#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:21:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179748 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/44/7004471.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7004471
loop_
_publ_author_name
'Caldwell, Lorraine M.'
'Hill, Anthony F.'
'Wagler, Jörg'
'Willis, Anthony C.'
_publ_section_title
;
 Isoselenocarbonyls via acetylenic C--Se activation
;
_journal_issue                   27
_journal_name_full               'Dalton Transactions'
_journal_page_first              3538
_journal_page_last               3541
_journal_paper_doi               10.1039/b807731m
_journal_year                    2008
_chemical_compound_source        local
_chemical_formula_moiety         'C60 H61 B Mo N6 O2 P2 Pt Se'
_chemical_formula_sum            'C60 H61 B Mo N6 O2 P2 Pt Se'
_chemical_formula_weight         1340.93
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-08-24
_audit_creation_method           CRYSTALS_ver_12.18
_audit_update_record
;
2006-08-24 - Report on C60 H61 B Mo N6 O2 P2 Pt Se
by Anthony C. Willis
for Anthony F. Hill and Lorraine Caldwell

2006-08-25 - passes checkcif tests with minor warnings

;
_cell_angle_alpha                90
_cell_angle_beta                 98.6699(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.2562(5)
_cell_length_b                   12.3965(2)
_cell_length_c                   37.3364(7)
_cell_measurement_reflns_used    329860
_cell_measurement_temperature    200
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     11556.0(4)
_computing_cell_refinement       'Denzo/Scalepack '
_computing_data_collection       'COLLECT (Nonius BV, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material  'CRYSTALS '
_computing_structure_refinement  'CRYSTALS (Watkin et al 2003)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ' φ and ω scans with CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            88179
_diffrn_reflns_theta_full        27.072
_diffrn_reflns_theta_max         27.624
_diffrn_reflns_theta_min         2.774
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.368
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5344
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0980
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         7481
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.003401
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial,
(Carruthers & Watkin, 1979, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
0.931 0.161 0.776
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0368
_refine_ls_wR_factor_gt          0.0265
_refine_ls_wR_factor_ref         0.0265
_reflns_limit_h_max              32
_reflns_limit_h_min              -32
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              48
_reflns_limit_l_min              0
_reflns_number_gt                7481
_reflns_number_total             13327
_reflns_threshold_expression     I>3.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.36
_oxford_diffrn_Wilson_scale      408.39
_oxford_refine_ls_scale          0.05240(4)
_oxford_structure_analysis_title '8221650 lmc50'
_cod_data_source_file            b807731m.txt
_cod_data_source_block           lmc50
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               7004471
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pt1 Pt 0.579137(5) 0.590135(11) 0.411763(4) 0.0276 1.0000 Uani . . . . . .
Mo1 Mo 0.743512(14) 0.49290(3) 0.352695(10) 0.0337 1.0000 Uani . . . . . .
Se1 Se 0.677451(15) 0.56366(3) 0.429075(10) 0.0366 1.0000 Uani . . . . . .
P1 P 0.55688(4) 0.40960(8) 0.41207(2) 0.0285 1.0000 Uani . . . . . .
P2 P 0.58615(4) 0.77655(7) 0.41211(3) 0.0300 1.0000 Uani . . . . . .
O20 O 0.75100(16) 0.7443(3) 0.34815(10) 0.0671 1.0000 Uani . . . . . .
O30 O 0.82826(14) 0.5158(3) 0.42305(10) 0.0643 1.0000 Uani . . . . . .
N21 N 0.80796(13) 0.4652(3) 0.31601(9) 0.0372 1.0000 Uani . . . . . .
N22 N 0.79857(13) 0.3891(3) 0.28889(9) 0.0360 1.0000 Uani . . . . . .
N31 N 0.73973(13) 0.3115(3) 0.34948(9) 0.0348 1.0000 Uani . . . . . .
N32 N 0.73836(12) 0.2606(3) 0.31660(9) 0.0367 1.0000 Uani . . . . . .
N41 N 0.68651(13) 0.4752(3) 0.30116(9) 0.0352 1.0000 Uani . . . . . .
N42 N 0.69767(13) 0.4049(3) 0.27429(8) 0.0365 1.0000 Uani . . . . . .
C1 C 0.70104(15) 0.5215(3) 0.38729(11) 0.0344 1.0000 Uani . . . . . .
C20 C 0.74840(18) 0.6524(4) 0.34929(12) 0.0452 1.0000 Uani . . . . . .
C23 C 0.84157(16) 0.3819(3) 0.27138(12) 0.0413 1.0000 Uani . . . . . .
C24 C 0.87900(17) 0.4545(4) 0.28719(12) 0.0463 1.0000 Uani . . . . . .
C25 C 0.85727(16) 0.5045(3) 0.31498(12) 0.0396 1.0000 Uani . . . . . .
C26 C 0.8438(2) 0.3053(4) 0.24091(14) 0.0572 1.0000 Uani . . . . . .
C27 C 0.88276(17) 0.5867(4) 0.34150(13) 0.0503 1.0000 Uani . . . . . .
C30 C 0.79920(17) 0.5044(4) 0.39665(13) 0.0458 1.0000 Uani . . . . . .
C33 C 0.73010(16) 0.1536(3) 0.32042(13) 0.0426 1.0000 Uani . . . . . .
C34 C 0.72680(16) 0.1357(4) 0.35628(14) 0.0469 1.0000 Uani . . . . . .
C35 C 0.73387(15) 0.2354(4) 0.37389(12) 0.0408 1.0000 Uani . . . . . .
C36 C 0.7277(2) 0.0756(4) 0.28985(16) 0.0609 1.0000 Uani . . . . . .
C37 C 0.73706(18) 0.2604(4) 0.41334(12) 0.0484 1.0000 Uani . . . . . .
C43 C 0.65848(16) 0.4122(4) 0.24543(11) 0.0403 1.0000 Uani . . . . . .
C44 C 0.62177(16) 0.4867(3) 0.25349(11) 0.0393 1.0000 Uani . . . . . .
C45 C 0.63996(16) 0.5235(3) 0.28827(11) 0.0355 1.0000 Uani . . . . . .
C46 C 0.65912(19) 0.3445(4) 0.21214(12) 0.0520 1.0000 Uani . . . . . .
C47 C 0.61346(18) 0.5996(4) 0.31093(12) 0.0466 1.0000 Uani . . . . . .
C51 C 0.50121(15) 0.6134(3) 0.39537(11) 0.0352 1.0000 Uani . . . . . .
C52 C 0.45553(16) 0.6298(3) 0.38527(12) 0.0375 1.0000 Uani D . . . . .
C53 C 0.39752(16) 0.6518(3) 0.37406(12) 0.0499 1.0000 Uani D U . . . .
C54 C 0.3842(3) 0.6427(9) 0.33310(18) 0.0863 0.790(10) Uani D U P . . .
C55 C 0.3644(3) 0.5760(9) 0.3932(3) 0.1138 0.790(10) Uani D U P . . .
C56 C 0.3856(3) 0.7683(6) 0.3837(3) 0.0932 0.790(10) Uani D U P . . .
C57 C 0.3893(10) 0.729(2) 0.3423(7) 0.0967 0.210(10) Uani D U P . . .
C58 C 0.3724(8) 0.5425(12) 0.3631(9) 0.0797 0.210(10) Uani D U P . . .
C59 C 0.3750(8) 0.693(3) 0.4068(5) 0.0851 0.210(10) Uani D U P . . .
C111 C 0.60022(14) 0.3154(3) 0.44051(10) 0.0316 1.0000 Uani . . . . . .
C112 C 0.62971(17) 0.3522(3) 0.47268(11) 0.0388 1.0000 Uani . . . . . .
C113 C 0.66007(18) 0.2804(4) 0.49636(12) 0.0469 1.0000 Uani . . . . . .
C114 C 0.66037(19) 0.1722(4) 0.48777(12) 0.0486 1.0000 Uani . . . . . .
C115 C 0.63116(19) 0.1350(4) 0.45621(13) 0.0474 1.0000 Uani . . . . . .
C116 C 0.60081(17) 0.2054(3) 0.43252(12) 0.0398 1.0000 Uani . . . . . .
C121 C 0.55175(15) 0.3580(3) 0.36606(10) 0.0305 1.0000 Uani . . . . . .
C122 C 0.59721(15) 0.3220(3) 0.35350(10) 0.0346 1.0000 Uani . . . . . .
C123 C 0.59532(16) 0.2890(3) 0.31784(11) 0.0372 1.0000 Uani . . . . . .
C124 C 0.54791(18) 0.2926(4) 0.29465(11) 0.0475 1.0000 Uani . . . . . .
C125 C 0.5026(2) 0.3325(5) 0.30659(13) 0.0636 1.0000 Uani . . . . . .
C126 C 0.50422(18) 0.3647(4) 0.34212(12) 0.0526 1.0000 Uani . . . . . .
C131 C 0.49277(15) 0.3796(3) 0.42747(10) 0.0319 1.0000 Uani . . . . . .
C132 C 0.47586(17) 0.4434(4) 0.45386(12) 0.0435 1.0000 Uani . . . . . .
C133 C 0.42933(18) 0.4184(4) 0.46772(12) 0.0514 1.0000 Uani . . . . . .
C134 C 0.39925(18) 0.3305(4) 0.45553(13) 0.0514 1.0000 Uani . . . . . .
C135 C 0.41541(17) 0.2660(4) 0.42928(14) 0.0517 1.0000 Uani . . . . . .
C136 C 0.46257(17) 0.2895(4) 0.41548(13) 0.0464 1.0000 Uani . . . . . .
C211 C 0.64911(16) 0.8306(3) 0.43563(11) 0.0357 1.0000 Uani . . . . . .
C212 C 0.65521(17) 0.8523(3) 0.47261(11) 0.0396 1.0000 Uani . . . . . .
C213 C 0.70446(19) 0.8850(4) 0.49106(13) 0.0500 1.0000 Uani . . . . . .
C214 C 0.74741(19) 0.8969(4) 0.47295(14) 0.0565 1.0000 Uani . . . . . .
C215 C 0.7422(2) 0.8732(5) 0.43649(15) 0.0605 1.0000 Uani . . . . . .
C216 C 0.69359(17) 0.8384(4) 0.41794(13) 0.0486 1.0000 Uani . . . . . .
C221 C 0.57545(15) 0.8440(3) 0.36807(11) 0.0343 1.0000 Uani . . . . . .
C222 C 0.53893(17) 0.8002(3) 0.34027(11) 0.0404 1.0000 Uani . . . . . .
C223 C 0.52532(18) 0.8562(4) 0.30786(12) 0.0470 1.0000 Uani . . . . . .
C224 C 0.5484(2) 0.9536(5) 0.30294(14) 0.0610 1.0000 Uani . . . . . .
C225 C 0.5859(2) 0.9977(4) 0.33033(15) 0.0588 1.0000 Uani . . . . . .
C226 C 0.5988(2) 0.9435(4) 0.36250(13) 0.0474 1.0000 Uani . . . . . .
C231 C 0.53491(15) 0.8368(3) 0.43555(10) 0.0333 1.0000 Uani . . . . . .
C232 C 0.51749(17) 0.7808(3) 0.46395(11) 0.0401 1.0000 Uani . . . . . .
C233 C 0.47837(19) 0.8239(4) 0.48207(12) 0.0485 1.0000 Uani . . . . . .
C234 C 0.4564(2) 0.9230(4) 0.47191(14) 0.0560 1.0000 Uani . . . . . .
C235 C 0.4733(2) 0.9788(4) 0.44396(15) 0.0544 1.0000 Uani . . . . . .
C236 C 0.51251(18) 0.9367(3) 0.42575(12) 0.0423 1.0000 Uani . . . . . .
B1 B 0.74546(19) 0.3265(4) 0.28258(13) 0.0404 1.0000 Uani . . . . . .
H1 H 0.7456 0.2763(4) 0.2616 0.0489 1.0000 Uiso R . . . . .
H241 H 0.9150 0.4686 0.2801 0.0567 1.0000 Uiso R . . . . .
H261 H 0.8790 0.3131 0.2319 0.0711 1.0000 Uiso R . . . . .
H262 H 0.8400 0.2298 0.2496 0.0711 1.0000 Uiso R . . . . .
H263 H 0.8141 0.3216 0.2208 0.0711 1.0000 Uiso R . . . . .
H271 H 0.9192 0.6048 0.3359 0.0609 1.0000 Uiso R . . . . .
H272 H 0.8859 0.5568 0.3666 0.0609 1.0000 Uiso R . . . . .
H273 H 0.8602 0.6533 0.3397 0.0609 1.0000 Uiso R . . . . .
H341 H 0.7205 0.0648 0.3677 0.0555 1.0000 Uiso R . . . . .
H361 H 0.7213 0.0013 0.2987 0.0718 1.0000 Uiso R . . . . .
H362 H 0.7624 0.0771 0.2800 0.0718 1.0000 Uiso R . . . . .
H363 H 0.6979 0.0960 0.2703 0.0718 1.0000 Uiso R . . . . .
H371 H 0.7316 0.1928 0.4269 0.0582 1.0000 Uiso R . . . . .
H372 H 0.7731 0.2915 0.4227 0.0582 1.0000 Uiso R . . . . .
H373 H 0.7086 0.3138 0.4168 0.0582 1.0000 Uiso R . . . . .
H441 H 0.5884 0.5099 0.2374 0.0468 1.0000 Uiso R . . . . .
H461 H 0.6269 0.3616 0.1940 0.0614 1.0000 Uiso R . . . . .
H462 H 0.6923 0.3604 0.2015 0.0614 1.0000 Uiso R . . . . .
H463 H 0.6586 0.2664 0.2188 0.0614 1.0000 Uiso R . . . . .
H471 H 0.5795 0.6270 0.2966 0.0570 1.0000 Uiso R . . . . .
H472 H 0.6379 0.6617 0.3184 0.0570 1.0000 Uiso R . . . . .
H473 H 0.6052 0.5613 0.3330 0.0570 1.0000 Uiso R . . . . .
H541 H 0.3452 0.6575 0.3254 0.0997 0.7904 Uiso R . . . . .
H542 H 0.4059 0.6963 0.3215 0.0997 0.7904 Uiso R . . . . .
H543 H 0.3928 0.5682 0.3254 0.0997 0.7904 Uiso R . . . . .
H551 H 0.3255 0.5916 0.3854 0.1372 0.7904 Uiso R . . . . .
H552 H 0.3736 0.5863 0.4199 0.1372 0.7904 Uiso R . . . . .
H553 H 0.3722 0.4999 0.3868 0.1372 0.7904 Uiso R . . . . .
H561 H 0.3467 0.7836 0.3762 0.1084 0.7904 Uiso R . . . . .
H562 H 0.3952 0.7789 0.4105 0.1084 0.7904 Uiso R . . . . .
H563 H 0.4073 0.8186 0.3708 0.1084 0.7904 Uiso R . . . . .
H571 H 0.3502 0.743 0.3351 0.1115 0.2096 Uiso R . . . . .
H572 H 0.4081 0.799 0.3494 0.1115 0.2096 Uiso R . . . . .
H573 H 0.4042 0.697 0.3214 0.1115 0.2096 Uiso R . . . . .
H581 H 0.3331 0.5516 0.3551 0.0962 0.2096 Uiso R . . . . .
H582 H 0.3786 0.4922 0.3842 0.0962 0.2096 Uiso R . . . . .
H583 H 0.3892 0.5120 0.3427 0.0962 0.2096 Uiso R . . . . .
H591 H 0.3359 0.708 0.3998 0.0992 0.2096 Uiso R . . . . .
H592 H 0.3940 0.760 0.4158 0.0992 0.2096 Uiso R . . . . .
H593 H 0.3800 0.637 0.4263 0.0992 0.2096 Uiso R . . . . .
H1121 H 0.6292 0.4306 0.4789 0.0463 1.0000 Uiso R . . . . .
H1131 H 0.6814 0.3074(4) 0.51936(12) 0.0552 1.0000 Uiso R . . . . .
H1141 H 0.6820 0.1206(4) 0.50462(12) 0.0580 1.0000 Uiso R . . . . .
H1151 H 0.6317 0.0564(4) 0.45021(13) 0.0570 1.0000 Uiso R . . . . .
H1161 H 0.5794 0.1774(3) 0.40972(12) 0.0477 1.0000 Uiso R . . . . .
H1221 H 0.6320 0.3197(3) 0.37031(10) 0.0409 1.0000 Uiso R . . . . .
H1231 H 0.6285 0.2626(3) 0.30910(11) 0.0451 1.0000 Uiso R . . . . .
H1241 H 0.5461 0.2664(4) 0.26916(11) 0.0568 1.0000 Uiso R . . . . .
H1251 H 0.4683 0.3380(5) 0.28934(13) 0.0744 1.0000 Uiso R . . . . .
H1261 H 0.4711 0.3929(4) 0.35060(12) 0.0621 1.0000 Uiso R . . . . .
H1321 H 0.4973 0.5081(4) 0.46309(12) 0.0521 1.0000 Uiso R . . . . .
H1331 H 0.4177 0.4653(4) 0.48687(12) 0.0627 1.0000 Uiso R . . . . .
H1341 H 0.3658 0.3133(4) 0.46564(13) 0.0626 1.0000 Uiso R . . . . .
H1351 H 0.3934 0.2021(4) 0.42001(14) 0.0616 1.0000 Uiso R . . . . .
H1361 H 0.4746 0.2411(4) 0.39685(13) 0.0560 1.0000 Uiso R . . . . .
H2121 H 0.6240 0.8442(3) 0.48596(11) 0.0470 1.0000 Uiso R . . . . .
H2131 H 0.7086 0.9000(4) 0.51765(13) 0.0585 1.0000 Uiso R . . . . .
H2141 H 0.7825 0.9227(4) 0.48616(14) 0.0655 1.0000 Uiso R . . . . .
H2151 H 0.7737 0.8811(5) 0.42339(15) 0.0721 1.0000 Uiso R . . . . .
H2161 H 0.6905 0.8188(4) 0.39172(13) 0.0584 1.0000 Uiso R . . . . .
H2221 H 0.5224 0.7283(3) 0.34357(11) 0.0488 1.0000 Uiso R . . . . .
H2231 H 0.4985 0.8250(4) 0.28812(12) 0.0561 1.0000 Uiso R . . . . .
H2241 H 0.5385 0.9935(5) 0.27962(14) 0.0751 1.0000 Uiso R . . . . .
H2251 H 0.6033 1.0684(4) 0.32654(15) 0.0709 1.0000 Uiso R . . . . .
H2261 H 0.6252 0.9757(4) 0.38224(13) 0.0574 1.0000 Uiso R . . . . .
H2321 H 0.5333 0.7087(3) 0.47133(11) 0.0486 1.0000 Uiso R . . . . .
H2331 H 0.4664 0.7832(4) 0.50246(12) 0.0594 1.0000 Uiso R . . . . .
H2341 H 0.4281 0.9543(4) 0.48489(14) 0.0692 1.0000 Uiso R . . . . .
H2351 H 0.4571 1.0506(4) 0.43666(15) 0.0665 1.0000 Uiso R . . . . .
H2361 H 0.5247 0.9784(3) 0.40554(12) 0.0517 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mo -1.6832 0.6857 3.7025 0.2772 17.2356 1.0958 12.8876 11.0040 3.7429 61.6584
4.3875 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -1.7033 8.3905 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103
11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Se -0.0929 2.2259 17.0006 2.4098 5.8196 0.2726 3.9731 15.2372 4.3543 43.8163
2.8409 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.040
-1 0 0 0.070
0 1 0 0.120
0 -1 0 0.170
0 0 1 0.017
0 0 -1 0.010
-1 1 0 0.121
1 -1 0 0.141
-1 -1 0 0.170
1 1 0 0.100
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Se1 . Pt1 . P1 . 96.03(2) yes
Se1 . Pt1 . P2 . 93.30(3) yes
P1 . Pt1 . P2 . 170.17(3) yes
Se1 . Pt1 . C51 . 177.04(12) yes
P1 . Pt1 . C51 . 84.93(11) yes
P2 . Pt1 . C51 . 85.91(11) yes
N21 . Mo1 . N31 . 81.24(12) yes
N21 . Mo1 . N41 . 83.95(12) yes
N31 . Mo1 . N41 . 80.77(12) yes
N21 . Mo1 . C1 . 170.98(14) yes
N31 . Mo1 . C1 . 101.87(15) yes
N41 . Mo1 . C1 . 104.85(14) yes
N21 . Mo1 . C20 . 93.09(15) yes
N31 . Mo1 . C20 . 173.01(16) yes
N41 . Mo1 . C20 . 94.63(16) yes
C1 . Mo1 . C20 . 84.34(17) yes
N21 . Mo1 . C30 . 91.49(15) yes
N31 . Mo1 . C30 . 97.70(16) yes
N41 . Mo1 . C30 . 175.36(15) yes
C1 . Mo1 . C30 . 79.73(17) yes
C20 . Mo1 . C30 . 86.48(19) yes
Pt1 . Se1 . C1 . 104.86(12) yes
Pt1 . P1 . C111 . 119.83(13) yes
Pt1 . P1 . C121 . 108.60(12) yes
C111 . P1 . C121 . 105.97(17) yes
Pt1 . P1 . C131 . 115.15(12) yes
C111 . P1 . C131 . 99.67(17) yes
C121 . P1 . C131 . 106.48(17) yes
Pt1 . P2 . C211 . 115.42(12) yes
Pt1 . P2 . C221 . 116.76(13) yes
C211 . P2 . C221 . 105.36(18) yes
Pt1 . P2 . C231 . 110.57(13) yes
C211 . P2 . C231 . 104.38(18) yes
C221 . P2 . C231 . 102.96(17) yes
Mo1 . N21 . N22 . 118.7(2) yes
Mo1 . N21 . C25 . 134.7(3) yes
N22 . N21 . C25 . 106.6(3) yes
N21 . N22 . C23 . 109.8(3) yes
N21 . N22 . B1 . 120.5(3) yes
C23 . N22 . B1 . 129.7(3) yes
Mo1 . N31 . N32 . 120.0(2) yes
Mo1 . N31 . C35 . 132.6(3) yes
N32 . N31 . C35 . 107.1(3) yes
N31 . N32 . C33 . 109.8(3) yes
N31 . N32 . B1 . 120.1(3) yes
C33 . N32 . B1 . 130.1(4) yes
Mo1 . N41 . N42 . 120.6(2) yes
Mo1 . N41 . C45 . 133.0(3) yes
N42 . N41 . C45 . 106.4(3) yes
N41 . N42 . C43 . 109.2(3) yes
N41 . N42 . B1 . 119.2(3) yes
C43 . N42 . B1 . 131.2(4) yes
Se1 . C1 . Mo1 . 163.1(2) yes
Mo1 . C20 . O20 . 178.4(4) yes
N22 . C23 . C24 . 107.5(4) yes
N22 . C23 . C26 . 122.5(4) yes
C24 . C23 . C26 . 130.0(4) yes
C23 . C24 . C25 . 106.8(4) yes
C23 . C24 . H241 . 126.6 no
C25 . C24 . H241 . 126.6 no
C24 . C25 . N21 . 109.3(4) yes
C24 . C25 . C27 . 128.2(4) yes
N21 . C25 . C27 . 122.4(4) yes
C23 . C26 . H261 . 109.5 no
C23 . C26 . H262 . 109.5 no
H261 . C26 . H262 . 109.5 no
C23 . C26 . H263 . 109.5 no
H261 . C26 . H263 . 109.5 no
H262 . C26 . H263 . 109.5 no
C25 . C27 . H271 . 109.5 no
C25 . C27 . H272 . 109.5 no
H271 . C27 . H272 . 109.5 no
C25 . C27 . H273 . 109.5 no
H271 . C27 . H273 . 109.5 no
H272 . C27 . H273 . 109.5 no
Mo1 . C30 . O30 . 174.6(4) yes
N32 . C33 . C34 . 107.1(4) yes
N32 . C33 . C36 . 123.0(4) yes
C34 . C33 . C36 . 129.9(4) yes
C33 . C34 . C35 . 107.1(4) yes
C33 . C34 . H341 . 126.4 no
C35 . C34 . H341 . 126.4 no
C34 . C35 . N31 . 108.8(4) yes
C34 . C35 . C37 . 129.1(4) yes
N31 . C35 . C37 . 122.0(4) yes
C33 . C36 . H361 . 109.5 no
C33 . C36 . H362 . 109.5 no
H361 . C36 . H362 . 109.5 no
C33 . C36 . H363 . 109.5 no
H361 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 109.5 no
C35 . C37 . H371 . 109.5 no
C35 . C37 . H372 . 109.5 no
H371 . C37 . H372 . 109.5 no
C35 . C37 . H373 . 109.5 no
H371 . C37 . H373 . 109.5 no
H372 . C37 . H373 . 109.5 no
N42 . C43 . C44 . 107.9(4) yes
N42 . C43 . C46 . 121.6(4) yes
C44 . C43 . C46 . 130.4(4) yes
C43 . C44 . C45 . 106.7(4) yes
C43 . C44 . H441 . 126.7 no
C45 . C44 . H441 . 126.7 no
C44 . C45 . N41 . 109.7(3) yes
C44 . C45 . C47 . 128.7(4) yes
N41 . C45 . C47 . 121.5(4) yes
C43 . C46 . H461 . 109.5 no
C43 . C46 . H462 . 109.5 no
H461 . C46 . H462 . 109.5 no
C43 . C46 . H463 . 109.5 no
H461 . C46 . H463 . 109.5 no
H462 . C46 . H463 . 109.5 no
C45 . C47 . H471 . 109.5 no
C45 . C47 . H472 . 109.5 no
H471 . C47 . H472 . 109.5 no
C45 . C47 . H473 . 109.5 no
H471 . C47 . H473 . 109.5 no
H472 . C47 . H473 . 109.5 no
Pt1 . C51 . C52 . 178.2(3) yes
C51 . C52 . C53 . 177.6(5) yes
C52 . C53 . C54 . 109.2(4) yes
C52 . C53 . C55 . 110.2(4) yes
C54 . C53 . C55 . 112.0(7) yes
C52 . C53 . C56 . 109.1(4) yes
C54 . C53 . C56 . 106.6(6) yes
C55 . C53 . C56 . 109.6(7) yes
C52 . C53 . C57 . 110.5(10) yes
C52 . C53 . C58 . 105.3(8) yes
C57 . C53 . C58 . 110.5(14) yes
C52 . C53 . C59 . 108.0(9) yes
C57 . C53 . C59 . 113.3(14) yes
C58 . C53 . C59 . 108.8(13) yes
C53 . C54 . H541 . 109.5 no
C53 . C54 . H542 . 109.5 no
H541 . C54 . H542 . 109.5 no
C53 . C54 . H543 . 109.5 no
H541 . C54 . H543 . 109.5 no
H542 . C54 . H543 . 109.5 no
C53 . C55 . H551 . 109.5 no
C53 . C55 . H552 . 109.5 no
H551 . C55 . H552 . 109.5 no
C53 . C55 . H553 . 109.5 no
H551 . C55 . H553 . 109.5 no
H552 . C55 . H553 . 109.5 no
C53 . C56 . H561 . 109.5 no
C53 . C56 . H562 . 109.5 no
H561 . C56 . H562 . 109.5 no
C53 . C56 . H563 . 109.5 no
H561 . C56 . H563 . 109.5 no
H562 . C56 . H563 . 109.5 no
C53 . C57 . H571 . 109.5 no
C53 . C57 . H572 . 109.5 no
H571 . C57 . H572 . 109.5 no
C53 . C57 . H573 . 109.4 no
H571 . C57 . H573 . 109.5 no
H572 . C57 . H573 . 109.5 no
C53 . C58 . H581 . 109.5 no
C53 . C58 . H582 . 109.4 no
H581 . C58 . H582 . 109.5 no
C53 . C58 . H583 . 109.5 no
H581 . C58 . H583 . 109.5 no
H582 . C58 . H583 . 109.5 no
C53 . C59 . H591 . 109.5 no
C53 . C59 . H592 . 109.4 no
H591 . C59 . H592 . 109.5 no
C53 . C59 . H593 . 109.5 no
H591 . C59 . H593 . 109.5 no
H592 . C59 . H593 . 109.5 no
P1 . C111 . C112 . 119.2(3) yes
P1 . C111 . C116 . 121.6(3) yes
C112 . C111 . C116 . 118.9(4) yes
C111 . C112 . C113 . 120.5(4) yes
C111 . C112 . H1121 . 119.7 no
C113 . C112 . H1121 . 119.7 no
C112 . C113 . C114 . 119.6(4) yes
C112 . C113 . H1131 . 120.2 no
C114 . C113 . H1131 . 120.2 no
C113 . C114 . C115 . 120.3(4) yes
C113 . C114 . H1141 . 119.8 no
C115 . C114 . H1141 . 119.8 no
C114 . C115 . C116 . 120.6(4) yes
C114 . C115 . H1151 . 119.7 no
C116 . C115 . H1151 . 119.7 no
C111 . C116 . C115 . 120.1(4) yes
C111 . C116 . H1161 . 120.0 no
C115 . C116 . H1161 . 120.0 no
P1 . C121 . C122 . 119.4(3) yes
P1 . C121 . C126 . 121.3(3) yes
C122 . C121 . C126 . 119.0(4) yes
C121 . C122 . C123 . 120.8(4) yes
C121 . C122 . H1221 . 119.6 no
C123 . C122 . H1221 . 119.6 no
C122 . C123 . C124 . 119.9(4) yes
C122 . C123 . H1231 . 120.1 no
C124 . C123 . H1231 . 120.1 no
C123 . C124 . C125 . 119.7(4) yes
C123 . C124 . H1241 . 120.1 no
C125 . C124 . H1241 . 120.1 no
C124 . C125 . C126 . 120.5(4) yes
C124 . C125 . H1251 . 119.7 no
C126 . C125 . H1251 . 119.7 no
C121 . C126 . C125 . 120.0(4) yes
C121 . C126 . H1261 . 120.0 no
C125 . C126 . H1261 . 120.0 no
P1 . C131 . C132 . 119.3(3) yes
P1 . C131 . C136 . 122.0(3) yes
C132 . C131 . C136 . 118.5(4) yes
C131 . C132 . C133 . 120.6(4) yes
C131 . C132 . H1321 . 119.7 no
C133 . C132 . H1321 . 119.7 no
C132 . C133 . C134 . 120.9(4) yes
C132 . C133 . H1331 . 119.6 no
C134 . C133 . H1331 . 119.6 no
C133 . C134 . C135 . 119.4(4) yes
C133 . C134 . H1341 . 120.3 no
C135 . C134 . H1341 . 120.3 no
C134 . C135 . C136 . 120.2(4) yes
C134 . C135 . H1351 . 119.9 no
C136 . C135 . H1351 . 119.9 no
C135 . C136 . C131 . 120.4(4) yes
C135 . C136 . H1361 . 119.8 no
C131 . C136 . H1361 . 119.8 no
P2 . C211 . C212 . 120.4(3) yes
P2 . C211 . C216 . 120.4(3) yes
C212 . C211 . C216 . 118.8(4) yes
C211 . C212 . C213 . 120.3(4) yes
C211 . C212 . H2121 . 119.8 no
C213 . C212 . H2121 . 119.8 no
C212 . C213 . C214 . 120.2(4) yes
C212 . C213 . H2131 . 119.9 no
C214 . C213 . H2131 . 119.9 no
C213 . C214 . C215 . 120.0(4) yes
C213 . C214 . H2141 . 120.0 no
C215 . C214 . H2141 . 120.0 no
C214 . C215 . C216 . 120.4(5) yes
C214 . C215 . H2151 . 119.8 no
C216 . C215 . H2151 . 119.8 no
C211 . C216 . C215 . 120.2(4) yes
C211 . C216 . H2161 . 119.9 no
C215 . C216 . H2161 . 119.9 no
P2 . C221 . C222 . 119.0(3) yes
P2 . C221 . C226 . 122.0(3) yes
C222 . C221 . C226 . 118.8(4) yes
C221 . C222 . C223 . 120.2(4) yes
C221 . C222 . H2221 . 119.9 no
C223 . C222 . H2221 . 119.9 no
C222 . C223 . C224 . 120.2(5) yes
C222 . C223 . H2231 . 119.9 no
C224 . C223 . H2231 . 119.9 no
C223 . C224 . C225 . 120.3(5) yes
C223 . C224 . H2241 . 119.9 no
C225 . C224 . H2241 . 119.9 no
C224 . C225 . C226 . 119.6(5) yes
C224 . C225 . H2251 . 120.2 no
C226 . C225 . H2251 . 120.2 no
C221 . C226 . C225 . 120.9(5) yes
C221 . C226 . H2261 . 119.5 no
C225 . C226 . H2261 . 119.5 no
P2 . C231 . C232 . 119.2(3) yes
P2 . C231 . C236 . 121.9(3) yes
C232 . C231 . C236 . 118.9(4) yes
C231 . C232 . C233 . 120.6(4) yes
C231 . C232 . H2321 . 119.7 no
C233 . C232 . H2321 . 119.7 no
C232 . C233 . C234 . 119.8(4) yes
C232 . C233 . H2331 . 120.1 no
C234 . C233 . H2331 . 120.1 no
C233 . C234 . C235 . 119.9(4) yes
C233 . C234 . H2341 . 120.0 no
C235 . C234 . H2341 . 120.0 no
C234 . C235 . C236 . 120.8(4) yes
C234 . C235 . H2351 . 119.6 no
C236 . C235 . H2351 . 119.6 no
C231 . C236 . C235 . 120.0(4) yes
C231 . C236 . H2361 . 120.0 no
C235 . C236 . H2361 . 120.0 no
N42 . B1 . N32 . 108.3(3) yes
N42 . B1 . N22 . 110.5(4) yes
N32 . B1 . N22 . 110.4(3) yes
N42 . B1 . H1 . 109.2 no
N32 . B1 . H1 . 109.2 no
N22 . B1 . H1 . 109.2 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 . Se1 . 2.4914(4) yes
Pt1 . P1 . 2.3080(10) yes
Pt1 . P2 . 2.3175(9) yes
Pt1 . C51 . 1.992(4) yes
Mo1 . N21 . 2.306(3) yes
Mo1 . N31 . 2.253(3) yes
Mo1 . N41 . 2.233(3) yes
Mo1 . C1 . 1.834(4) yes
Mo1 . C20 . 1.987(5) yes
Mo1 . C30 . 1.999(5) yes
Se1 . C1 . 1.828(4) yes
P1 . C111 . 1.827(4) yes
P1 . C121 . 1.819(4) yes
P1 . C131 . 1.836(4) yes
P2 . C211 . 1.824(4) yes
P2 . C221 . 1.828(4) yes
P2 . C231 . 1.827(4) yes
O20 . C20 . 1.141(6) yes
O30 . C30 . 1.145(6) yes
N21 . N22 . 1.378(5) yes
N21 . C25 . 1.343(5) yes
N22 . C23 . 1.352(5) yes
N22 . B1 . 1.537(6) yes
N31 . N32 . 1.376(5) yes
N31 . C35 . 1.336(5) yes
N32 . C33 . 1.354(5) yes
N32 . B1 . 1.543(6) yes
N41 . N42 . 1.390(4) yes
N41 . C45 . 1.342(5) yes
N42 . C43 . 1.352(5) yes
N42 . B1 . 1.544(6) yes
C23 . C24 . 1.372(6) yes
C23 . C26 . 1.489(6) yes
C24 . C25 . 1.391(6) yes
C24 . H241 . 1.000 no
C25 . C27 . 1.496(6) yes
C26 . H261 . 1.000 no
C26 . H262 . 1.000 no
C26 . H263 . 1.000 no
C27 . H271 . 1.000 no
C27 . H272 . 1.000 no
C27 . H273 . 1.000 no
C33 . C34 . 1.372(7) yes
C33 . C36 . 1.490(7) yes
C34 . C35 . 1.398(7) yes
C34 . H341 . 1.000 no
C35 . C37 . 1.496(6) yes
C36 . H361 . 1.000 no
C36 . H362 . 1.000 no
C36 . H363 . 1.000 no
C37 . H371 . 1.000 no
C37 . H372 . 1.000 no
C37 . H373 . 1.000 no
C43 . C44 . 1.373(6) yes
C43 . C46 . 1.502(6) yes
C44 . C45 . 1.387(6) yes
C44 . H441 . 1.000 no
C45 . C47 . 1.492(6) yes
C46 . H461 . 1.000 no
C46 . H462 . 1.000 no
C46 . H463 . 1.000 no
C47 . H471 . 1.000 no
C47 . H472 . 1.000 no
C47 . H473 . 1.000 no
C51 . C52 . 1.176(5) yes
C52 . C53 . 1.487(6) yes
C53 . C54 . 1.520(7) yes
C53 . C55 . 1.507(7) yes
C53 . C56 . 1.529(7) yes
C53 . C57 . 1.516(9) yes
C53 . C58 . 1.526(9) yes
C53 . C59 . 1.511(9) yes
C54 . H541 . 1.000 no
C54 . H542 . 1.000 no
C54 . H543 . 1.000 no
C55 . H551 . 1.000 no
C55 . H552 . 1.000 no
C55 . H553 . 1.000 no
C56 . H561 . 1.000 no
C56 . H562 . 1.000 no
C56 . H563 . 1.000 no
C57 . H571 . 1.000 no
C57 . H572 . 1.000 no
C57 . H573 . 1.000 no
C58 . H581 . 1.000 no
C58 . H582 . 1.000 no
C58 . H583 . 1.000 no
C59 . H591 . 1.000 no
C59 . H592 . 1.000 no
C59 . H593 . 1.000 no
C111 . C112 . 1.391(6) yes
C111 . C116 . 1.396(6) yes
C112 . C113 . 1.399(6) yes
C112 . H1121 . 1.000 no
C113 . C114 . 1.380(7) yes
C113 . H1131 . 1.000 no
C114 . C115 . 1.372(7) yes
C114 . H1141 . 1.000 no
C115 . C116 . 1.388(6) yes
C115 . H1151 . 1.000 no
C116 . H1161 . 1.000 no
C121 . C122 . 1.378(5) yes
C121 . C126 . 1.387(5) yes
C122 . C123 . 1.387(5) yes
C122 . H1221 . 1.000 no
C123 . C124 . 1.369(6) yes
C123 . H1231 . 1.000 no
C124 . C125 . 1.381(7) yes
C124 . H1241 . 1.000 no
C125 . C126 . 1.381(6) yes
C125 . H1251 . 1.000 no
C126 . H1261 . 1.000 no
C131 . C132 . 1.380(6) yes
C131 . C136 . 1.388(6) yes
C132 . C133 . 1.388(6) yes
C132 . H1321 . 1.000 no
C133 . C134 . 1.366(7) yes
C133 . H1331 . 1.000 no
C134 . C135 . 1.374(7) yes
C134 . H1341 . 1.000 no
C135 . C136 . 1.398(6) yes
C135 . H1351 . 1.000 no
C136 . H1361 . 1.000 no
C211 . C212 . 1.392(6) yes
C211 . C216 . 1.390(6) yes
C212 . C213 . 1.389(6) yes
C212 . H2121 . 1.000 no
C213 . C214 . 1.370(7) yes
C213 . H2131 . 1.000 no
C214 . C215 . 1.380(7) yes
C214 . H2141 . 1.000 no
C215 . C216 . 1.384(6) yes
C215 . H2151 . 1.000 no
C216 . H2161 . 1.000 no
C221 . C222 . 1.391(6) yes
C221 . C226 . 1.395(6) yes
C222 . C223 . 1.392(6) yes
C222 . H2221 . 1.000 no
C223 . C224 . 1.365(8) yes
C223 . H2231 . 1.000 no
C224 . C225 . 1.396(8) yes
C224 . H2241 . 1.000 no
C225 . C226 . 1.372(7) yes
C225 . H2251 . 1.000 no
C226 . H2261 . 1.000 no
C231 . C232 . 1.394(5) yes
C231 . C236 . 1.388(6) yes
C232 . C233 . 1.386(6) yes
C232 . H2321 . 1.000 no
C233 . C234 . 1.378(7) yes
C233 . H2331 . 1.000 no
C234 . C235 . 1.373(7) yes
C234 . H2341 . 1.000 no
C235 . C236 . 1.384(6) yes
C235 . H2351 . 1.000 no
C236 . H2361 . 1.000 no
B1 . H1 . 1.000 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
N22 C57 3.43(2) . 3_545 no
C23 C57 3.33(3) . 3_545 no
C23 C36 3.584(6) . 7_655 no
C24 C57 3.46(3) . 3_545 no
C26 C47 3.470(7) . 7_645 no
C115 C212 3.593(6) . 1_545 no
C234 C234 3.39(1) . 2_676 no
C234 C235 3.580(7) . 2_676 no
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Pt1 Se1 C1 Mo1 . . . . 159.6(8) no
Pt1 P1 C111 C112 . . . . 30.0(4) no
Pt1 P1 C111 C116 . . . . -155.9(3) no
Pt1 P1 C121 C122 . . . . 85.8(3) no
Pt1 P1 C121 C126 . . . . -87.2(4) no
Pt1 P1 C131 C132 . . . . -33.5(4) no
Pt1 P1 C131 C136 . . . . 151.7(3) no
Pt1 P2 C211 C212 . . . . -88.4(3) no
Pt1 P2 C211 C216 . . . . 83.8(4) no
Pt1 P2 C221 C222 . . . . 33.3(4) no
Pt1 P2 C221 C226 . . . . -153.1(3) no
Pt1 P2 C231 C232 . . . . 31.5(3) no
Pt1 P2 C231 C236 . . . . -148.1(3) no
Mo1 N21 N22 C23 . . . . -177.7(3) no
Mo1 N21 N22 B1 . . . . 1.8(5) no
Mo1 N21 C25 C24 . . . . 177.5(3) no
Mo1 N21 C25 C27 . . . . -0.6(6) no
Mo1 N31 N32 C33 . . . . -173.1(2) no
Mo1 N31 N32 B1 . . . . 6.5(4) no
Mo1 N31 C35 C34 . . . . 171.9(3) no
Mo1 N31 C35 C37 . . . . -10.1(6) no
Mo1 N41 N42 C43 . . . . -177.4(3) no
Mo1 N41 N42 B1 . . . . 9.2(5) no
Mo1 N41 C45 C44 . . . . 176.8(3) no
Mo1 N41 C45 C47 . . . . -6.3(6) no
Se1 Pt1 P1 C111 . . . . 26.3(1) no
Se1 Pt1 P1 C121 . . . . -95.6(1) no
Se1 Pt1 P1 C131 . . . . 145.2(1) no
Se1 Pt1 P2 C211 . . . . -16.7(2) no
Se1 Pt1 P2 C221 . . . . 107.9(1) no
Se1 Pt1 P2 C231 . . . . -134.9(1) no
Se1 C1 Mo1 N31 . . . . 114.3(8) no
Se1 C1 Mo1 N41 . . . . -162.2(8) no
Se1 C1 Mo1 C20 . . . . -68.9(8) no
Se1 C1 Mo1 C30 . . . . 18.5(8) no
P1 Pt1 Se1 C1 . . . . 78.7(1) no
P1 C111 C112 C113 . . . . 175.1(3) no
P1 C111 C116 C115 . . . . -175.1(4) no
P1 C121 C122 C123 . . . . -175.6(3) no
P1 C121 C126 C125 . . . . 175.0(4) no
P1 C131 C132 C133 . . . . -175.7(3) no
P1 C131 C136 C135 . . . . 176.5(3) no
P2 Pt1 Se1 C1 . . . . -104.4(1) no
P2 C211 C212 C213 . . . . 174.7(3) no
P2 C211 C216 C215 . . . . -176.0(4) no
P2 C221 C222 C223 . . . . 172.5(3) no
P2 C221 C226 C225 . . . . -173.3(4) no
P2 C231 C232 C233 . . . . -179.5(3) no
P2 C231 C236 C235 . . . . 179.2(3) no
N21 Mo1 N31 N32 . . . . -45.8(3) no
N21 Mo1 N31 C35 . . . . 140.8(4) no
N21 Mo1 N41 N42 . . . . 34.3(3) no
N21 Mo1 N41 C45 . . . . -143.3(4) no
N21 N22 C23 C24 . . . . -0.4(5) no
N21 N22 C23 C26 . . . . 179.2(4) no
N21 N22 B1 N32 . . . . -61.1(5) no
N21 N22 B1 N42 . . . . 58.7(5) no
N21 C25 C24 C23 . . . . -0.7(5) no
N22 N21 Mo1 N31 . . . . 41.4(3) no
N22 N21 Mo1 N41 . . . . -40.1(3) no
N22 N21 Mo1 C20 . . . . -134.5(3) no
N22 N21 Mo1 C30 . . . . 138.9(3) no
N22 N21 C25 C24 . . . . 0.5(4) no
N22 N21 C25 C27 . . . . -177.6(4) no
N22 C23 C24 C25 . . . . 0.7(5) no
N22 B1 N32 N31 . . . . 56.6(5) no
N22 B1 N32 C33 . . . . -123.8(4) no
N22 B1 N42 N41 . . . . -66.1(5) no
N22 B1 N42 C43 . . . . 122.1(5) no
N31 Mo1 N21 C25 . . . . -135.4(4) no
N31 Mo1 N41 N42 . . . . -47.8(3) no
N31 Mo1 N41 C45 . . . . 134.6(4) no
N31 N32 C33 C34 . . . . -0.7(4) no
N31 N32 C33 C36 . . . . -178.7(4) no
N31 N32 B1 N42 . . . . -64.5(4) no
N31 C35 C34 C33 . . . . 1.7(5) no
N32 N31 Mo1 N41 . . . . 39.5(3) no
N32 N31 Mo1 C1 . . . . 142.9(3) no
N32 N31 Mo1 C30 . . . . -136.1(3) no
N32 N31 C35 C34 . . . . -2.1(4) no
N32 N31 C35 C37 . . . . 175.8(3) no
N32 C33 C34 C35 . . . . -0.6(4) no
N32 B1 N22 C23 . . . . 118.3(4) no
N32 B1 N42 N41 . . . . 54.9(5) no
N32 B1 N42 C43 . . . . -116.9(5) no
N41 Mo1 N21 C25 . . . . 143.1(4) no
N41 Mo1 N31 C35 . . . . -133.9(4) no
N41 N42 C43 C44 . . . . -0.2(5) no
N41 N42 C43 C46 . . . . -179.2(4) no
N41 C45 C44 C43 . . . . 0.9(5) no
N42 N41 Mo1 C1 . . . . -147.7(3) no
N42 N41 Mo1 C20 . . . . 126.9(3) no
N42 N41 C45 C44 . . . . -1.0(5) no
N42 N41 C45 C47 . . . . 175.9(4) no
N42 C43 C44 C45 . . . . -0.4(5) no
N42 B1 N22 C23 . . . . -121.9(4) no
N42 B1 N32 C33 . . . . 115.0(4) no
C1 Mo1 N31 C35 . . . . -30.6(4) no
C1 Mo1 N41 C45 . . . . 34.7(4) no
C20 Mo1 N21 C25 . . . . 48.8(4) no
C20 Mo1 N41 C45 . . . . -50.7(4) no
C23 N22 N21 C25 . . . . -0.1(4) no
C23 C24 C25 C27 . . . . 177.2(4) no
C24 C23 N22 B1 . . . . -179.8(4) no
C25 N21 Mo1 C30 . . . . -37.8(4) no
C25 N21 N22 B1 . . . . 179.4(3) no
C25 C24 C23 C26 . . . . -178.8(4) no
C26 C23 N22 B1 . . . . -0.2(7) no
C30 Mo1 N31 C35 . . . . 50.5(4) no
C33 N32 N31 C35 . . . . 1.8(4) no
C33 C34 C35 C37 . . . . -176.1(4) no
C34 C33 N32 B1 . . . . 179.7(4) no
C35 N31 N32 B1 . . . . -178.6(3) no
C35 C34 C33 C36 . . . . 177.2(4) no
C36 C33 N32 B1 . . . . 1.7(6) no
C43 N42 N41 C45 . . . . 0.8(5) no
C43 C44 C45 C47 . . . . -175.7(4) no
C44 C43 N42 B1 . . . . 172.2(4) no
C45 N41 N42 B1 . . . . -172.7(4) no
C45 C44 C43 C46 . . . . 178.5(5) no
C46 C43 N42 B1 . . . . -6.8(7) no
C51 Pt1 P1 C111 . . . . -156.5(2) no
C51 Pt1 P1 C121 . . . . 81.6(2) no
C51 Pt1 P1 C131 . . . . -37.6(2) no
C51 Pt1 P2 C211 . . . . 166.1(2) no
C51 Pt1 P2 C221 . . . . -69.2(2) no
C51 Pt1 P2 C231 . . . . 48.0(2) no
C111 P1 C121 C122 . . . . -44.2(4) no
C111 P1 C121 C126 . . . . 142.8(4) no
C111 P1 C131 C132 . . . . 96.1(3) no
C111 P1 C131 C136 . . . . -78.7(4) no
C111 C112 C113 C114 . . . . -0.5(7) no
C111 C116 C115 C114 . . . . 0.7(7) no
C112 C111 P1 C121 . . . . 153.2(3) no
C112 C111 P1 C131 . . . . -96.5(3) no
C112 C111 C116 C115 . . . . -1.0(7) no
C112 C113 C114 C115 . . . . 0.1(7) no
C113 C112 C111 C116 . . . . 0.9(6) no
C113 C114 C115 C116 . . . . -0.2(8) no
C116 C111 P1 C121 . . . . -32.8(4) no
C116 C111 P1 C131 . . . . 77.6(4) no
C121 P1 C131 C132 . . . . -153.9(3) no
C121 P1 C131 C136 . . . . 31.3(4) no
C121 C122 C123 C124 . . . . 0.4(6) no
C121 C126 C125 C124 . . . . 0.6(8) no
C122 C121 P1 C131 . . . . -149.6(3) no
C122 C121 C126 C125 . . . . 1.9(7) no
C122 C123 C124 C125 . . . . 2.2(7) no
C123 C122 C121 C126 . . . . -2.4(6) no
C123 C124 C125 C126 . . . . -2.6(8) no
C126 C121 P1 C131 . . . . 37.3(4) no
C131 C132 C133 C134 . . . . -0.2(7) no
C131 C136 C135 C134 . . . . -1.6(7) no
C132 C131 C136 C135 . . . . 1.6(6) no
C132 C133 C134 C135 . . . . 0.2(7) no
C133 C132 C131 C136 . . . . -0.7(6) no
C133 C134 C135 C136 . . . . 0.7(7) no
C211 P2 C221 C222 . . . . 162.9(3) no
C211 P2 C221 C226 . . . . -23.5(4) no
C211 P2 C231 C232 . . . . -93.2(3) no
C211 P2 C231 C236 . . . . 87.2(3) no
C211 C212 C213 C214 . . . . 0.4(7) no
C211 C216 C215 C214 . . . . 2.2(8) no
C212 C211 P2 C221 . . . . 141.3(3) no
C212 C211 P2 C231 . . . . 33.2(4) no
C212 C211 C216 C215 . . . . -3.7(7) no
C212 C213 C214 C215 . . . . -2.0(8) no
C213 C212 C211 C216 . . . . 2.4(6) no
C213 C214 C215 C216 . . . . 0.6(8) no
C216 C211 P2 C221 . . . . -46.5(4) no
C216 C211 P2 C231 . . . . -154.6(3) no
C221 P2 C231 C232 . . . . 156.9(3) no
C221 P2 C231 C236 . . . . -22.7(4) no
C221 C222 C223 C224 . . . . 1.1(7) no
C221 C226 C225 C224 . . . . 0.9(8) no
C222 C221 P2 C231 . . . . -88.0(3) no
C222 C221 C226 C225 . . . . 0.3(7) no
C222 C223 C224 C225 . . . . 0.1(8) no
C223 C222 C221 C226 . . . . -1.3(7) no
C223 C224 C225 C226 . . . . -1.1(8) no
C226 C221 P2 C231 . . . . 85.6(4) no
C231 C232 C233 C234 . . . . 0.1(6) no
C231 C236 C235 C234 . . . . 0.4(7) no
C232 C231 C236 C235 . . . . -0.4(6) no
C232 C233 C234 C235 . . . . -0.1(7) no
C233 C232 C231 C236 . . . . 0.2(6) no
C233 C234 C235 C236 . . . . -0.2(7) no
