#------------------------------------------------------------------------------
#$Date: 2020-06-05 12:49:08 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252701 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/64/7126400.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_7126400
loop_
_publ_author_name
'Burt, Liam K.'
'Cordiner, Richard L.'
'Hill, Anthony F.'
'Manzano, Richard A.'
'Wagler, Jörg'
_publ_section_title
;
 The significance of phosphoniocarbynes in halocarbyne cross-coupling
 reactions.
;
_journal_issue                   42
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5673
_journal_page_last               5676
_journal_paper_doi               10.1039/d0cc02070b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety
'C72 H74 B2 Br2 Mo2 N12 O4 P2 Pt2, 2.5(C4 H10 O)'
_chemical_formula_sum            'C82 H99 B2 Br2 Mo2 N12 O6.5 P2 Pt2'
_chemical_formula_weight         2182.17
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-03-06 deposited with the CCDC.	2020-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.1340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.9732(5)
_cell_length_b                   11.6694(2)
_cell_length_c                   29.6570(5)
_cell_measurement_reflns_used    217062
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.546
_cell_volume                     9011.1(3)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        Scalepack
_computing_molecular_graphics    'ORTEP32 for windows (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius Kappa CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            125220
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    4.345
_exptl_absorpt_correction_T_max  0.709
_exptl_absorpt_correction_T_min  0.537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4308
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.160
_refine_diff_density_min         -1.899
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1007
_refine_ls_number_reflns         20512
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0363P)²+58.1295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                16495
_reflns_number_total             20512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0cc02070b3.cif
_cod_data_source_block           5c
_cod_depositor_comments
'Adding full bibliography for 7126395--7126402.cif.'
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C82 H99 B2 Br2 Mo2 N12 O6.50 P2 Pt2'
_cod_database_code               7126400
loop_
_symmetry_equiv_pos_as_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'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.204138(9) 0.032590(18) 0.436063(7) 0.02231(6) Uani 1 1 d . . .
Pt2 Pt 0.265979(9) 0.155887(18) 0.554464(7) 0.02175(6) Uani 1 1 d . . .
Mo1 Mo 0.157472(19) 0.19853(4) 0.325986(16) 0.02008(10) Uani 1 1 d . . .
Mo2 Mo 0.327265(19) -0.01410(4) 0.660344(16) 0.01986(10) Uani 1 1 d . . .
Br1 Br 0.22319(3) 0.22809(5) 0.47161(2) 0.03266(15) Uani 1 1 d . . .
Br2 Br 0.23707(3) -0.03708(5) 0.52087(2) 0.03552(16) Uani 1 1 d . . .
P1 P 0.18495(6) -0.14359(12) 0.40668(5) 0.0213(3) Uani 1 1 d . . .
P2 P 0.29069(6) 0.33123(12) 0.58158(5) 0.0210(3) Uani 1 1 d . . .
O1 O 0.26290(19) 0.3192(4) 0.37107(17) 0.0437(12) Uani 1 1 d . . .
O2 O 0.1149(2) 0.3491(4) 0.39538(15) 0.0407(12) Uani 1 1 d . . .
O3 O 0.22110(19) -0.1392(4) 0.62578(16) 0.0410(12) Uani 1 1 d . . .
O4 O 0.3645(2) -0.1477(4) 0.58311(17) 0.0447(12) Uani 1 1 d . . .
B1 B 0.1051(3) 0.1653(6) 0.2109(2) 0.0231(13) Uani 1 1 d . . .
H1 H 0.0894 0.1528 0.1768 0.028 Uiso 1 1 calc R . .
B2 B 0.3895(3) 0.0081(6) 0.7737(2) 0.0248(14) Uani 1 1 d . . .
H2 H 0.4082 0.0174 0.8073 0.030 Uiso 1 1 calc R . .
N1 N 0.12940(18) 0.3328(4) 0.26674(15) 0.0219(10) Uani 1 1 d . . .
N2 N 0.11197(19) 0.2952(4) 0.22100(16) 0.0230(10) Uani 1 1 d . . .
N3 N 0.08268(19) 0.1222(4) 0.28767(15) 0.0226(10) Uani 1 1 d . . .
N4 N 0.06952(18) 0.1151(4) 0.23937(16) 0.0224(10) Uani 1 1 d . . .
N5 N 0.18668(18) 0.1110(4) 0.27120(16) 0.0221(10) Uani 1 1 d . . .
N6 N 0.15809(19) 0.1075(4) 0.22532(15) 0.0235(10) Uani 1 1 d . . .
N7 N 0.35998(18) -0.1537(4) 0.71637(16) 0.0223(10) Uani 1 1 d . . .
N8 N 0.38155(18) -0.1207(4) 0.76186(16) 0.0227(10) Uani 1 1 d . . .
N9 N 0.40383(18) 0.0617(4) 0.69506(16) 0.0234(10) Uani 1 1 d . . .
N10 N 0.42138(18) 0.0619(4) 0.74253(16) 0.0230(10) Uani 1 1 d . . .
N11 N 0.30432(18) 0.0686(4) 0.71994(15) 0.0206(10) Uani 1 1 d . . .
N12 N 0.33696(18) 0.0683(4) 0.76411(15) 0.0222(10) Uani 1 1 d . . .
C1 C 0.1426(3) 0.5201(5) 0.3082(2) 0.0333(15) Uani 1 1 d . . .
H1A H 0.1140 0.5215 0.3228 0.050 Uiso 1 1 calc R . .
H1B H 0.1501 0.5984 0.3000 0.050 Uiso 1 1 calc R . .
H1C H 0.1730 0.4876 0.3300 0.050 Uiso 1 1 calc R . .
C2 C 0.1282(2) 0.4479(5) 0.2647(2) 0.0247(12) Uani 1 1 d . . .
C3 C 0.1106(2) 0.4843(5) 0.2183(2) 0.0281(13) Uani 1 1 d . . .
H3 H 0.1062 0.5612 0.2075 0.034 Uiso 1 1 calc R . .
C4 C 0.1011(2) 0.3872(5) 0.1916(2) 0.0256(12) Uani 1 1 d . . .
C5 C 0.0836(3) 0.3741(6) 0.1398(2) 0.0344(15) Uani 1 1 d . . .
H5A H 0.0770 0.4498 0.1252 0.052 Uiso 1 1 calc R . .
H5B H 0.0520 0.3284 0.1315 0.052 Uiso 1 1 calc R . .
H5C H 0.1103 0.3353 0.1286 0.052 Uiso 1 1 calc R . .
C6 C 0.0447(3) 0.0678(6) 0.3524(2) 0.0327(14) Uani 1 1 d . . .
H6A H 0.0802 0.0649 0.3718 0.049 Uiso 1 1 calc R . .
H6B H 0.0264 -0.0012 0.3578 0.049 Uiso 1 1 calc R . .
H6C H 0.0276 0.1357 0.3607 0.049 Uiso 1 1 calc R . .
C7 C 0.0446(2) 0.0742(5) 0.3018(2) 0.0252(12) Uani 1 1 d . . .
C8 C 0.0066(2) 0.0349(5) 0.2632(2) 0.0296(13) Uani 1 1 d . . .
H8 H -0.0245 -0.0026 0.2635 0.035 Uiso 1 1 calc R . .
C9 C 0.0238(2) 0.0619(5) 0.2246(2) 0.0271(13) Uani 1 1 d . . .
C10 C -0.0021(3) 0.0397(6) 0.1745(2) 0.0375(16) Uani 1 1 d . . .
H10A H 0.0181 -0.0157 0.1619 0.056 Uiso 1 1 calc R . .
H10B H -0.0049 0.1115 0.1569 0.056 Uiso 1 1 calc R . .
H10C H -0.0365 0.0087 0.1718 0.056 Uiso 1 1 calc R . .
C11 C 0.2739(2) 0.0511(6) 0.3165(2) 0.0337(15) Uani 1 1 d . . .
H11A H 0.2936 0.1228 0.3217 0.051 Uiso 1 1 calc R . .
H11B H 0.2967 -0.0124 0.3138 0.051 Uiso 1 1 calc R . .
H11C H 0.2592 0.0371 0.3429 0.051 Uiso 1 1 calc R . .
C12 C 0.2317(2) 0.0602(5) 0.2725(2) 0.0258(12) Uani 1 1 d . . .
C13 C 0.2325(2) 0.0254(5) 0.2277(2) 0.0294(13) Uani 1 1 d . . .
H13 H 0.2599 -0.0118 0.2189 0.035 Uiso 1 1 calc R . .
C14 C 0.1855(3) 0.0559(5) 0.1985(2) 0.0287(13) Uani 1 1 d . . .
C15 C 0.1651(3) 0.0411(6) 0.1472(2) 0.0401(17) Uani 1 1 d . . .
H15A H 0.1333 -0.0037 0.1407 0.060 Uiso 1 1 calc R . .
H15B H 0.1905 0.0008 0.1347 0.060 Uiso 1 1 calc R . .
H15C H 0.1580 0.1165 0.1323 0.060 Uiso 1 1 calc R . .
C16 C 0.2246(3) 0.2769(5) 0.3536(2) 0.0301(14) Uani 1 1 d . . .
C17 C 0.1299(2) 0.2935(5) 0.3696(2) 0.0274(13) Uani 1 1 d . . .
C18 C 0.1787(2) 0.1032(5) 0.37544(19) 0.0217(11) Uani 1 1 d . . .
C19 C 0.1772(2) -0.1657(5) 0.34423(18) 0.0247(12) Uani 1 1 d . . .
C20 C 0.1309(3) -0.1418(5) 0.3125(2) 0.0302(14) Uani 1 1 d . . .
H20 H 0.1027 -0.1150 0.3232 0.036 Uiso 1 1 calc R . .
C21 C 0.1255(3) -0.1568(5) 0.2650(2) 0.0322(15) Uani 1 1 d . . .
H21 H 0.0935 -0.1415 0.2432 0.039 Uiso 1 1 calc R . .
C22 C 0.1667(3) -0.1939(5) 0.2495(2) 0.0358(16) Uani 1 1 d . . .
H22 H 0.1629 -0.2043 0.2170 0.043 Uiso 1 1 calc R . .
C23 C 0.2134(3) -0.2160(5) 0.2809(2) 0.0329(15) Uani 1 1 d . . .
H23 H 0.2418 -0.2403 0.2700 0.039 Uiso 1 1 calc R . .
C24 C 0.2186(2) -0.2027(5) 0.32841(19) 0.0263(13) Uani 1 1 d . . .
H24 H 0.2505 -0.2190 0.3501 0.032 Uiso 1 1 calc R . .
C25 C 0.1256(2) -0.1944(5) 0.4179(2) 0.0267(13) Uani 1 1 d . . .
C26 C 0.0992(3) -0.2896(6) 0.3946(2) 0.0346(15) Uani 1 1 d . . .
H26 H 0.1115 -0.3267 0.3712 0.042 Uiso 1 1 calc R . .
C27 C 0.0559(3) -0.3300(7) 0.4053(3) 0.049(2) Uani 1 1 d . . .
H27 H 0.0393 -0.3966 0.3900 0.058 Uiso 1 1 calc R . .
C28 C 0.0361(3) -0.2747(8) 0.4379(2) 0.0481(19) Uani 1 1 d . . .
H28 H 0.0057 -0.3021 0.4448 0.058 Uiso 1 1 calc R . .
C29 C 0.0611(3) -0.1790(6) 0.4604(2) 0.0383(16) Uani 1 1 d . . .
H29 H 0.0476 -0.1402 0.4828 0.046 Uiso 1 1 calc R . .
C30 C 0.1059(2) -0.1388(5) 0.4508(2) 0.0293(13) Uani 1 1 d . . .
H30 H 0.1229 -0.0735 0.4668 0.035 Uiso 1 1 calc R . .
C31 C 0.2341(2) -0.2481(5) 0.43242(19) 0.0269(13) Uani 1 1 d . . .
C32 C 0.2224(3) -0.3653(5) 0.4311(2) 0.0292(13) Uani 1 1 d . . .
H32 H 0.1879 -0.3899 0.4195 0.035 Uiso 1 1 calc R . .
C33 C 0.2612(3) -0.4456(6) 0.4465(2) 0.0403(18) Uani 1 1 d . . .
H33 H 0.2531 -0.5250 0.4450 0.048 Uiso 1 1 calc R . .
C34 C 0.3112(3) -0.4101(7) 0.4640(2) 0.0453(19) Uani 1 1 d . . .
H34 H 0.3376 -0.4653 0.4745 0.054 Uiso 1 1 calc R . .
C35 C 0.3233(3) -0.2943(7) 0.4664(2) 0.0454(18) Uani 1 1 d . . .
H35 H 0.3577 -0.2698 0.4790 0.055 Uiso 1 1 calc R . .
C36 C 0.2843(3) -0.2143(6) 0.4502(2) 0.0358(15) Uani 1 1 d . . .
H36 H 0.2926 -0.1351 0.4515 0.043 Uiso 1 1 calc R . .
C37 C 0.3418(3) -0.3353(5) 0.6719(2) 0.0340(15) Uani 1 1 d . . .
H37A H 0.3083 -0.3048 0.6546 0.051 Uiso 1 1 calc R . .
H37B H 0.3381 -0.4161 0.6794 0.051 Uiso 1 1 calc R . .
H37C H 0.3662 -0.3284 0.6528 0.051 Uiso 1 1 calc R . .
C38 C 0.3611(2) -0.2686(5) 0.7163(2) 0.0253(12) Uani 1 1 d . . .
C39 C 0.3829(2) -0.3087(5) 0.7611(2) 0.0292(13) Uani 1 1 d . . .
H39 H 0.3882 -0.3866 0.7705 0.035 Uiso 1 1 calc R . .
C40 C 0.3953(2) -0.2132(5) 0.7896(2) 0.0286(13) Uani 1 1 d . . .
C41 C 0.4181(3) -0.2059(6) 0.8413(2) 0.0443(18) Uani 1 1 d . . .
H41A H 0.4494 -0.1593 0.8477 0.066 Uiso 1 1 calc R . .
H41B H 0.4266 -0.2831 0.8540 0.066 Uiso 1 1 calc R . .
H41C H 0.3933 -0.1706 0.8560 0.066 Uiso 1 1 calc R . .
C42 C 0.4347(3) 0.1203(6) 0.6267(2) 0.0338(15) Uani 1 1 d . . .
H42A H 0.4465 0.0493 0.6152 0.051 Uiso 1 1 calc R . .
H42B H 0.4554 0.1847 0.6207 0.051 Uiso 1 1 calc R . .
H42C H 0.3985 0.1333 0.6105 0.051 Uiso 1 1 calc R . .
C43 C 0.4402(2) 0.1103(5) 0.6779(2) 0.0254(12) Uani 1 1 d . . .
C44 C 0.4812(2) 0.1446(5) 0.7152(2) 0.0283(13) Uani 1 1 d . . .
H44 H 0.5119 0.1820 0.7132 0.034 Uiso 1 1 calc R . .
C45 C 0.4681(2) 0.1130(5) 0.7552(2) 0.0283(13) Uani 1 1 d . . .
C46 C 0.4987(3) 0.1267(6) 0.8048(2) 0.0385(16) Uani 1 1 d . . .
H46A H 0.4794 0.1738 0.8217 0.058 Uiso 1 1 calc R . .
H46B H 0.5314 0.1641 0.8056 0.058 Uiso 1 1 calc R . .
H46C H 0.5053 0.0512 0.8196 0.058 Uiso 1 1 calc R . .
C47 C 0.2165(2) 0.1369(6) 0.6819(2) 0.0307(14) Uani 1 1 d . . .
H47A H 0.2284 0.1503 0.6538 0.046 Uiso 1 1 calc R . .
H47B H 0.1960 0.2024 0.6871 0.046 Uiso 1 1 calc R . .
H47C H 0.1954 0.0673 0.6777 0.046 Uiso 1 1 calc R . .
C48 C 0.2617(2) 0.1224(5) 0.7230(2) 0.0236(12) Uani 1 1 d . . .
C49 C 0.2665(2) 0.1570(5) 0.7691(2) 0.0274(13) Uani 1 1 d . . .
H49 H 0.2419 0.1972 0.7808 0.033 Uiso 1 1 calc R . .
C50 C 0.3143(2) 0.1208(5) 0.79382(19) 0.0247(12) Uani 1 1 d . . .
C51 C 0.3394(3) 0.1324(6) 0.8451(2) 0.0376(16) Uani 1 1 d . . .
H51A H 0.3488 0.0563 0.8587 0.056 Uiso 1 1 calc R . .
H51B H 0.3155 0.1689 0.8606 0.056 Uiso 1 1 calc R . .
H51C H 0.3704 0.1796 0.8497 0.056 Uiso 1 1 calc R . .
C52 C 0.2604(2) -0.0939(5) 0.6388(2) 0.0275(13) Uani 1 1 d . . .
C53 C 0.3518(3) -0.0995(5) 0.6124(2) 0.0296(13) Uani 1 1 d . . .
C54 C 0.2995(2) 0.0841(5) 0.6129(2) 0.0245(12) Uani 1 1 d . . .
C55 C 0.3091(2) 0.3528(5) 0.64425(19) 0.0244(12) Uani 1 1 d . . .
C56 C 0.2731(2) 0.3890(5) 0.6676(2) 0.0268(13) Uani 1 1 d . . .
H56 H 0.2391 0.4074 0.6504 0.032 Uiso 1 1 calc R . .
C57 C 0.2868(3) 0.3981(5) 0.7158(2) 0.0301(14) Uani 1 1 d . . .
H57 H 0.2621 0.4214 0.7315 0.036 Uiso 1 1 calc R . .
C58 C 0.3367(3) 0.3735(5) 0.7412(2) 0.0332(15) Uani 1 1 d . . .
H58 H 0.3461 0.3811 0.7743 0.040 Uiso 1 1 calc R . .
C59 C 0.3726(3) 0.3381(5) 0.7186(2) 0.0312(14) Uani 1 1 d . . .
H59 H 0.4066 0.3204 0.7360 0.037 Uiso 1 1 calc R . .
C60 C 0.3589(2) 0.3283(5) 0.66997(19) 0.0246(12) Uani 1 1 d . . .
H60 H 0.3838 0.3048 0.6544 0.029 Uiso 1 1 calc R . .
C61 C 0.3463(2) 0.3769(5) 0.5618(2) 0.0249(12) Uani 1 1 d . . .
C62 C 0.3761(3) 0.4723(6) 0.5812(2) 0.0367(16) Uani 1 1 d . . .
H62 H 0.3677 0.5144 0.6056 0.044 Uiso 1 1 calc R . .
C63 C 0.4176(3) 0.5055(7) 0.5650(3) 0.050(2) Uani 1 1 d . . .
H63 H 0.4363 0.5726 0.5772 0.060 Uiso 1 1 calc R . .
C64 C 0.4318(3) 0.4426(7) 0.5317(3) 0.050(2) Uani 1 1 d . . .
H64 H 0.4612 0.4640 0.5217 0.060 Uiso 1 1 calc R . .
C65 C 0.4035(3) 0.3485(7) 0.5126(3) 0.051(2) Uani 1 1 d . . .
H65 H 0.4131 0.3056 0.4890 0.061 Uiso 1 1 calc R . .
C66 C 0.3611(3) 0.3158(6) 0.5275(2) 0.0360(15) Uani 1 1 d . . .
H66 H 0.3419 0.2504 0.5140 0.043 Uiso 1 1 calc R . .
C67 C 0.2403(2) 0.4373(5) 0.56093(19) 0.0255(13) Uani 1 1 d . . .
C68 C 0.1892(3) 0.4022(6) 0.5499(2) 0.0388(16) Uani 1 1 d . . .
H68 H 0.1813 0.3233 0.5518 0.047 Uiso 1 1 calc R . .
C69 C 0.1499(3) 0.4809(8) 0.5362(3) 0.054(2) Uani 1 1 d . . .
H69 H 0.1152 0.4560 0.5295 0.064 Uiso 1 1 calc R . .
C70 C 0.1605(4) 0.5944(7) 0.5323(2) 0.052(2) Uani 1 1 d . . .
H70 H 0.1333 0.6477 0.5220 0.063 Uiso 1 1 calc R . .
C71 C 0.2110(4) 0.6317(6) 0.5432(2) 0.047(2) Uani 1 1 d . . .
H71 H 0.2185 0.7107 0.5411 0.057 Uiso 1 1 calc R . .
C72 C 0.2505(3) 0.5532(5) 0.5573(2) 0.0328(15) Uani 1 1 d . . .
H72 H 0.2851 0.5789 0.5645 0.039 Uiso 1 1 calc R . .
C73A C 0.5490(5) 0.7364(12) 0.6085(5) 0.0564(13) Uani 0.64 1 d PD A 1
H73A H 0.5827 0.7724 0.6205 0.085 Uiso 0.64 1 calc PR A 1
H73B H 0.5379 0.7456 0.5745 0.085 Uiso 0.64 1 calc PR A 1
H73C H 0.5514 0.6546 0.6163 0.085 Uiso 0.64 1 calc PR A 1
C74A C 0.5106(5) 0.7926(13) 0.6302(5) 0.0564(13) Uani 0.64 1 d PD A 1
H74A H 0.5100 0.8764 0.6249 0.068 Uiso 0.64 1 calc PR A 1
H74B H 0.4757 0.7620 0.6161 0.068 Uiso 0.64 1 calc PR A 1
O5A O 0.5255(6) 0.7688(17) 0.6790(4) 0.0564(13) Uani 0.64 1 d PD A 1
C75A C 0.4914(5) 0.8191(15) 0.7028(4) 0.0564(13) Uani 0.64 1 d PD A 1
H75A H 0.4576 0.7806 0.6930 0.068 Uiso 0.64 1 calc PR A 1
H75B H 0.4864 0.9011 0.6942 0.068 Uiso 0.64 1 calc PR A 1
C76A C 0.5124(6) 0.8084(15) 0.7549(4) 0.0564(13) Uani 0.64 1 d PD A 1
H76A H 0.5180 0.7274 0.7634 0.085 Uiso 0.64 1 calc PR A 1
H76B H 0.4879 0.8412 0.7706 0.085 Uiso 0.64 1 calc PR A 1
H76C H 0.5451 0.8498 0.7647 0.085 Uiso 0.64 1 calc PR A 1
C73B C 0.5712(8) 0.703(2) 0.6175(9) 0.0564(13) Uani 0.36 1 d PD B 2
H73D H 0.5970 0.7522 0.6091 0.085 Uiso 0.36 1 d PR B 2
H73E H 0.5566 0.6506 0.5917 0.085 Uiso 0.36 1 d PR B 2
H73F H 0.5873 0.6594 0.6457 0.085 Uiso 0.36 1 d PR B 2
C74B C 0.5284(9) 0.776(2) 0.6264(8) 0.0564(13) Uani 0.36 1 d PD B 2
H74C H 0.5326 0.8569 0.6184 0.068 Uiso 0.36 1 calc PR B 2
H74D H 0.4946 0.7482 0.6076 0.068 Uiso 0.36 1 calc PR B 2
O5B O 0.5322(11) 0.764(3) 0.6750(8) 0.0564(13) Uani 0.36 1 d PD B 2
C75B C 0.4936(10) 0.828(3) 0.6887(8) 0.0564(13) Uani 0.36 1 d PD B 2
H75C H 0.4592 0.7984 0.6723 0.068 Uiso 0.36 1 calc PR B 2
H75D H 0.4956 0.9094 0.6803 0.068 Uiso 0.36 1 calc PR B 2
C76B C 0.5022(11) 0.816(3) 0.7408(7) 0.0564(13) Uani 0.36 1 d PD B 2
H76D H 0.4975 0.7352 0.7483 0.085 Uiso 0.36 1 d PR B 2
H76E H 0.4774 0.8633 0.7511 0.085 Uiso 0.36 1 d PR B 2
H76F H 0.5371 0.8399 0.7567 0.085 Uiso 0.36 1 d PR B 2
C77 C 0.0891(5) 0.1248(14) 0.5329(5) 0.0876(18) Uani 0.80 1 d P . .
H77A H 0.0905 0.1803 0.5580 0.131 Uiso 0.80 1 d PR . .
H77B H 0.1222 0.0853 0.5382 0.131 Uiso 0.80 1 d PR . .
H77C H 0.0620 0.0686 0.5325 0.131 Uiso 0.80 1 d PR . .
C78 C 0.0739(6) 0.1888(14) 0.4875(5) 0.0876(18) Uani 0.80 1 d P . .
H78A H 0.1044 0.2280 0.4822 0.105 Uiso 0.80 1 calc PR . .
H78B H 0.0614 0.1337 0.4616 0.105 Uiso 0.80 1 calc PR . .
O6 O 0.0370(4) 0.2670(9) 0.4870(3) 0.0876(18) Uani 0.80 1 d P . .
C79 C 0.0171(6) 0.3239(14) 0.4435(5) 0.0876(18) Uani 0.80 1 d P . .
H79A H 0.0035 0.2657 0.4192 0.105 Uiso 0.80 1 calc PR . .
H79B H 0.0456 0.3642 0.4349 0.105 Uiso 0.80 1 calc PR . .
C80 C -0.0242(5) 0.4080(14) 0.4437(5) 0.0876(18) Uani 0.80 1 d P . .
H80A H -0.0261 0.4611 0.4177 0.131 Uiso 0.80 1 d PR . .
H80B H -0.0166 0.4508 0.4731 0.131 Uiso 0.80 1 d PR . .
H80C H -0.0571 0.3682 0.4392 0.131 Uiso 0.80 1 d PR . .
C81A C 0.3534(5) 0.0812(11) 0.4388(4) 0.0586(16) Uani 0.40 1 d PD C 3
H81A H 0.3766 0.1290 0.4263 0.088 Uiso 0.40 1 d PR C 3
H81B H 0.3261 0.1291 0.4452 0.088 Uiso 0.40 1 d PR C 3
H81C H 0.3380 0.0222 0.4159 0.088 Uiso 0.40 1 d PR C 3
C82A C 0.3831(7) 0.024(2) 0.4829(6) 0.0586(16) Uani 0.40 1 d PD C 3
H82A H 0.4042 0.0804 0.5044 0.070 Uiso 0.40 1 calc PR C 3
H82B H 0.3593 -0.0130 0.4990 0.070 Uiso 0.40 1 calc PR C 3
O7A O 0.4153(5) -0.0611(12) 0.4700(5) 0.0586(16) Uani 0.40 1 d PD C 3
C83A C 0.4482(8) -0.1188(17) 0.5092(6) 0.0586(16) Uani 0.40 1 d PD C 3
H83A H 0.4280 -0.1505 0.5297 0.070 Uiso 0.40 1 calc PR C 3
H83B H 0.4741 -0.0651 0.5276 0.070 Uiso 0.40 1 calc PR C 3
C84A C 0.4739(8) -0.2134(18) 0.4892(7) 0.0586(16) Uani 0.40 1 d PD C 3
H84A H 0.4475 -0.2565 0.4666 0.088 Uiso 0.40 1 d PR C 3
H84B H 0.4918 -0.2647 0.5144 0.088 Uiso 0.40 1 d PR C 3
H84C H 0.4985 -0.1813 0.4736 0.088 Uiso 0.40 1 d PR C 3
C81B C 0.3534(5) 0.0812(11) 0.4388(4) 0.0586(16) Uani 0.30 1 d PD D 4
H81D H 0.3629 0.0902 0.4100 0.088 Uiso 0.30 1 d PR D 4
H81E H 0.3476 0.1688 0.4485 0.088 Uiso 0.30 1 d PR D 4
H81F H 0.3195 0.0484 0.4342 0.088 Uiso 0.30 1 d PR D 4
C82B C 0.3926(6) 0.026(3) 0.4781(8) 0.0586(16) Uani 0.30 1 d PD D 4
H82C H 0.3886 0.0512 0.5088 0.070 Uiso 0.30 1 calc PR D 4
H82D H 0.3897 -0.0590 0.4763 0.070 Uiso 0.30 1 calc PR D 4
O7B O 0.4408(6) 0.0626(17) 0.4714(6) 0.0586(16) Uani 0.30 1 d PD . 4
C83B C 0.4818(7) 0.015(2) 0.5072(8) 0.0586(16) Uani 0.30 1 d PD . 4
H83C H 0.4756(18) -0.012(3) 0.4748(15) 0.070 Uiso 0.30 1 d PD E 4
H83D H 0.474(2) 0.097(3) 0.5072(15) 0.070 Uiso 0.30 1 d PD F 4
C84B C 0.5314(8) 0.057(2) 0.4990(9) 0.0586(16) Uani 0.30 1 d PD . 4
H84D H 0.564(3) 0.023(6) 0.521(2) 0.088 Uiso 0.30 1 d PD G 4
H84E H 0.537(4) 0.143(3) 0.502(3) 0.088 Uiso 0.30 1 d PD H 4
H84F H 0.536(3) 0.040(9) 0.4665(15) 0.088 Uiso 0.30 1 d PD I 4
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Mo Mo -1.6832 0.6857 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 Pt1 P1 92.27(16) . . ?
C18 Pt1 Br1 89.27(16) . . ?
P1 Pt1 Br1 177.34(4) . . ?
C18 Pt1 Br2 173.03(16) . . ?
P1 Pt1 Br2 94.36(4) . . ?
Br1 Pt1 Br2 84.025(19) . . ?
C54 Pt2 P2 92.79(17) . . ?
C54 Pt2 Br2 89.49(17) . . ?
P2 Pt2 Br2 177.69(4) . . ?
C54 Pt2 Br1 172.85(17) . . ?
P2 Pt2 Br1 93.51(4) . . ?
Br2 Pt2 Br1 84.197(19) . . ?
C18 Mo1 C17 84.8(2) . . ?
C18 Mo1 C16 83.6(2) . . ?
C17 Mo1 C16 86.0(3) . . ?
C18 Mo1 N3 102.7(2) . . ?
C17 Mo1 N3 96.5(2) . . ?
C16 Mo1 N3 173.4(2) . . ?
C18 Mo1 N5 102.2(2) . . ?
C17 Mo1 N5 172.9(2) . . ?
C16 Mo1 N5 93.1(2) . . ?
N3 Mo1 N5 83.69(17) . . ?
C18 Mo1 N1 175.3(2) . . ?
C17 Mo1 N1 90.7(2) . . ?
C16 Mo1 N1 94.7(2) . . ?
N3 Mo1 N1 79.13(17) . . ?
N5 Mo1 N1 82.29(16) . . ?
C54 Mo2 C52 83.7(2) . . ?
C54 Mo2 C53 84.8(2) . . ?
C52 Mo2 C53 88.8(3) . . ?
C54 Mo2 N9 104.6(2) . . ?
C52 Mo2 N9 171.1(2) . . ?
C53 Mo2 N9 95.0(2) . . ?
C54 Mo2 N11 101.3(2) . . ?
C52 Mo2 N11 92.3(2) . . ?
C53 Mo2 N11 173.9(2) . . ?
N9 Mo2 N11 83.02(17) . . ?
C54 Mo2 N7 174.7(2) . . ?
C52 Mo2 N7 92.5(2) . . ?
C53 Mo2 N7 91.4(2) . . ?
N9 Mo2 N7 79.39(17) . . ?
N11 Mo2 N7 82.50(17) . . ?
Pt1 Br1 Pt2 95.47(2) . . ?
Pt2 Br2 Pt1 95.57(2) . . ?
C31 P1 C25 106.5(3) . . ?
C31 P1 C19 102.1(3) . . ?
C25 P1 C19 105.4(3) . . ?
C31 P1 Pt1 112.6(2) . . ?
C25 P1 Pt1 110.7(2) . . ?
C19 P1 Pt1 118.5(2) . . ?
C55 P2 C67 103.4(3) . . ?
C55 P2 C61 105.1(3) . . ?
C67 P2 C61 107.3(3) . . ?
C55 P2 Pt2 118.17(19) . . ?
C67 P2 Pt2 112.0(2) . . ?
C61 P2 Pt2 110.1(2) . . ?
N6 B1 N2 108.8(5) . . ?
N6 B1 N4 110.3(5) . . ?
N2 B1 N4 108.9(5) . . ?
N6 B1 H1 109.6 . . ?
N2 B1 H1 109.6 . . ?
N4 B1 H1 109.6 . . ?
N12 B2 N8 109.6(5) . . ?
N12 B2 N10 109.4(5) . . ?
N8 B2 N10 108.9(5) . . ?
N12 B2 H2 109.6 . . ?
N8 B2 H2 109.6 . . ?
N10 B2 H2 109.6 . . ?
C2 N1 N2 105.9(5) . . ?
C2 N1 Mo1 134.8(4) . . ?
N2 N1 Mo1 119.1(3) . . ?
C4 N2 N1 109.7(5) . . ?
C4 N2 B1 130.7(5) . . ?
N1 N2 B1 119.5(4) . . ?
C7 N3 N4 106.9(5) . . ?
C7 N3 Mo1 132.7(4) . . ?
N4 N3 Mo1 120.3(4) . . ?
C9 N4 N3 109.3(5) . . ?
C9 N4 B1 129.9(5) . . ?
N3 N4 B1 120.8(5) . . ?
C12 N5 N6 106.5(5) . . ?
C12 N5 Mo1 132.1(4) . . ?
N6 N5 Mo1 121.3(3) . . ?
C14 N6 N5 110.0(5) . . ?
C14 N6 B1 129.8(5) . . ?
N5 N6 B1 120.1(4) . . ?
C38 N7 N8 106.1(5) . . ?
C38 N7 Mo2 134.6(4) . . ?
N8 N7 Mo2 119.2(3) . . ?
C40 N8 N7 110.7(5) . . ?
C40 N8 B2 129.8(5) . . ?
N7 N8 B2 119.5(4) . . ?
C43 N9 N10 107.4(5) . . ?
C43 N9 Mo2 132.1(4) . . ?
N10 N9 Mo2 120.4(4) . . ?
C45 N10 N9 109.5(5) . . ?
C45 N10 B2 129.3(5) . . ?
N9 N10 B2 121.2(5) . . ?
C48 N11 N12 106.6(4) . . ?
C48 N11 Mo2 132.7(4) . . ?
N12 N11 Mo2 120.7(3) . . ?
C50 N12 N11 109.6(5) . . ?
C50 N12 B2 129.9(5) . . ?
N11 N12 B2 120.4(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 110.1(5) . . ?
N1 C2 C1 121.6(5) . . ?
C3 C2 C1 128.2(5) . . ?
C4 C3 C2 106.4(5) . . ?
C4 C3 H3 126.8 . . ?
C2 C3 H3 126.8 . . ?
N2 C4 C3 107.7(5) . . ?
N2 C4 C5 122.3(6) . . ?
C3 C4 C5 130.0(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 109.9(5) . . ?
N3 C7 C6 122.4(5) . . ?
C8 C7 C6 127.7(6) . . ?
C9 C8 C7 105.8(5) . . ?
C9 C8 H8 127.1 . . ?
C7 C8 H8 127.1 . . ?
N4 C9 C8 108.1(5) . . ?
N4 C9 C10 123.7(6) . . ?
C8 C9 C10 128.1(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 C13 109.9(5) . . ?
N5 C12 C11 122.2(5) . . ?
C13 C12 C11 127.8(6) . . ?
C14 C13 C12 106.3(5) . . ?
C14 C13 H13 126.8 . . ?
C12 C13 H13 126.8 . . ?
N6 C14 C13 107.3(5) . . ?
N6 C14 C15 122.5(6) . . ?
C13 C14 C15 130.1(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C16 Mo1 177.1(5) . . ?
O2 C17 Mo1 178.7(6) . . ?
Mo1 C18 Pt1 167.3(3) . . ?
C20 C19 C24 119.7(5) . . ?
C20 C19 P1 120.4(5) . . ?
C24 C19 P1 119.8(4) . . ?
C19 C20 C21 120.2(6) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 119.9(6) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.4(6) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 119.7(6) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C19 120.0(6) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C30 C25 C26 118.5(6) . . ?
C30 C25 P1 119.6(5) . . ?
C26 C25 P1 121.9(5) . . ?
C27 C26 C25 121.0(6) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 120.6(7) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C29 119.1(7) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C28 C29 C30 120.9(7) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C25 C30 C29 119.9(6) . . ?
C25 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C36 C31 C32 118.7(6) . . ?
C36 C31 P1 120.4(5) . . ?
C32 C31 P1 120.6(5) . . ?
C33 C32 C31 120.3(7) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 120.0(7) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.4(7) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 119.3(7) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C31 C36 C35 121.2(7) . . ?
C31 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N7 C38 C39 109.8(5) . . ?
N7 C38 C37 121.2(5) . . ?
C39 C38 C37 129.0(5) . . ?
C40 C39 C38 106.7(5) . . ?
C40 C39 H39 126.6 . . ?
C38 C39 H39 126.6 . . ?
N8 C40 C39 106.7(5) . . ?
N8 C40 C41 123.6(6) . . ?
C39 C40 C41 129.7(6) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N9 C43 C44 109.0(5) . . ?
N9 C43 C42 122.0(6) . . ?
C44 C43 C42 128.9(6) . . ?
C45 C44 C43 106.0(5) . . ?
C45 C44 H44 127.0 . . ?
C43 C44 H44 127.0 . . ?
N10 C45 C44 108.0(5) . . ?
N10 C45 C46 123.6(6) . . ?
C44 C45 C46 128.3(6) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N11 C48 C49 109.9(5) . . ?
N11 C48 C47 122.1(5) . . ?
C49 C48 C47 127.9(6) . . ?
C50 C49 C48 105.6(5) . . ?
C50 C49 H49 127.2 . . ?
C48 C49 H49 127.2 . . ?
N12 C50 C49 108.3(5) . . ?
N12 C50 C51 122.8(5) . . ?
C49 C50 C51 128.9(6) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O3 C52 Mo2 178.9(6) . . ?
O4 C53 Mo2 177.4(6) . . ?
Mo2 C54 Pt2 166.7(3) . . ?
C60 C55 C56 119.1(5) . . ?
C60 C55 P2 120.1(5) . . ?
C56 C55 P2 120.7(5) . . ?
C57 C56 C55 120.1(6) . . ?
C57 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C56 C57 C58 120.4(6) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
C59 C58 C57 120.0(6) . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C60 119.9(6) . . ?
C58 C59 H59 120.1 . . ?
C60 C59 H59 120.1 . . ?
C55 C60 C59 120.4(6) . . ?
C55 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C66 C61 C62 117.6(6) . . ?
C66 C61 P2 120.3(5) . . ?
C62 C61 P2 122.0(5) . . ?
C63 C62 C61 120.6(7) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C64 C63 C62 120.4(7) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C63 C64 C65 120.0(7) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 C66 120.3(8) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C61 C66 C65 121.0(7) . . ?
C61 C66 H66 119.5 . . ?
C65 C66 H66 119.5 . . ?
C72 C67 C68 118.2(6) . . ?
C72 C67 P2 122.7(5) . . ?
C68 C67 P2 119.0(5) . . ?
C69 C68 C67 120.7(7) . . ?
C69 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C70 C69 C68 120.5(8) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C69 C70 C71 120.0(7) . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C72 C71 C70 119.7(7) . . ?
C72 C71 H71 120.2 . . ?
C70 C71 H71 120.2 . . ?
C71 C72 C67 120.9(7) . . ?
C71 C72 H72 119.6 . . ?
C67 C72 H72 119.6 . . ?
O5A C74A C73A 107.8(10) . . ?
O5A C74A H74A 110.1 . . ?
C73A C74A H74A 110.1 . . ?
O5A C74A H74B 110.1 . . ?
C73A C74A H74B 110.1 . . ?
H74A C74A H74B 108.5 . . ?
C75A O5A C74A 112.0(9) . . ?
O5A C75A C76A 110.8(10) . . ?
O5A C75A H75A 109.5 . . ?
C76A C75A H75A 109.5 . . ?
O5A C75A H75B 109.5 . . ?
C76A C75A H75B 109.5 . . ?
H75A C75A H75B 108.1 . . ?
C74B C73B H73D 110.2 . . ?
C74B C73B H73E 108.7 . . ?
H73D C73B H73E 109.5 . . ?
C74B C73B H73F 109.5 . . ?
H73D C73B H73F 109.5 . . ?
H73E C73B H73F 109.5 . . ?
O5B C74B C73B 105.4(15) . . ?
O5B C74B H74C 110.7 . . ?
C73B C74B H74C 110.7 . . ?
O5B C74B H74D 110.7 . . ?
C73B C74B H74D 110.7 . . ?
H74C C74B H74D 108.8 . . ?
C75B O5B C74B 111.9(15) . . ?
O5B C75B C76B 108.4(15) . . ?
O5B C75B H75C 110.0 . . ?
C76B C75B H75C 110.0 . . ?
O5B C75B H75D 110.0 . . ?
C76B C75B H75D 110.0 . . ?
H75C C75B H75D 108.4 . . ?
C75B C76B H76D 109.2 . . ?
C75B C76B H76E 109.5 . . ?
H76D C76B H76E 109.5 . . ?
C75B C76B H76F 109.7 . . ?
H76D C76B H76F 109.5 . . ?
H76E C76B H76F 109.5 . . ?
C78 C77 H77A 107.4 . . ?
C78 C77 H77B 113.8 . . ?
H77A C77 H77B 109.5 . . ?
C78 C77 H77C 107.1 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O6 C78 C77 112.0(11) . . ?
O6 C78 H78A 109.2 . . ?
C77 C78 H78A 109.2 . . ?
O6 C78 H78B 109.2 . . ?
C77 C78 H78B 109.2 . . ?
H78A C78 H78B 107.9 . . ?
C78 O6 C79 115.3(10) . . ?
O6 C79 C80 114.3(11) . . ?
O6 C79 H79A 108.7 . . ?
C80 C79 H79A 108.7 . . ?
O6 C79 H79B 108.7 . . ?
C80 C79 H79B 108.7 . . ?
H79A C79 H79B 107.6 . . ?
C79 C80 H80A 107.5 . . ?
C79 C80 H80B 110.9 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.9 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82A C81A H81A 109.6 . . ?
C82A C81A H81B 110.1 . . ?
H81A C81A H81B 109.5 . . ?
C82A C81A H81C 108.7 . . ?
H81A C81A H81C 109.5 . . ?
H81B C81A H81C 109.5 . . ?
O7A C82A C81A 107.4(14) . . ?
O7A C82A H82A 110.2 . . ?
C81A C82A H82A 110.2 . . ?
O7A C82A H82B 110.2 . . ?
C81A C82A H82B 110.2 . . ?
H82A C82A H82B 108.5 . . ?
C82A O7A C83A 113.4(13) . . ?
O7A C83A C84A 106.1(14) . . ?
O7A C83A H83A 110.5 . . ?
C84A C83A H83A 110.5 . . ?
O7A C83A H83B 110.5 . . ?
C84A C83A H83B 110.5 . . ?
H83A C83A H83B 108.7 . . ?
C83A C84A H84A 108.7 . . ?
C83A C84A H84B 109.6 . . ?
H84A C84A H84B 109.5 . . ?
C83A C84A H84C 110.1 . . ?
H84A C84A H84C 109.5 . . ?
H84B C84A H84C 109.5 . . ?
O7B C82B H82C 111.0 . . ?
O7B C82B H82D 111.0 . . ?
H82C C82B H82D 109.0 . . ?
C83B O7B C82B 109.3(15) . . ?
C82B O7B H83C 117(3) . . ?
C82B O7B H83D 117(3) . . ?
H83C O7B H83D 78(2) . . ?
O7B C83B C84B 107.4(16) . . ?
O7B C83B H83C 60(2) . . ?
C84B C83B H83C 83(3) . . ?
O7B C83B H83D 60(2) . . ?
C84B C83B H83D 83(3) . . ?
H83C C83B H83D 109(4) . . ?
C83B C84B H84D 115(5) . . ?
C83B C84B H84E 115(5) . . ?
H84D C84B H84E 103(6) . . ?
C83B C84B H84F 115(5) . . ?
H84D C84B H84F 103(6) . . ?
H84E C84B H84F 103(6) . . ?
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 C18 1.934(6) . ?
Pt1 P1 2.2402(14) . ?
Pt1 Br1 2.5095(6) . ?
Pt1 Br2 2.5708(6) . ?
Pt2 C54 1.926(6) . ?
Pt2 P2 2.2356(14) . ?
Pt2 Br2 2.5031(6) . ?
Pt2 Br1 2.5687(6) . ?
Mo1 C18 1.810(6) . ?
Mo1 C17 1.987(6) . ?
Mo1 C16 2.003(7) . ?
Mo1 N3 2.227(5) . ?
Mo1 N5 2.230(5) . ?
Mo1 N1 2.328(5) . ?
Mo2 C54 1.817(6) . ?
Mo2 C52 1.981(6) . ?
Mo2 C53 1.987(6) . ?
Mo2 N9 2.235(5) . ?
Mo2 N11 2.238(5) . ?
Mo2 N7 2.330(5) . ?
P1 C31 1.816(6) . ?
P1 C25 1.816(6) . ?
P1 C19 1.827(6) . ?
P2 C55 1.812(6) . ?
P2 C67 1.823(6) . ?
P2 C61 1.826(6) . ?
O1 C16 1.140(8) . ?
O2 C17 1.155(7) . ?
O3 C52 1.158(7) . ?
O4 C53 1.159(7) . ?
B1 N6 1.536(8) . ?
B1 N2 1.547(8) . ?
B1 N4 1.550(8) . ?
B1 H1 1.0000 . ?
B2 N12 1.540(8) . ?
B2 N8 1.546(8) . ?
B2 N10 1.550(8) . ?
B2 H2 1.0000 . ?
N1 C2 1.345(7) . ?
N1 N2 1.386(6) . ?
N2 C4 1.366(7) . ?
N3 C7 1.330(8) . ?
N3 N4 1.385(6) . ?
N4 C9 1.348(8) . ?
N5 C12 1.343(7) . ?
N5 N6 1.378(6) . ?
N6 C14 1.359(7) . ?
N7 C38 1.342(7) . ?
N7 N8 1.377(6) . ?
N8 C40 1.348(7) . ?
N9 C43 1.343(7) . ?
N9 N10 1.363(6) . ?
N10 C45 1.356(7) . ?
N11 C48 1.335(7) . ?
N11 N12 1.374(6) . ?
N12 C50 1.345(7) . ?
C1 C2 1.503(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.400(8) . ?
C3 C4 1.368(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.494(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.501(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.400(8) . ?
C8 C9 1.380(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.490(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.496(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.395(9) . ?
C13 C14 1.383(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.487(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C19 C20 1.382(8) . ?
C19 C24 1.389(9) . ?
C20 C21 1.389(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.391(8) . ?
C25 C26 1.399(9) . ?
C26 C27 1.372(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(9) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.378(9) . ?
C31 C32 1.401(9) . ?
C32 C33 1.389(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(10) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.499(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.387(8) . ?
C39 C40 1.386(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.498(9) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.492(8) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.403(8) . ?
C44 C45 1.375(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.495(9) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.492(8) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.397(8) . ?
C49 C50 1.372(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.502(8) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C55 C60 1.390(8) . ?
C55 C56 1.398(8) . ?
C56 C57 1.382(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.390(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.378(10) . ?
C58 H58 0.9500 . ?
C59 C60 1.396(8) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.384(9) . ?
C61 C62 1.407(9) . ?
C62 C63 1.381(10) . ?
C62 H62 0.9500 . ?
C63 C64 1.364(12) . ?
C63 H63 0.9500 . ?
C64 C65 1.372(12) . ?
C64 H64 0.9500 . ?
C65 C66 1.384(10) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.391(9) . ?
C67 C68 1.391(9) . ?
C68 C69 1.381(10) . ?
C68 H68 0.9500 . ?
C69 C70 1.366(12) . ?
C69 H69 0.9500 . ?
C70 C71 1.385(12) . ?
C70 H70 0.9500 . ?
C71 C72 1.384(10) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73A C74A 1.508(10) . ?
C73A H73A 0.9800 . ?
C73A H73B 0.9800 . ?
C73A H73C 0.9800 . ?
C74A O5A 1.423(7) . ?
C74A H74A 0.9900 . ?
C74A H74B 0.9900 . ?
O5A C75A 1.423(7) . ?
C75A C76A 1.508(10) . ?
C75A H75A 0.9900 . ?
C75A H75B 0.9900 . ?
C76A H76A 0.9800 . ?
C76A H76B 0.9800 . ?
C76A H76C 0.9800 . ?
C73B C74B 1.508(10) . ?
C73B H73D 0.9800 . ?
C73B H73E 0.9800 . ?
C73B H73F 0.9800 . ?
C74B O5B 1.423(7) . ?
C74B H74C 0.9900 . ?
C74B H74D 0.9900 . ?
O5B C75B 1.423(7) . ?
C75B C76B 1.508(10) . ?
C75B H75C 0.9900 . ?
C75B H75D 0.9900 . ?
C76B H76D 0.9800 . ?
C76B H76E 0.9800 . ?
C76B H76F 0.9800 . ?
C77 C78 1.500(19) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 O6 1.348(15) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
O6 C79 1.424(16) . ?
C79 C80 1.485(18) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81A C82A 1.504(14) . ?
C81A H81A 0.9800 . ?
C81A H81B 0.9800 . ?
C81A H81C 0.9800 . ?
C81A H81D 0.9599 . ?
C82A O7A 1.433(15) . ?
C82A H82A 0.9900 . ?
C82A H82B 0.9900 . ?
O7A C83A 1.433(15) . ?
C83A C84A 1.504(14) . ?
C83A H83A 0.9900 . ?
C83A H83B 0.9900 . ?
C84A H84A 0.9800 . ?
C84A H84B 0.9800 . ?
C84A H84C 0.9801 . ?
C82B O7B 1.433(15) . ?
C82B H82C 0.9900 . ?
C82B H82D 0.9900 . ?
O7B C83B 1.433(15) . ?
C83B C84B 1.504(14) . ?
C83B H83C 0.98(2) . ?
C83B H83D 0.98(2) . ?
C84B H84D 1.02(4) . ?
C84B H84E 1.02(4) . ?
C84B H84F 1.02(4) . ?
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
C18 Pt1 Br1 Pt2 -175.45(17) . . . . ?
Br2 Pt1 Br1 Pt2 6.43(3) . . . . ?
P2 Pt2 Br1 Pt1 173.15(4) . . . . ?
Br2 Pt2 Br1 Pt1 -6.61(3) . . . . ?
C54 Pt2 Br2 Pt1 -170.19(18) . . . . ?
Br1 Pt2 Br2 Pt1 6.45(3) . . . . ?
P1 Pt1 Br2 Pt2 175.52(4) . . . . ?
Br1 Pt1 Br2 Pt2 -6.61(3) . . . . ?
C18 Pt1 P1 C31 139.8(3) . . . . ?
Br2 Pt1 P1 C31 -42.3(2) . . . . ?
C18 Pt1 P1 C25 -101.1(3) . . . . ?
Br2 Pt1 P1 C25 76.8(2) . . . . ?
C18 Pt1 P1 C19 20.9(3) . . . . ?
Br2 Pt1 P1 C19 -161.3(2) . . . . ?
C54 Pt2 P2 C55 -20.4(3) . . . . ?
Br1 Pt2 P2 C55 163.0(2) . . . . ?
C54 Pt2 P2 C67 -140.4(3) . . . . ?
Br1 Pt2 P2 C67 43.0(2) . . . . ?
C54 Pt2 P2 C61 100.3(3) . . . . ?
Br1 Pt2 P2 C61 -76.27(19) . . . . ?
C17 Mo1 N1 C2 39.8(6) . . . . ?
C16 Mo1 N1 C2 -46.3(6) . . . . ?
N3 Mo1 N1 C2 136.2(6) . . . . ?
N5 Mo1 N1 C2 -138.8(6) . . . . ?
C17 Mo1 N1 N2 -145.3(4) . . . . ?
C16 Mo1 N1 N2 128.6(4) . . . . ?
N3 Mo1 N1 N2 -48.8(4) . . . . ?
N5 Mo1 N1 N2 36.2(4) . . . . ?
C2 N1 N2 C4 0.8(6) . . . . ?
Mo1 N1 N2 C4 -175.5(4) . . . . ?
C2 N1 N2 B1 -176.1(5) . . . . ?
Mo1 N1 N2 B1 7.6(6) . . . . ?
N6 B1 N2 C4 118.5(6) . . . . ?
N4 B1 N2 C4 -121.3(6) . . . . ?
N6 B1 N2 N1 -65.3(6) . . . . ?
N4 B1 N2 N1 54.9(6) . . . . ?
C18 Mo1 N3 C7 39.0(6) . . . . ?
C17 Mo1 N3 C7 -47.1(6) . . . . ?
N5 Mo1 N3 C7 140.1(5) . . . . ?
N1 Mo1 N3 C7 -136.5(5) . . . . ?
C18 Mo1 N3 N4 -138.6(4) . . . . ?
C17 Mo1 N3 N4 135.4(4) . . . . ?
N5 Mo1 N3 N4 -37.4(4) . . . . ?
N1 Mo1 N3 N4 45.9(4) . . . . ?
C7 N3 N4 C9 -0.5(6) . . . . ?
Mo1 N3 N4 C9 177.6(4) . . . . ?
C7 N3 N4 B1 178.8(5) . . . . ?
Mo1 N3 N4 B1 -3.0(6) . . . . ?
N6 B1 N4 C9 -121.1(6) . . . . ?
N2 B1 N4 C9 119.6(6) . . . . ?
N6 B1 N4 N3 59.6(6) . . . . ?
N2 B1 N4 N3 -59.7(6) . . . . ?
C18 Mo1 N5 C12 -43.3(6) . . . . ?
C16 Mo1 N5 C12 40.8(5) . . . . ?
N3 Mo1 N5 C12 -145.0(5) . . . . ?
N1 Mo1 N5 C12 135.2(5) . . . . ?
C18 Mo1 N5 N6 141.0(4) . . . . ?
C16 Mo1 N5 N6 -134.9(4) . . . . ?
N3 Mo1 N5 N6 39.3(4) . . . . ?
N1 Mo1 N5 N6 -40.6(4) . . . . ?
C12 N5 N6 C14 -0.5(6) . . . . ?
Mo1 N5 N6 C14 176.2(4) . . . . ?
C12 N5 N6 B1 -176.3(5) . . . . ?
Mo1 N5 N6 B1 0.4(7) . . . . ?
N2 B1 N6 C14 -113.1(6) . . . . ?
N4 B1 N6 C14 127.5(6) . . . . ?
N2 B1 N6 N5 61.7(6) . . . . ?
N4 B1 N6 N5 -57.7(7) . . . . ?
C52 Mo2 N7 C38 47.3(6) . . . . ?
C53 Mo2 N7 C38 -41.6(6) . . . . ?
N9 Mo2 N7 C38 -136.4(6) . . . . ?
N11 Mo2 N7 C38 139.3(6) . . . . ?
C52 Mo2 N7 N8 -128.4(4) . . . . ?
C53 Mo2 N7 N8 142.8(4) . . . . ?
N9 Mo2 N7 N8 47.9(4) . . . . ?
N11 Mo2 N7 N8 -36.3(4) . . . . ?
C38 N7 N8 C40 -0.7(6) . . . . ?
Mo2 N7 N8 C40 176.1(4) . . . . ?
C38 N7 N8 B2 176.0(5) . . . . ?
Mo2 N7 N8 B2 -7.2(6) . . . . ?
N12 B2 N8 C40 -119.5(6) . . . . ?
N10 B2 N8 C40 120.9(6) . . . . ?
N12 B2 N8 N7 64.6(6) . . . . ?
N10 B2 N8 N7 -55.0(6) . . . . ?
C54 Mo2 N9 C43 -41.9(6) . . . . ?
C53 Mo2 N9 C43 44.0(5) . . . . ?
N11 Mo2 N9 C43 -141.8(5) . . . . ?
N7 Mo2 N9 C43 134.5(5) . . . . ?
C54 Mo2 N9 N10 139.3(4) . . . . ?
C53 Mo2 N9 N10 -134.8(4) . . . . ?
N11 Mo2 N9 N10 39.4(4) . . . . ?
N7 Mo2 N9 N10 -44.2(4) . . . . ?
C43 N9 N10 C45 1.5(6) . . . . ?
Mo2 N9 N10 C45 -179.5(4) . . . . ?
C43 N9 N10 B2 -178.0(5) . . . . ?
Mo2 N9 N10 B2 1.0(7) . . . . ?
N12 B2 N10 C45 121.7(6) . . . . ?
N8 B2 N10 C45 -118.5(6) . . . . ?
N12 B2 N10 N9 -58.9(7) . . . . ?
N8 B2 N10 N9 60.9(7) . . . . ?
C54 Mo2 N11 C48 38.3(6) . . . . ?
C52 Mo2 N11 C48 -45.7(5) . . . . ?
N9 Mo2 N11 C48 141.9(5) . . . . ?
N7 Mo2 N11 C48 -138.0(5) . . . . ?
C54 Mo2 N11 N12 -142.8(4) . . . . ?
C52 Mo2 N11 N12 133.2(4) . . . . ?
N9 Mo2 N11 N12 -39.2(4) . . . . ?
N7 Mo2 N11 N12 40.9(4) . . . . ?
C48 N11 N12 C50 0.4(6) . . . . ?
Mo2 N11 N12 C50 -178.8(4) . . . . ?
C48 N11 N12 B2 177.5(5) . . . . ?
Mo2 N11 N12 B2 -1.7(7) . . . . ?
N8 B2 N12 C50 116.0(6) . . . . ?
N10 B2 N12 C50 -124.6(6) . . . . ?
N8 B2 N12 N11 -60.5(7) . . . . ?
N10 B2 N12 N11 58.9(6) . . . . ?
N2 N1 C2 C3 -0.4(7) . . . . ?
Mo1 N1 C2 C3 175.1(4) . . . . ?
N2 N1 C2 C1 177.5(5) . . . . ?
Mo1 N1 C2 C1 -7.1(9) . . . . ?
N1 C2 C3 C4 -0.2(7) . . . . ?
C1 C2 C3 C4 -177.9(6) . . . . ?
N1 N2 C4 C3 -1.0(7) . . . . ?
B1 N2 C4 C3 175.5(6) . . . . ?
N1 N2 C4 C5 177.3(5) . . . . ?
B1 N2 C4 C5 -6.2(10) . . . . ?
C2 C3 C4 N2 0.7(7) . . . . ?
C2 C3 C4 C5 -177.4(6) . . . . ?
N4 N3 C7 C8 0.4(6) . . . . ?
Mo1 N3 C7 C8 -177.4(4) . . . . ?
N4 N3 C7 C6 -178.8(5) . . . . ?
Mo1 N3 C7 C6 3.4(9) . . . . ?
N3 C7 C8 C9 -0.1(7) . . . . ?
C6 C7 C8 C9 179.0(6) . . . . ?
N3 N4 C9 C8 0.5(6) . . . . ?
B1 N4 C9 C8 -178.8(5) . . . . ?
N3 N4 C9 C10 180.0(5) . . . . ?
B1 N4 C9 C10 0.7(9) . . . . ?
C7 C8 C9 N4 -0.3(7) . . . . ?
C7 C8 C9 C10 -179.7(6) . . . . ?
N6 N5 C12 C13 0.7(6) . . . . ?
Mo1 N5 C12 C13 -175.5(4) . . . . ?
N6 N5 C12 C11 177.9(5) . . . . ?
Mo1 N5 C12 C11 1.7(9) . . . . ?
N5 C12 C13 C14 -0.7(7) . . . . ?
C11 C12 C13 C14 -177.6(6) . . . . ?
N5 N6 C14 C13 0.1(7) . . . . ?
B1 N6 C14 C13 175.3(6) . . . . ?
N5 N6 C14 C15 -179.0(6) . . . . ?
B1 N6 C14 C15 -3.8(10) . . . . ?
C12 C13 C14 N6 0.3(7) . . . . ?
C12 C13 C14 C15 179.3(7) . . . . ?
C17 Mo1 C18 Pt1 -36.5(16) . . . . ?
C16 Mo1 C18 Pt1 50.1(16) . . . . ?
N3 Mo1 C18 Pt1 -131.9(15) . . . . ?
N5 Mo1 C18 Pt1 141.9(15) . . . . ?
P1 Pt1 C18 Mo1 173.4(16) . . . . ?
Br1 Pt1 C18 Mo1 -4.4(16) . . . . ?
C31 P1 C19 C20 152.3(5) . . . . ?
C25 P1 C19 C20 41.1(6) . . . . ?
Pt1 P1 C19 C20 -83.5(5) . . . . ?
C31 P1 C19 C24 -30.1(5) . . . . ?
C25 P1 C19 C24 -141.3(5) . . . . ?
Pt1 P1 C19 C24 94.2(5) . . . . ?
C24 C19 C20 C21 1.2(9) . . . . ?
P1 C19 C20 C21 178.9(5) . . . . ?
C19 C20 C21 C22 -1.0(9) . . . . ?
C20 C21 C22 C23 -0.2(9) . . . . ?
C21 C22 C23 C24 1.1(9) . . . . ?
C22 C23 C24 C19 -1.0(9) . . . . ?
C20 C19 C24 C23 -0.2(9) . . . . ?
P1 C19 C24 C23 -177.9(5) . . . . ?
C31 P1 C25 C30 107.4(5) . . . . ?
C19 P1 C25 C30 -144.7(5) . . . . ?
Pt1 P1 C25 C30 -15.3(5) . . . . ?
C31 P1 C25 C26 -71.8(6) . . . . ?
C19 P1 C25 C26 36.2(6) . . . . ?
Pt1 P1 C25 C26 165.5(5) . . . . ?
C30 C25 C26 C27 -2.4(10) . . . . ?
P1 C25 C26 C27 176.7(6) . . . . ?
C25 C26 C27 C28 2.6(12) . . . . ?
C26 C27 C28 C29 -1.1(12) . . . . ?
C27 C28 C29 C30 -0.5(11) . . . . ?
C26 C25 C30 C29 0.8(9) . . . . ?
P1 C25 C30 C29 -178.4(5) . . . . ?
C28 C29 C30 C25 0.7(10) . . . . ?
C25 P1 C31 C36 -148.5(5) . . . . ?
C19 P1 C31 C36 101.2(5) . . . . ?
Pt1 P1 C31 C36 -26.9(6) . . . . ?
C25 P1 C31 C32 36.8(6) . . . . ?
C19 P1 C31 C32 -73.5(5) . . . . ?
Pt1 P1 C31 C32 158.4(4) . . . . ?
C36 C31 C32 C33 -1.4(9) . . . . ?
P1 C31 C32 C33 173.4(5) . . . . ?
C31 C32 C33 C34 1.2(9) . . . . ?
C32 C33 C34 C35 0.1(10) . . . . ?
C33 C34 C35 C36 -1.1(11) . . . . ?
C32 C31 C36 C35 0.5(10) . . . . ?
P1 C31 C36 C35 -174.4(5) . . . . ?
C34 C35 C36 C31 0.8(11) . . . . ?
N8 N7 C38 C39 0.3(7) . . . . ?
Mo2 N7 C38 C39 -175.8(4) . . . . ?
N8 N7 C38 C37 -178.5(5) . . . . ?
Mo2 N7 C38 C37 5.5(9) . . . . ?
N7 C38 C39 C40 0.1(7) . . . . ?
C37 C38 C39 C40 178.8(6) . . . . ?
N7 N8 C40 C39 0.7(7) . . . . ?
B2 N8 C40 C39 -175.4(6) . . . . ?
N7 N8 C40 C41 -177.7(6) . . . . ?
B2 N8 C40 C41 6.1(10) . . . . ?
C38 C39 C40 N8 -0.5(7) . . . . ?
C38 C39 C40 C41 177.8(7) . . . . ?
N10 N9 C43 C44 -1.4(6) . . . . ?
Mo2 N9 C43 C44 179.7(4) . . . . ?
N10 N9 C43 C42 177.5(5) . . . . ?
Mo2 N9 C43 C42 -1.3(9) . . . . ?
N9 C43 C44 C45 0.8(7) . . . . ?
C42 C43 C44 C45 -178.0(6) . . . . ?
N9 N10 C45 C44 -1.0(7) . . . . ?
B2 N10 C45 C44 178.4(5) . . . . ?
N9 N10 C45 C46 -179.4(6) . . . . ?
B2 N10 C45 C46 0.1(10) . . . . ?
C43 C44 C45 N10 0.1(7) . . . . ?
C43 C44 C45 C46 178.4(6) . . . . ?
N12 N11 C48 C49 0.0(6) . . . . ?
Mo2 N11 C48 C49 179.0(4) . . . . ?
N12 N11 C48 C47 -178.4(5) . . . . ?
Mo2 N11 C48 C47 0.6(9) . . . . ?
N11 C48 C49 C50 -0.3(7) . . . . ?
C47 C48 C49 C50 177.9(6) . . . . ?
N11 N12 C50 C49 -0.6(7) . . . . ?
B2 N12 C50 C49 -177.4(6) . . . . ?
N11 N12 C50 C51 178.6(5) . . . . ?
B2 N12 C50 C51 1.8(10) . . . . ?
C48 C49 C50 N12 0.6(7) . . . . ?
C48 C49 C50 C51 -178.5(6) . . . . ?
C52 Mo2 C54 Pt2 -48.5(15) . . . . ?
C53 Mo2 C54 Pt2 40.9(15) . . . . ?
N9 Mo2 C54 Pt2 134.8(15) . . . . ?
N11 Mo2 C54 Pt2 -139.6(15) . . . . ?
P2 Pt2 C54 Mo2 -171.4(15) . . . . ?
Br2 Pt2 C54 Mo2 8.2(15) . . . . ?
C67 P2 C55 C60 -151.1(5) . . . . ?
C61 P2 C55 C60 -38.7(5) . . . . ?
Pt2 P2 C55 C60 84.6(5) . . . . ?
C67 P2 C55 C56 31.8(5) . . . . ?
C61 P2 C55 C56 144.2(5) . . . . ?
Pt2 P2 C55 C56 -92.5(5) . . . . ?
C60 C55 C56 C57 -1.2(9) . . . . ?
P2 C55 C56 C57 175.9(5) . . . . ?
C55 C56 C57 C58 1.2(9) . . . . ?
C56 C57 C58 C59 -1.0(9) . . . . ?
C57 C58 C59 C60 0.8(9) . . . . ?
C56 C55 C60 C59 1.0(9) . . . . ?
P2 C55 C60 C59 -176.1(5) . . . . ?
C58 C59 C60 C55 -0.8(9) . . . . ?
C55 P2 C61 C66 140.1(5) . . . . ?
C67 P2 C61 C66 -110.3(5) . . . . ?
Pt2 P2 C61 C66 11.8(5) . . . . ?
C55 P2 C61 C62 -38.4(6) . . . . ?
C67 P2 C61 C62 71.2(5) . . . . ?
Pt2 P2 C61 C62 -166.7(5) . . . . ?
C66 C61 C62 C63 2.3(10) . . . . ?
P2 C61 C62 C63 -179.2(5) . . . . ?
C61 C62 C63 C64 -3.4(11) . . . . ?
C62 C63 C64 C65 2.7(12) . . . . ?
C63 C64 C65 C66 -1.1(12) . . . . ?
C62 C61 C66 C65 -0.7(10) . . . . ?
P2 C61 C66 C65 -179.2(5) . . . . ?
C64 C65 C66 C61 0.0(11) . . . . ?
C55 P2 C67 C72 76.9(5) . . . . ?
C61 P2 C67 C72 -33.9(6) . . . . ?
Pt2 P2 C67 C72 -154.9(4) . . . . ?
C55 P2 C67 C68 -100.8(5) . . . . ?
C61 P2 C67 C68 148.4(5) . . . . ?
Pt2 P2 C67 C68 27.5(5) . . . . ?
C72 C67 C68 C69 -0.8(10) . . . . ?
P2 C67 C68 C69 177.0(6) . . . . ?
C67 C68 C69 C70 1.5(11) . . . . ?
C68 C69 C70 C71 -1.7(11) . . . . ?
C69 C70 C71 C72 1.3(11) . . . . ?
C70 C71 C72 C67 -0.6(10) . . . . ?
C68 C67 C72 C71 0.3(9) . . . . ?
P2 C67 C72 C71 -177.3(5) . . . . ?
C73A C74A O5A C75A 179.8(15) . . . . ?
C74A O5A C75A C76A -171.1(16) . . . . ?
C73B C74B O5B C75B -180(3) . . . . ?
C74B O5B C75B C76B -177(3) . . . . ?
C77 C78 O6 C79 -174.4(13) . . . . ?
C78 O6 C79 C80 178.9(13) . . . . ?
C81A C82A O7A C83A 176.6(18) . . . . ?
C82A O7A C83A C84A 173.0(19) . . . . ?
C82B O7B C83B C84B -179(3) . . . . ?
