
C2_5 C3_5 1.535(7) . ?
C2_5 H2A_5 0.9900 . ?
C2_5 H2B_5 0.9900 . ?
C3_5 C4_5 1.519(7) . ?
C3_5 H3A_5 0.9900 . ?
C3_5 H3B_5 0.9900 . ?
C4_5 C5_5 1.495(8) . ?
C4_5 H4A_5 0.9900 . ?
C4_5 H4B_5 0.9900 . ?
C5_5 C6_5 1.528(7) . ?
C5_5 H5A_5 0.9900 . ?
C5_5 H5B_5 0.9900 . ?
C6_5 H6A_5 0.9900 . ?
C6_5 H6B_5 0.9900 . ?
C7_5 C12_5 1.525(7) . ?
C7_5 C8_5 1.529(6) . ?
C7_5 H7_5 1.0000 . ?
C8_5 C9_5 1.527(6) . ?
C8_5 H8A_5 0.9900 . ?
C8_5 H8B_5 0.9900 . ?
C9_5 C10_5 1.518(7) . ?
C9_5 H9A_5 0.9900 . ?
C9_5 H9B_5 0.9900 . ?
C10_5 C11_5 1.508(7) . ?
C10_5 H10A_5 0.9900 . ?
C10_5 H10B_5 0.9900 . ?
C11_5 C12_5 1.533(6) . ?
C11_5 H11A_5 0.9900 . ?
C11_5 H11B_5 0.9900 . ?
C12_5 H12A_5 0.9900 . ?
C12_5 H12B_5 0.9900 . ?
C13_5 C18_5 1.528(7) . ?
C13_5 C14_5 1.533(7) . ?
C13_5 H13_5 1.0000 . ?
C14_5 C15_5 1.539(7) . ?
C14_5 H14A_5 0.9900 . ?
C14_5 H14B_5 0.9900 . ?
C15_5 C16_5 1.505(8) . ?
C15_5 H15A_5 0.9900 . ?
C15_5 H15B_5 0.9900 . ?
C16_5 C17_5 1.524(8) . ?
C16_5 H16A_5 0.9900 . ?
C16_5 H16B_5 0.9900 . ?
C17_5 C18_5 1.538(6) . ?
C17_5 H17A_5 0.9900 . ?
C17_5 H17B_5 0.9900 . ?
C18_5 H18A_5 0.9900 . ?
C18_5 H18B_5 0.9900 . ?
C1_6 C2_6 1.52(3) . ?
C1_6 H1A_6 0.9800 . ?
C1_6 H1B_6 0.9800 . ?
C1_6 H1C_6 0.9800 . ?
C2_6 C3_6 1.49(4) . ?
C2_6 H2A_6 0.9900 . ?
C2_6 H2B_6 0.9900 . ?
C3_6 C4_6 1.59(4) . ?
C3_6 H3A_6 0.9900 . ?
C3_6 H3B_6 0.9900 . ?
C4_6 C5_6 1.545(15) . ?
C4_6 H4A_6 0.9900 . ?
C4_6 H4B_6 0.9900 . ?
C5_6 H5A_6 0.9800 . ?
C5_6 H5B_6 0.9800 . ?
C5_6 H5C_6 0.9800 . ?
C1_16 C2_16 1.572(14) . ?
C1_16 H1A_16 0.9800 . ?
C1_16 H1B_16 0.9800 . ?
C1_16 H1C_16 0.9800 . ?
C2_16 C3_16 1.46(2) . ?
C2_16 H2A_16 0.9900 . ?
C2_16 H2B_16 0.9900 . ?
C3_16 C4_16 1.40(3) . ?
C3_16 H3A_16 0.9900 . ?
C3_16 H3B_16 0.9900 . ?
C4_16 C5_16 1.46(2) . ?
C4_16 H4A_16 0.9900 . ?
C4_16 H4B_16 0.9900 . ?
C5_16 H5A_16 0.9800 . ?
C5_16 H5B_16 0.9800 . ?
C5_16 H5C_16 0.9800 . ?

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
Pt2_1 As1_1 Pt3_1 110.43(3) . . ?
Pt2_1 As1_1 Pt1_1 91.83(3) . . ?
Pt3_1 As1_1 Pt1_1 71.06(2) . . ?
Pt2_1 As1_1 As2_1 57.96(2) . . ?
Pt3_1 As1_1 As2_1 55.99(2) . . ?
Pt1_1 As1_1 As2_1 58.20(2) . . ?
P1_1 Pt1_1 P2_1 109.37(4) . . ?
P1_1 Pt1_1 As1_1 153.69(3) . . ?
P2_1 Pt1_1 As1_1 95.57(3) . . ?
P1_1 Pt1_1 As2_1 90.61(4) . . ?
P2_1 Pt1_1 As2_1 159.95(3) . . ?
As1_1 Pt1_1 As2_1 64.97(2) . . ?
P1_1 Pt1_1 Pt3_1 119.63(4) . . ?
P2_1 Pt1_1 Pt3_1 112.47(3) . . ?
As1_1 Pt1_1 Pt3_1 53.86(2) . . ?
As2_1 Pt1_1 Pt3_1 52.912(15) . . ?
C7_2 P1_1 C13_2 102.9(2) . . ?
C7_2 P1_1 C1_2 108.1(2) . . ?
C13_2 P1_1 C1_2 102.3(2) . . ?
C7_2 P1_1 Pt1_1 111.43(15) . . ?
C13_2 P1_1 Pt1_1 110.05(16) . . ?
C1_2 P1_1 Pt1_1 120.41(15) . . ?
Pt3_1 As2_1 Pt2_1 108.12(3) . . ?
Pt3_1 As2_1 Pt1_1 70.85(2) . . ?
Pt2_1 As2_1 Pt1_1 88.71(3) . . ?
Pt3_1 As2_1 As1_1 56.94(2) . . ?
Pt2_1 As2_1 As1_1 54.54(2) . . ?
Pt1_1 As2_1 As1_1 56.83(2) . . ?
P3_1 Pt2_1 As1_1 102.61(4) . . ?
P3_1 Pt2_1 As2_1 170.10(3) . . ?
As1_1 Pt2_1 As2_1 67.50(3) . . ?
P3_1 Pt2_1 Br1_1 94.30(4) . . ?
As1_1 Pt2_1 Br1_1 161.310(19) . . ?
As2_1 Pt2_1 Br1_1 95.55(3) . . ?
C13_3 P2_1 C7_3 103.1(2) . . ?
C13_3 P2_1 C1_3 99.9(2) . . ?
C7_3 P2_1 C1_3 108.7(2) . . ?
C13_3 P2_1 Pt1_1 118.37(15) . . ?
C7_3 P2_1 Pt1_1 112.50(15) . . ?
C1_3 P2_1 Pt1_1 113.02(15) . . ?
P4_1 Pt3_1 As2_1 109.65(4) . . ?
P4_1 Pt3_1 As1_1 113.59(4) . . ?
As2_1 Pt3_1 As1_1 67.07(2) . . ?
P4_1 Pt3_1 Br2_1 89.26(4) . . ?
As2_1 Pt3_1 Br2_1 148.081(19) . . ?
As1_1 Pt3_1 Br2_1 129.45(3) . . ?
P4_1 Pt3_1 Pt1_1 163.49(3) . . ?
As2_1 Pt3_1 Pt1_1 56.24(2) . . ?
As1_1 Pt3_1 Pt1_1 55.076(14) . . ?
Br2_1 Pt3_1 Pt1_1 107.223(17) . . ?
C13_5 P4_1 C7_5 105.9(2) . . ?
C13_5 P4_1 C1_5 101.0(2) . . ?
C7_5 P4_1 C1_5 106.5(2) . . ?
C13_5 P4_1 Pt3_1 118.43(16) . . ?
C7_5 P4_1 Pt3_1 110.57(15) . . ?
C1_5 P4_1 Pt3_1 113.47(15) . . ?
C1_4 P3_1 C7_4 102.7(2) . . ?
C1_4 P3_1 C13_4 110.5(2) . . ?
C7_4 P3_1 C13_4 103.9(2) . . ?
C1_4 P3_1 Pt2_1 112.98(16) . . ?
C7_4 P3_1 Pt2_1 116.10(16) . . ?
C13_4 P3_1 Pt2_1 110.16(15) . . ?
C2_2 C1_2 C6_2 109.4(4) . . ?
C2_2 C1_2 P1_1 118.1(3) . . ?
C6_2 C1_2 P1_1 111.8(3) . . ?
C2_2 C1_2 H1_2 105.5 . . ?
C6_2 C1_2 H1_2 105.5 . . ?
P1_1 C1_2 H1_2 105.5 . . ?
C3_2 C2_2 C1_2 110.1(4) . . ?
C3_2 C2_2 H2A_2 109.6 . . ?
C1_2 C2_2 H2A_2 109.6 . . ?
C3_2 C2_2 H2B_2 109.6 . . ?
C1_2 C2_2 H2B_2 109.6 . . ?
H2A_2 C2_2 H2B_2 108.1 . . ?
C4_2 C3_2 C2_2 111.6(4) . . ?
C4_2 C3_2 H3A_2 109.3 . . ?
C2_2 C3_2 H3A_2 109.3 . . ?
C4_2 C3_2 H3B_2 109.3 . . ?
C2_2 C3_2 H3B_2 109.3 . . ?
H3A_2 C3_2 H3B_2 108.0 . . ?
C3_2 C4_2 C5_2 110.8(4) . . ?
C3_2 C4_2 H4A_2 109.5 . . ?
C5_2 C4_2 H4A_2 109.5 . . ?
C3_2 C4_2 H4B_2 109.5 . . ?
C5_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 108.1 . . ?
C6_2 C5_2 C4_2 110.1(4) . . ?
C6_2 C5_2 H5A_2 109.6 . . ?
C4_2 C5_2 H5A_2 109.6 . . ?
C6_2 C5_2 H5B_2 109.6 . . ?
C4_2 C5_2 H5B_2 109.6 . . ?
H5A_2 C5_2 H5B_2 108.1 . . ?
C5_2 C6_2 C1_2 111.5(4) . . ?
C5_2 C6_2 H6A_2 109.3 . . ?
C1_2 C6_2 H6A_2 109.3 . . ?
C5_2 C6_2 H6B_2 109.3 . . ?
C1_2 C6_2 H6B_2 109.3 . . ?
H6A_2 C6_2 H6B_2 108.0 . . ?
C12_2 C7_2 C8_2 110.7(4) . . ?
C12_2 C7_2 P1_1 117.3(3) . . ?
C8_2 C7_2 P1_1 114.6(3) . . ?
C12_2 C7_2 H7_2 104.1 . . ?
C8_2 C7_2 H7_2 104.1 . . ?
P1_1 C7_2 H7_2 104.1 . . ?
C9_2 C8_2 C7_2 109.9(4) . . ?
C9_2 C8_2 H8A_2 109.7 . . ?
C7_2 C8_2 H8A_2 109.7 . . ?
C9_2 C8_2 H8B_2 109.7 . . ?
C7_2 C8_2 H8B_2 109.7 . . ?
H8A_2 C8_2 H8B_2 108.2 . . ?
C10_2 C9_2 C8_2 111.8(4) . . ?
C10_2 C9_2 H9A_2 109.2 . . ?
C8_2 C9_2 H9A_2 109.2 . . ?
C10_2 C9_2 H9B_2 109.2 . . ?
C8_2 C9_2 H9B_2 109.2 . . ?
H9A_2 C9_2 H9B_2 107.9 . . ?
C9_2 C10_2 C11_2 110.6(4) . . ?
C9_2 C10_2 H10A_2 109.5 . . ?
C11_2 C10_2 H10A_2 109.5 . . ?
C9_2 C10_2 H10B_2 109.5 . . ?
C11_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 108.1 . . ?
C12_2 C11_2 C10_2 111.6(4) . . ?
C12_2 C11_2 H11A_2 109.3 . . ?
C10_2 C11_2 H11A_2 109.3 . . ?
C12_2 C11_2 H11B_2 109.3 . . ?
C10_2 C11_2 H11B_2 109.3 . . ?
H11A_2 C11_2 H11B_2 108.0 . . ?
C11_2 C12_2 C7_2 109.7(4) . . ?
C11_2 C12_2 H12A_2 109.7 . . ?
C7_2 C12_2 H12A_2 109.7 . . ?
C11_2 C12_2 H12B_2 109.7 . . ?
C7_2 C12_2 H12B_2 109.7 . . ?
H12A_2 C12_2 H12B_2 108.2 . . ?
C18_2 C13_2 C14_2 109.9(4) . . ?
C18_2 C13_2 P1_1 115.5(3) . . ?
C14_2 C13_2 P1_1 109.7(3) . . ?
C18_2 C13_2 H13_2 107.1 . . ?
C14_2 C13_2 H13_2 107.1 . . ?
P1_1 C13_2 H13_2 107.1 . . ?
C13_2 C14_2 C15_2 111.7(4) . . ?
C13_2 C14_2 H14A_2 109.3 . . ?
C15_2 C14_2 H14A_2 109.3 . . ?
C13_2 C14_2 H14B_2 109.3 . . ?
C15_2 C14_2 H14B_2 109.3 . . ?
H14A_2 C14_2 H14B_2 107.9 . . ?
C16_2 C15_2 C14_2 111.4(4) . . ?
C16_2 C15_2 H15A_2 109.4 . . ?
C14_2 C15_2 H15A_2 109.4 . . ?
C16_2 C15_2 H15B_2 109.4 . . ?
C14_2 C15_2 H15B_2 109.4 . . ?
H15A_2 C15_2 H15B_2 108.0 . . ?
C17_2 C16_2 C15_2 110.3(4) . . ?
C17_2 C16_2 H16A_2 109.6 . . ?
C15_2 C16_2 H16A_2 109.6 . . ?
C17_2 C16_2 H16B_2 109.6 . . ?
C15_2 C16_2 H16B_2 109.6 . . ?
H16A_2 C16_2 H16B_2 108.1 . . ?
C16_2 C17_2 C18_2 112.2(4) . . ?
C16_2 C17_2 H17A_2 109.2 . . ?
C18_2 C17_2 H17A_2 109.2 . . ?
C16_2 C17_2 H17B_2 109.2 . . ?
C18_2 C17_2 H17B_2 109.2 . . ?
H17A_2 C17_2 H17B_2 107.9 . . ?
C13_2 C18_2 C17_2 110.1(4) . . ?
C13_2 C18_2 H18A_2 109.6 . . ?
C17_2 C18_2 H18A_2 109.6 . . ?
C13_2 C18_2 H18B_2 109.6 . . ?
C17_2 C18_2 H18B_2 109.6 . . ?
H18A_2 C18_2 H18B_2 108.1 . . ?
C6_3 C1_3 C2_3 110.5(4) . . ?
C6_3 C1_3 P2_1 112.0(3) . . ?
C2_3 C1_3 P2_1 118.2(3) . . ?
C6_3 C1_3 H1_3 105.0 . . ?
C2_3 C1_3 H1_3 105.0 . . ?
P2_1 C1_3 H1_3 105.0 . . ?
C3_3 C2_3 C1_3 111.5(4) . . ?
C3_3 C2_3 H2A_3 109.3 . . ?
C1_3 C2_3 H2A_3 109.3 . . ?
C3_3 C2_3 H2B_3 109.3 . . ?
C1_3 C2_3 H2B_3 109.3 . . ?
H2A_3 C2_3 H2B_3 108.0 . . ?
C4_3 C3_3 C2_3 112.5(4) . . ?
C4_3 C3_3 H3A_3 109.1 . . ?
C2_3 C3_3 H3A_3 109.1 . . ?
C4_3 C3_3 H3B_3 109.1 . . ?
C2_3 C3_3 H3B_3 109.1 . . ?
H3A_3 C3_3 H3B_3 107.8 . . ?
C5_3 C4_3 C3_3 111.0(4) . . ?
C5_3 C4_3 H4A_3 109.4 . . ?
C3_3 C4_3 H4A_3 109.4 . . ?
C5_3 C4_3 H4B_3 109.4 . . ?
C3_3 C4_3 H4B_3 109.4 . . ?
H4A_3 C4_3 H4B_3 108.0 . . ?
C4_3 C5_3 C6_3 111.2(4) . . ?
C4_3 C5_3 H5A_3 109.4 . . ?
C6_3 C5_3 H5A_3 109.4 . . ?
C4_3 C5_3 H5B_3 109.4 . . ?
C6_3 C5_3 H5B_3 109.4 . . ?
H5A_3 C5_3 H5B_3 108.0 . . ?
C5_3 C6_3 C1_3 112.2(4) . . ?
C5_3 C6_3 H6A_3 109.2 . . ?
C1_3 C6_3 H6A_3 109.2 . . ?
C5_3 C6_3 H6B_3 109.2 . . ?
C1_3 C6_3 H6B_3 109.2 . . ?
H6A_3 C6_3 H6B_3 107.9 . . ?
C8_3 C7_3 C12_3 111.0(4) . . ?
C8_3 C7_3 P2_1 113.3(3) . . ?
C12_3 C7_3 P2_1 116.4(3) . . ?
C8_3 C7_3 H7_3 105.0 . . ?
C12_3 C7_3 H7_3 105.0 . . ?
P2_1 C7_3 H7_3 105.0 . . ?
C9_3 C8_3 C7_3 111.8(4) . . ?
C9_3 C8_3 H8A_3 109.3 . . ?
C7_3 C8_3 H8A_3 109.3 . . ?
C9_3 C8_3 H8B_3 109.3 . . ?
C7_3 C8_3 H8B_3 109.3 . . ?
H8A_3 C8_3 H8B_3 107.9 . . ?
C10_3 C9_3 C8_3 112.1(4) . . ?
C10_3 C9_3 H9A_3 109.2 . . ?
C8_3 C9_3 H9A_3 109.2 . . ?
C10_3 C9_3 H9B_3 109.2 . . ?
C8_3 C9_3 H9B_3 109.2 . . ?
H9A_3 C9_3 H9B_3 107.9 . . ?
C11_3 C10_3 C9_3 111.4(4) . . ?
C11_3 C10_3 H10A_3 109.3 . . ?
C9_3 C10_3 H10A_3 109.3 . . ?
C11_3 C10_3 H10B_3 109.3 . . ?
C9_3 C10_3 H10B_3 109.3 . . ?
H10A_3 C10_3 H10B_3 108.0 . . ?
C10_3 C11_3 C12_3 111.7(4) . . ?
C10_3 C11_3 H11A_3 109.3 . . ?
C12_3 C11_3 H11A_3 109.3 . . ?
C10_3 C11_3 H11B_3 109.3 . . ?
C12_3 C11_3 H11B_3 109.3 . . ?
H11A_3 C11_3 H11B_3 107.9 . . ?
C11_3 C12_3 C7_3 109.7(4) . . ?
C11_3 C12_3 H12A_3 109.7 . . ?
C7_3 C12_3 H12A_3 109.7 . . ?
C11_3 C12_3 H12B_3 109.7 . . ?
C7_3 C12_3 H12B_3 109.7 . . ?
H12A_3 C12_3 H12B_3 108.2 . . ?
C18_3 C13_3 C14_3 110.2(4) . . ?
C18_3 C13_3 P2_1 116.2(3) . . ?
C14_3 C13_3 P2_1 109.3(3) . . ?
C18_3 C13_3 H13_3 106.9 . . ?
C14_3 C13_3 H13_3 106.9 . . ?
P2_1 C13_3 H13_3 106.9 . . ?
C15_3 C14_3 C13_3 110.3(4) . . ?
C15_3 C14_3 H14A_3 109.6 . . ?
C13_3 C14_3 H14A_3 109.6 . . ?
C15_3 C14_3 H14B_3 109.6 . . ?
C13_3 C14_3 H14B_3 109.6 . . ?
H14A_3 C14_3 H14B_3 108.1 . . ?
C16_3 C15_3 C14_3 110.8(4) . . ?
C16_3 C15_3 H15A_3 109.5 . . ?
C14_3 C15_3 H15A_3 109.5 . . ?
C16_3 C15_3 H15B_3 109.5 . . ?
C14_3 C15_3 H15B_3 109.5 . . ?
H15A_3 C15_3 H15B_3 108.1 . . ?
C15_3 C16_3 C17_3 110.6(4) . . ?
C15_3 C16_3 H16A_3 109.5 . . ?
C17_3 C16_3 H16A_3 109.5 . . ?
C15_3 C16_3 H16B_3 109.5 . . ?
C17_3 C16_3 H16B_3 109.5 . . ?
H16A_3 C16_3 H16B_3 108.1 . . ?
C16_3 C17_3 C18_3 111.9(4) . . ?
C16_3 C17_3 H17A_3 109.2 . . ?
C18_3 C17_3 H17A_3 109.2 . . ?
C16_3 C17_3 H17B_3 109.2 . . ?
C18_3 C17_3 H17B_3 109.2 . . ?
H17A_3 C17_3 H17B_3 107.9 . . ?
C13_3 C18_3 C17_3 110.3(4) . . ?
C13_3 C18_3 H18A_3 109.6 . . ?
C17_3 C18_3 H18A_3 109.6 . . ?
C13_3 C18_3 H18B_3 109.6 . . ?
C17_3 C18_3 H18B_3 109.6 . . ?
H18A_3 C18_3 H18B_3 108.1 . . ?
C6_4 C1_4 C2_4 110.6(4) . . ?
C6_4 C1_4 P3_1 114.3(3) . . ?
C2_4 C1_4 P3_1 116.5(3) . . ?
C6_4 C1_4 H1_4 104.7 . . ?
C2_4 C1_4 H1_4 104.7 . . ?
P3_1 C1_4 H1_4 104.7 . . ?
C3_4 C2_4 C1_4 110.0(4) . . ?
C3_4 C2_4 H2A_4 109.7 . . ?
C1_4 C2_4 H2A_4 109.7 . . ?
C3_4 C2_4 H2B_4 109.7 . . ?
C1_4 C2_4 H2B_4 109.7 . . ?
H2A_4 C2_4 H2B_4 108.2 . . ?
C4_4 C3_4 C2_4 111.2(4) . . ?
C4_4 C3_4 H3A_4 109.4 . . ?
C2_4 C3_4 H3A_4 109.4 . . ?
C4_4 C3_4 H3B_4 109.4 . . ?
C2_4 C3_4 H3B_4 109.4 . . ?
H3A_4 C3_4 H3B_4 108.0 . . ?
C3_4 C4_4 C5_4 111.8(4) . . ?
C3_4 C4_4 H4A_4 109.3 . . ?
C5_4 C4_4 H4A_4 109.3 . . ?
C3_4 C4_4 H4B_4 109.3 . . ?
C5_4 C4_4 H4B_4 109.3 . . ?
H4A_4 C4_4 H4B_4 107.9 . . ?
C6_4 C5_4 C4_4 110.7(4) . . ?
C6_4 C5_4 H5A_4 109.5 . . ?
C4_4 C5_4 H5A_4 109.5 . . ?
C6_4 C5_4 H5B_4 109.5 . . ?
C4_4 C5_4 H5B_4 109.5 . . ?
H5A_4 C5_4 H5B_4 108.1 . . ?
C1_4 C6_4 C5_4 110.8(4) . . ?
C1_4 C6_4 H6A_4 109.5 . . ?
C5_4 C6_4 H6A_4 109.5 . . ?
C1_4 C6_4 H6B_4 109.5 . . ?
C5_4 C6_4 H6B_4 109.5 . . ?
H6A_4 C6_4 H6B_4 108.1 . . ?
C12_4 C7_4 C8_4 110.5(4) . . ?
C12_4 C7_4 P3_1 110.1(3) . . ?
C8_4 C7_4 P3_1 113.7(3) . . ?
C12_4 C7_4 H7_4 107.4 . . ?
C8_4 C7_4 H7_4 107.4 . . ?
P3_1 C7_4 H7_4 107.4 . . ?
C7_4 C8_4 C9_4 110.8(4) . . ?
C7_4 C8_4 H8A_4 109.5 . . ?
C9_4 C8_4 H8A_4 109.5 . . ?
C7_4 C8_4 H8B_4 109.5 . . ?
C9_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 108.1 . . ?
C10_4 C9_4 C8_4 111.1(4) . . ?
C10_4 C9_4 H9A_4 109.4 . . ?
C8_4 C9_4 H9A_4 109.4 . . ?
C10_4 C9_4 H9B_4 109.4 . . ?
C8_4 C9_4 H9B_4 109.4 . . ?
H9A_4 C9_4 H9B_4 108.0 . . ?
C11_4 C10_4 C9_4 110.9(4) . . ?
C11_4 C10_4 H10A_4 109.5 . . ?
C9_4 C10_4 H10A_4 109.5 . . ?
C11_4 C10_4 H10B_4 109.5 . . ?
C9_4 C10_4 H10B_4 109.5 . . ?
H10A_4 C10_4 H10B_4 108.0 . . ?
C10_4 C11_4 C12_4 111.9(4) . . ?
C10_4 C11_4 H11A_4 109.2 . . ?
C12_4 C11_4 H11A_4 109.2 . . ?
C10_4 C11_4 H11B_4 109.2 . . ?
C12_4 C11_4 H11B_4 109.2 . . ?
H11A_4 C11_4 H11B_4 107.9 . . ?
C7_4 C12_4 C11_4 112.1(4) . . ?
C7_4 C12_4 H12A_4 109.2 . . ?
C11_4 C12_4 H12A_4 109.2 . . ?
C7_4 C12_4 H12B_4 109.2 . . ?
C11_4 C12_4 H12B_4 109.2 . . ?
H12A_4 C12_4 H12B_4 107.9 . . ?
C14_4 C13_4 C18_4 109.6(4) . . ?
C14_4 C13_4 P3_1 120.1(3) . . ?
C18_4 C13_4 P3_1 112.1(3) . . ?
C14_4 C13_4 H13_4 104.5 . . ?
C18_4 C13_4 H13_4 104.5 . . ?
P3_1 C13_4 H13_4 104.5 . . ?
C13_4 C14_4 C15_4 109.6(4) . . ?
C13_4 C14_4 H14A_4 109.8 . . ?
C15_4 C14_4 H14A_4 109.8 . . ?
C13_4 C14_4 H14B_4 109.8 . . ?
C15_4 C14_4 H14B_4 109.8 . . ?
H14A_4 C14_4 H14B_4 108.2 . . ?
C16_4 C15_4 C14_4 112.0(4) . . ?
C16_4 C15_4 H15A_4 109.2 . . ?
C14_4 C15_4 H15A_4 109.2 . . ?
C16_4 C15_4 H15B_4 109.2 . . ?
C14_4 C15_4 H15B_4 109.2 . . ?
H15A_4 C15_4 H15B_4 107.9 . . ?
C17_4 C16_4 C15_4 111.4(4) . . ?
C17_4 C16_4 H16A_4 109.4 . . ?
C15_4 C16_4 H16A_4 109.4 . . ?
C17_4 C16_4 H16B_4 109.4 . . ?
C15_4 C16_4 H16B_4 109.4 . . ?
H16A_4 C16_4 H16B_4 108.0 . . ?
C16_4 C17_4 C18_4 111.2(4) . . ?
C16_4 C17_4 H17A_4 109.4 . . ?
C18_4 C17_4 H17A_4 109.4 . . ?
C16_4 C17_4 H17B_4 109.4 . . ?
C18_4 C17_4 H17B_4 109.4 . . ?
H17A_4 C17_4 H17B_4 108.0 . . ?
C17_4 C18_4 C13_4 110.6(4) . . ?
C17_4 C18_4 H18A_4 109.5 . . ?
C13_4 C18_4 H18A_4 109.5 . . ?
C17_4 C18_4 H18B_4 109.5 . . ?
C13_4 C18_4 H18B_4 109.5 . . ?
H18A_4 C18_4 H18B_4 108.1 . . ?
C2_5 C1_5 C6_5 110.4(4) . . ?
C2_5 C1_5 P4_1 117.1(3) . . ?
C6_5 C1_5 P4_1 110.7(3) . . ?
C2_5 C1_5 H1_5 105.9 . . ?
C6_5 C1_5 H1_5 105.9 . . ?
P4_1 C1_5 H1_5 105.9 . . ?
C1_5 C2_5 C3_5 111.3(4) . . ?
C1_5 C2_5 H2A_5 109.4 . . ?
C3_5 C2_5 H2A_5 109.4 . . ?
C1_5 C2_5 H2B_5 109.4 . . ?
C3_5 C2_5 H2B_5 109.4 . . ?
H2A_5 C2_5 H2B_5 108.0 . . ?
C4_5 C3_5 C2_5 110.7(4) . . ?
C4_5 C3_5 H3A_5 109.5 . . ?
C2_5 C3_5 H3A_5 109.5 . . ?
C4_5 C3_5 H3B_5 109.5 . . ?
C2_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3B_5 108.1 . . ?
C5_5 C4_5 C3_5 111.9(5) . . ?
C5_5 C4_5 H4A_5 109.2 . . ?
C3_5 C4_5 H4A_5 109.2 . . ?
C5_5 C4_5 H4B_5 109.2 . . ?
C3_5 C4_5 H4B_5 109.2 . . ?
H4A_5 C4_5 H4B_5 107.9 . . ?
C4_5 C5_5 C6_5 111.5(5) . . ?
C4_5 C5_5 H5A_5 109.3 . . ?
C6_5 C5_5 H5A_5 109.3 . . ?
C4_5 C5_5 H5B_5 109.3 . . ?
C6_5 C5_5 H5B_5 109.3 . . ?
H5A_5 C5_5 H5B_5 108.0 . . ?
C1_5 C6_5 C5_5 110.9(4) . . ?
C1_5 C6_5 H6A_5 109.5 . . ?
C5_5 C6_5 H6A_5 109.5 . . ?
C1_5 C6_5 H6B_5 109.5 . . ?
C5_5 C6_5 H6B_5 109.5 . . ?
H6A_5 C6_5 H6B_5 108.0 . . ?
C12_5 C7_5 C8_5 110.9(4) . . ?
C12_5 C7_5 P4_1 114.4(3) . . ?
C8_5 C7_5 P4_1 114.9(3) . . ?
C12_5 C7_5 H7_5 105.2 . . ?
C8_5 C7_5 H7_5 105.2 . . ?
P4_1 C7_5 H7_5 105.2 . . ?
C9_5 C8_5 C7_5 110.2(4) . . ?
C9_5 C8_5 H8A_5 109.6 . . ?
C7_5 C8_5 H8A_5 109.6 . . ?
C9_5 C8_5 H8B_5 109.6 . . ?
C7_5 C8_5 H8B_5 109.6 . . ?
H8A_5 C8_5 H8B_5 108.1 . . ?
C10_5 C9_5 C8_5 110.9(4) . . ?
C10_5 C9_5 H9A_5 109.5 . . ?
C8_5 C9_5 H9A_5 109.5 . . ?
C10_5 C9_5 H9B_5 109.5 . . ?
C8_5 C9_5 H9B_5 109.5 . . ?
H9A_5 C9_5 H9B_5 108.0 . . ?
C11_5 C10_5 C9_5 111.5(4) . . ?
C11_5 C10_5 H10A_5 109.3 . . ?
C9_5 C10_5 H10A_5 109.3 . . ?
C11_5 C10_5 H10B_5 109.3 . . ?
C9_5 C10_5 H10B_5 109.3 . . ?
H10A_5 C10_5 H10B_5 108.0 . . ?
C10_5 C11_5 C12_5 111.7(4) . . ?
C10_5 C11_5 H11A_5 109.3 . . ?
C12_5 C11_5 H11A_5 109.3 . . ?
C10_5 C11_5 H11B_5 109.3 . . ?
C12_5 C11_5 H11B_5 109.3 . . ?
H11A_5 C11_5 H11B_5 107.9 . . ?
C7_5 C12_5 C11_5 110.6(4) . . ?
C7_5 C12_5 H12A_5 109.5 . . ?
C11_5 C12_5 H12A_5 109.5 . . ?
C7_5 C12_5 H12B_5 109.5 . . ?
C11_5 C12_5 H12B_5 109.5 . . ?
H12A_5 C12_5 H12B_5 108.1 . . ?
C18_5 C13_5 C14_5 110.3(4) . . ?
C18_5 C13_5 P4_1 115.6(3) . . ?
C14_5 C13_5 P4_1 114.6(3) . . ?
C18_5 C13_5 H13_5 105.1 . . ?
C14_5 C13_5 H13_5 105.1 . . ?
P4_1 C13_5 H13_5 105.1 . . ?
C13_5 C14_5 C15_5 109.6(4) . . ?
C13_5 C14_5 H14A_5 109.8 . . ?
C15_5 C14_5 H14A_5 109.8 . . ?
C13_5 C14_5 H14B_5 109.8 . . ?
C15_5 C14_5 H14B_5 109.8 . . ?
H14A_5 C14_5 H14B_5 108.2 . . ?
C16_5 C15_5 C14_5 112.2(4) . . ?
C16_5 C15_5 H15A_5 109.2 . . ?
C14_5 C15_5 H15A_5 109.2 . . ?
C16_5 C15_5 H15B_5 109.2 . . ?
C14_5 C15_5 H15B_5 109.2 . . ?
H15A_5 C15_5 H15B_5 107.9 . . ?
C15_5 C16_5 C17_5 111.8(5) . . ?
C15_5 C16_5 H16A_5 109.3 . . ?
C17_5 C16_5 H16A_5 109.3 . . ?
C15_5 C16_5 H16B_5 109.3 . . ?
C17_5 C16_5 H16B_5 109.3 . . ?
H16A_5 C16_5 H16B_5 107.9 . . ?
C16_5 C17_5 C18_5 110.3(4) . . ?
C16_5 C17_5 H17A_5 109.6 . . ?
C18_5 C17_5 H17A_5 109.6 . . ?
C16_5 C17_5 H17B_5 109.6 . . ?
C18_5 C17_5 H17B_5 109.6 . . ?
H17A_5 C17_5 H17B_5 108.1 . . ?
C13_5 C18_5 C17_5 109.6(4) . . ?
C13_5 C18_5 H18A_5 109.7 . . ?
C17_5 C18_5 H18A_5 109.7 . . ?
C13_5 C18_5 H18B_5 109.7 . . ?
C17_5 C18_5 H18B_5 109.7 . . ?
H18A_5 C18_5 H18B_5 108.2 . . ?
C2_6 C1_6 H1A_6 109.5 . . ?
C2_6 C1_6 H1B_6 109.5 . . ?
H1A_6 C1_6 H1B_6 109.5 . . ?
C2_6 C1_6 H1C_6 109.5 . . ?
H1A_6 C1_6 H1C_6 109.5 . . ?
H1B_6 C1_6 H1C_6 109.5 . . ?
C3_6 C2_6 C1_6 109(2) . . ?
C3_6 C2_6 H2A_6 109.9 . . ?
C1_6 C2_6 H2A_6 109.9 . . ?
C3_6 C2_6 H2B_6 109.9 . . ?
C1_6 C2_6 H2B_6 109.9 . . ?
H2A_6 C2_6 H2B_6 108.3 . . ?
C2_6 C3_6 C4_6 104(2) . . ?
C2_6 C3_6 H3A_6 110.9 . . ?
C4_6 C3_6 H3A_6 110.9 . . ?
C2_6 C3_6 H3B_6 110.9 . . ?
C4_6 C3_6 H3B_6 110.9 . . ?
H3A_6 C3_6 H3B_6 108.9 . . ?
C5_6 C4_6 C3_6 120.2(19) . . ?
C5_6 C4_6 H4A_6 107.3 . . ?
C3_6 C4_6 H4A_6 107.3 . . ?
C5_6 C4_6 H4B_6 107.3 . . ?
C3_6 C4_6 H4B_6 107.3 . . ?
H4A_6 C4_6 H4B_6 106.9 . . ?
C4_6 C5_6 H5A_6 109.5 . . ?
C4_6 C5_6 H5B_6 109.5 . . ?
H5A_6 C5_6 H5B_6 109.5 . . ?
C4_6 C5_6 H5C_6 109.5 . . ?
H5A_6 C5_6 H5C_6 109.5 . . ?
H5B_6 C5_6 H5C_6 109.5 . . ?
C2_16 C1_16 H1A_16 109.5 . . ?
C2_16 C1_16 H1B_16 109.5 . . ?
H1A_16 C1_16 H1B_16 109.5 . . ?
C2_16 C1_16 H1C_16 109.5 . . ?
H1A_16 C1_16 H1C_16 109.5 . . ?
H1B_16 C1_16 H1C_16 109.5 . . ?
C3_16 C2_16 C1_16 120.2(15) . . ?
C3_16 C2_16 H2A_16 107.3 . . ?
C1_16 C2_16 H2A_16 107.3 . . ?
C3_16 C2_16 H2B_16 107.3 . . ?
C1_16 C2_16 H2B_16 107.3 . . ?
H2A_16 C2_16 H2B_16 106.9 . . ?
C4_16 C3_16 C2_16 130.3(19) . . ?
C4_16 C3_16 H3A_16 104.7 . . ?
C2_16 C3_16 H3A_16 104.7 . . ?
C4_16 C3_16 H3B_16 104.7 . . ?
C2_16 C3_16 H3B_16 104.7 . . ?
H3A_16 C3_16 H3B_16 105.7 . . ?
C3_16 C4_16 C5_16 127(2) . . ?
C3_16 C4_16 H4A_16 105.5 . . ?
C5_16 C4_16 H4A_16 105.5 . . ?
C3_16 C4_16 H4B_16 105.5 . . ?
C5_16 C4_16 H4B_16 105.5 . . ?
H4A_16 C4_16 H4B_16 106.1 . . ?
C4_16 C5_16 H5A_16 109.5 . . ?
C4_16 C5_16 H5B_16 109.5 . . ?
H5A_16 C5_16 H5B_16 109.5 . . ?
C4_16 C5_16 H5C_16 109.5 . . ?
H5A_16 C5_16 H5C_16 109.5 . . ?
H5B_16 C5_16 H5C_16 109.5 . . ?

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
C7_2 P1_1 C1_2 C2_2 84.8(4) . . . . ?
C13_2 P1_1 C1_2 C2_2 -23.3(4) . . . . ?
Pt1_1 P1_1 C1_2 C2_2 -145.6(3) . . . . ?
C7_2 P1_1 C1_2 C6_2 -43.5(4) . . . . ?
C13_2 P1_1 C1_2 C6_2 -151.6(3) . . . . ?
Pt1_1 P1_1 C1_2 C6_2 86.1(3) . . . . ?
C6_2 C1_2 C2_2 C3_2 -57.0(5) . . . . ?
P1_1 C1_2 C2_2 C3_2 173.6(4) . . . . ?
C1_2 C2_2 C3_2 C4_2 57.8(6) . . . . ?
C2_2 C3_2 C4_2 C5_2 -57.2(6) . . . . ?
C3_2 C4_2 C5_2 C6_2 56.1(6) . . . . ?
C4_2 C5_2 C6_2 C1_2 -57.0(6) . . . . ?
C2_2 C1_2 C6_2 C5_2 57.6(5) . . . . ?
P1_1 C1_2 C6_2 C5_2 -169.6(3) . . . . ?
C13_2 P1_1 C7_2 C12_2 56.0(4) . . . . ?
C1_2 P1_1 C7_2 C12_2 -51.6(4) . . . . ?
Pt1_1 P1_1 C7_2 C12_2 173.9(3) . . . . ?
C13_2 P1_1 C7_2 C8_2 -171.5(3) . . . . ?
C1_2 P1_1 C7_2 C8_2 80.8(4) . . . . ?
Pt1_1 P1_1 C7_2 C8_2 -53.6(3) . . . . ?
C12_2 C7_2 C8_2 C9_2 -56.9(5) . . . . ?
P1_1 C7_2 C8_2 C9_2 167.6(3) . . . . ?
C7_2 C8_2 C9_2 C10_2 56.2(5) . . . . ?
C8_2 C9_2 C10_2 C11_2 -56.0(6) . . . . ?
C9_2 C10_2 C11_2 C12_2 56.6(5) . . . . ?
C10_2 C11_2 C12_2 C7_2 -57.4(5) . . . . ?
C8_2 C7_2 C12_2 C11_2 57.6(5) . . . . ?
P1_1 C7_2 C12_2 C11_2 -168.3(3) . . . . ?
C7_2 P1_1 C13_2 C18_2 48.0(4) . . . . ?
C1_2 P1_1 C13_2 C18_2 160.0(3) . . . . ?
Pt1_1 P1_1 C13_2 C18_2 -70.9(4) . . . . ?
C7_2 P1_1 C13_2 C14_2 172.9(3) . . . . ?
C1_2 P1_1 C13_2 C14_2 -75.1(4) . . . . ?
Pt1_1 P1_1 C13_2 C14_2 54.0(3) . . . . ?
C18_2 C13_2 C14_2 C15_2 -56.6(5) . . . . ?
P1_1 C13_2 C14_2 C15_2 175.4(3) . . . . ?
C13_2 C14_2 C15_2 C16_2 55.4(6) . . . . ?
C14_2 C15_2 C16_2 C17_2 -54.2(6) . . . . ?
C15_2 C16_2 C17_2 C18_2 56.0(5) . . . . ?
C14_2 C13_2 C18_2 C17_2 57.0(5) . . . . ?
P1_1 C13_2 C18_2 C17_2 -178.2(3) . . . . ?
C16_2 C17_2 C18_2 C13_2 -58.0(5) . . . . ?
C13_3 P2_1 C1_3 C6_3 -160.4(3) . . . . ?
C7_3 P2_1 C1_3 C6_3 -52.9(4) . . . . ?
Pt1_1 P2_1 C1_3 C6_3 72.8(3) . . . . ?
C13_3 P2_1 C1_3 C2_3 -30.3(4) . . . . ?
C7_3 P2_1 C1_3 C2_3 77.3(4) . . . . ?
Pt1_1 P2_1 C1_3 C2_3 -157.1(3) . . . . ?
C6_3 C1_3 C2_3 C3_3 -53.4(5) . . . . ?
P2_1 C1_3 C2_3 C3_3 175.8(3) . . . . ?
C1_3 C2_3 C3_3 C4_3 54.1(5) . . . . ?
C2_3 C3_3 C4_3 C5_3 -54.7(5) . . . . ?
C3_3 C4_3 C5_3 C6_3 55.2(5) . . . . ?
C4_3 C5_3 C6_3 C1_3 -56.2(5) . . . . ?
C2_3 C1_3 C6_3 C5_3 54.9(5) . . . . ?
P2_1 C1_3 C6_3 C5_3 -171.1(3) . . . . ?
C13_3 P2_1 C7_3 C8_3 -174.2(3) . . . . ?
C1_3 P2_1 C7_3 C8_3 80.4(4) . . . . ?
Pt1_1 P2_1 C7_3 C8_3 -45.6(4) . . . . ?
C13_3 P2_1 C7_3 C12_3 55.3(4) . . . . ?
C1_3 P2_1 C7_3 C12_3 -50.2(4) . . . . ?
Pt1_1 P2_1 C7_3 C12_3 -176.1(3) . . . . ?
C12_3 C7_3 C8_3 C9_3 -54.9(5) . . . . ?
P2_1 C7_3 C8_3 C9_3 171.9(3) . . . . ?
C7_3 C8_3 C9_3 C10_3 53.0(5) . . . . ?
C8_3 C9_3 C10_3 C11_3 -53.2(5) . . . . ?
C9_3 C10_3 C11_3 C12_3 56.0(5) . . . . ?
C10_3 C11_3 C12_3 C7_3 -57.5(5) . . . . ?
C8_3 C7_3 C12_3 C11_3 56.7(5) . . . . ?
P2_1 C7_3 C12_3 C11_3 -171.7(3) . . . . ?
C7_3 P2_1 C13_3 C18_3 54.8(4) . . . . ?
C1_3 P2_1 C13_3 C18_3 166.8(3) . . . . ?
Pt1_1 P2_1 C13_3 C18_3 -70.1(4) . . . . ?
C7_3 P2_1 C13_3 C14_3 -179.8(3) . . . . ?
C1_3 P2_1 C13_3 C14_3 -67.7(3) . . . . ?
Pt1_1 P2_1 C13_3 C14_3 55.3(4) . . . . ?
C18_3 C13_3 C14_3 C15_3 -58.0(5) . . . . ?
P2_1 C13_3 C14_3 C15_3 173.1(3) . . . . ?
C13_3 C14_3 C15_3 C16_3 58.1(5) . . . . ?
C14_3 C15_3 C16_3 C17_3 -56.5(6) . . . . ?
C15_3 C16_3 C17_3 C18_3 55.9(6) . . . . ?
C14_3 C13_3 C18_3 C17_3 56.8(5) . . . . ?
P2_1 C13_3 C18_3 C17_3 -178.2(3) . . . . ?
C16_3 C17_3 C18_3 C13_3 -56.1(6) . . . . ?
C7_4 P3_1 C1_4 C6_4 170.9(3) . . . . ?
C13_4 P3_1 C1_4 C6_4 -78.9(4) . . . . ?
Pt2_1 P3_1 C1_4 C6_4 45.0(4) . . . . ?
C7_4 P3_1 C1_4 C2_4 -58.1(4) . . . . ?
C13_4 P3_1 C1_4 C2_4 52.1(4) . . . . ?
Pt2_1 P3_1 C1_4 C2_4 176.0(3) . . . . ?
C6_4 C1_4 C2_4 C3_4 -57.4(5) . . . . ?
P3_1 C1_4 C2_4 C3_4 169.9(3) . . . . ?
C1_4 C2_4 C3_4 C4_4 56.3(6) . . . . ?
C2_4 C3_4 C4_4 C5_4 -55.6(6) . . . . ?
C3_4 C4_4 C5_4 C6_4 55.3(6) . . . . ?
C2_4 C1_4 C6_4 C5_4 57.9(5) . . . . ?
P3_1 C1_4 C6_4 C5_4 -168.3(3) . . . . ?
C4_4 C5_4 C6_4 C1_4 -56.2(6) . . . . ?
C1_4 P3_1 C7_4 C12_4 -174.7(3) . . . . ?
C13_4 P3_1 C7_4 C12_4 70.1(4) . . . . ?
Pt2_1 P3_1 C7_4 C12_4 -50.9(4) . . . . ?
C1_4 P3_1 C7_4 C8_4 -50.2(4) . . . . ?
C13_4 P3_1 C7_4 C8_4 -165.3(3) . . . . ?
Pt2_1 P3_1 C7_4 C8_4 73.6(4) . . . . ?
C12_4 C7_4 C8_4 C9_4 -55.8(5) . . . . ?
P3_1 C7_4 C8_4 C9_4 179.8(3) . . . . ?
C7_4 C8_4 C9_4 C10_4 56.5(6) . . . . ?
C8_4 C9_4 C10_4 C11_4 -55.7(6) . . . . ?
C9_4 C10_4 C11_4 C12_4 54.7(6) . . . . ?
C8_4 C7_4 C12_4 C11_4 55.1(6) . . . . ?
P3_1 C7_4 C12_4 C11_4 -178.5(4) . . . . ?
C10_4 C11_4 C12_4 C7_4 -55.0(6) . . . . ?
C1_4 P3_1 C13_4 C14_4 -75.0(4) . . . . ?
C7_4 P3_1 C13_4 C14_4 34.6(4) . . . . ?
Pt2_1 P3_1 C13_4 C14_4 159.5(3) . . . . ?
C1_4 P3_1 C13_4 C18_4 55.8(4) . . . . ?
C7_4 P3_1 C13_4 C18_4 165.3(3) . . . . ?
Pt2_1 P3_1 C13_4 C18_4 -69.7(3) . . . . ?
C18_4 C13_4 C14_4 C15_4 59.5(5) . . . . ?
P3_1 C13_4 C14_4 C15_4 -168.7(3) . . . . ?
C13_4 C14_4 C15_4 C16_4 -57.3(6) . . . . ?
C14_4 C15_4 C16_4 C17_4 54.1(6) . . . . ?
C15_4 C16_4 C17_4 C18_4 -53.4(6) . . . . ?
C16_4 C17_4 C18_4 C13_4 56.4(5) . . . . ?
C14_4 C13_4 C18_4 C17_4 -59.7(5) . . . . ?
P3_1 C13_4 C18_4 C17_4 164.3(3) . . . . ?
C13_5 P4_1 C1_5 C2_5 -132.8(4) . . . . ?
C7_5 P4_1 C1_5 C2_5 -22.5(4) . . . . ?
Pt3_1 P4_1 C1_5 C2_5 99.4(3) . . . . ?
C13_5 P4_1 C1_5 C6_5 99.5(4) . . . . ?
C7_5 P4_1 C1_5 C6_5 -150.2(3) . . . . ?
Pt3_1 P4_1 C1_5 C6_5 -28.3(4) . . . . ?
C6_5 C1_5 C2_5 C3_5 -56.1(5) . . . . ?
P4_1 C1_5 C2_5 C3_5 176.0(3) . . . . ?
C1_5 C2_5 C3_5 C4_5 55.3(6) . . . . ?
C2_5 C3_5 C4_5 C5_5 -55.0(7) . . . . ?
C3_5 C4_5 C5_5 C6_5 55.6(7) . . . . ?
C2_5 C1_5 C6_5 C5_5 56.1(6) . . . . ?
P4_1 C1_5 C6_5 C5_5 -172.6(4) . . . . ?
C4_5 C5_5 C6_5 C1_5 -56.0(6) . . . . ?
C13_5 P4_1 C7_5 C12_5 -92.5(4) . . . . ?
C1_5 P4_1 C7_5 C12_5 160.6(3) . . . . ?
Pt3_1 P4_1 C7_5 C12_5 36.9(4) . . . . ?
C13_5 P4_1 C7_5 C8_5 37.5(4) . . . . ?
C1_5 P4_1 C7_5 C8_5 -69.4(4) . . . . ?
Pt3_1 P4_1 C7_5 C8_5 166.9(3) . . . . ?
C12_5 C7_5 C8_5 C9_5 -57.4(5) . . . . ?
P4_1 C7_5 C8_5 C9_5 171.0(3) . . . . ?
C7_5 C8_5 C9_5 C10_5 57.0(5) . . . . ?
C8_5 C9_5 C10_5 C11_5 -56.2(6) . . . . ?
C9_5 C10_5 C11_5 C12_5 55.1(6) . . . . ?
C8_5 C7_5 C12_5 C11_5 56.1(5) . . . . ?
P4_1 C7_5 C12_5 C11_5 -172.1(3) . . . . ?
C10_5 C11_5 C12_5 C7_5 -54.9(6) . . . . ?
C7_5 P4_1 C13_5 C18_5 59.7(4) . . . . ?
C1_5 P4_1 C13_5 C18_5 170.5(4) . . . . ?
Pt3_1 P4_1 C13_5 C18_5 -65.0(4) . . . . ?
C7_5 P4_1 C13_5 C14_5 -170.5(3) . . . . ?
C1_5 P4_1 C13_5 C14_5 -59.6(4) . . . . ?
Pt3_1 P4_1 C13_5 C14_5 64.8(4) . . . . ?
C18_5 C13_5 C14_5 C15_5 -58.0(5) . . . . ?
P4_1 C13_5 C14_5 C15_5 169.5(4) . . . . ?
C13_5 C14_5 C15_5 C16_5 55.3(6) . . . . ?
C14_5 C15_5 C16_5 C17_5 -54.6(6) . . . . ?
C15_5 C16_5 C17_5 C18_5 55.6(6) . . . . ?
C14_5 C13_5 C18_5 C17_5 60.2(5) . . . . ?
P4_1 C13_5 C18_5 C17_5 -167.9(3) . . . . ?
C16_5 C17_5 C18_5 C13_5 -58.2(6) . . . . ?
C1_6 C2_6 C3_6 C4_6 -167(2) . . . . ?
C2_6 C3_6 C4_6 C5_6 162(2) . . . . ?
C1_16 C2_16 C3_16 C4_16 -160(2) . . . . ?
C2_16 C3_16 C4_16 C5_16 169(2) . . . . ?

_refine_diff_density_max         1.909
_refine_diff_density_min         -1.428
_refine_diff_density_rms         0.159

