#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:01:37 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179737 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/33/7003387.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_7003387
loop_
_publ_author_name
'Jones, Cameron'
'Mills, David P.'
'Rose, Richard P.'
'Stasch, Andreas'
_publ_section_title
;
 Synthesis and structural characterisation of group 10 metal(ii) gallyl
 complexes: analogies with platinum diboration catalysts?
;
_journal_issue                   33
_journal_name_full               'Dalton Transactions'
_journal_page_first              4395
_journal_page_last               4408
_journal_paper_doi               10.1039/b715895e
_journal_year                    2008
_chemical_formula_sum            'C71 H110 Ga2 N4 P2 Pt'
_chemical_formula_weight         1416.10
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.38(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.658(4)
_cell_length_b                   14.530(3)
_cell_length_c                   25.189(5)
_cell_measurement_temperature    150(2)
_cell_volume                     6937(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            29111
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    2.871
_exptl_absorpt_correction_T_max  0.658
_exptl_absorpt_correction_T_min  0.533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2936
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.616
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         15109
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0239P)²+9.8572P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                11826
_reflns_number_total             15109
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715895e.txt
_cod_data_source_block           compound5
_cod_original_cell_volume        6937(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7003387
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.258126(7) 0.073068(10) 0.779845(6) 0.01675(5) Uani 1 1 d . . .
Ga1 Ga 0.20380(2) -0.05930(3) 0.812823(17) 0.01823(10) Uani 1 1 d . . .
Ga2 Ga 0.31206(2) 0.20604(3) 0.748791(17) 0.01941(10) Uani 1 1 d . . .
P1 P 0.29989(5) -0.02437(8) 0.72399(5) 0.0256(2) Uani 1 1 d . . .
P2 P 0.21333(5) 0.16711(7) 0.83554(4) 0.0203(2) Uani 1 1 d . . .
N1 N 0.14738(17) -0.1631(2) 0.78150(13) 0.0221(7) Uani 1 1 d . . .
N2 N 0.20401(17) -0.1086(2) 0.88291(13) 0.0214(7) Uani 1 1 d . . .
N3 N 0.37798(17) 0.2995(2) 0.78207(13) 0.0228(7) Uani 1 1 d . . .
N4 N 0.29732(18) 0.2730(2) 0.68219(13) 0.0286(8) Uani 1 1 d . . .
C1 C 0.1361(2) -0.2176(3) 0.82434(17) 0.0257(9) Uani 1 1 d . . .
H1 H 0.1089 -0.2724 0.8168 0.031 Uiso 1 1 calc R . .
C2 C 0.1647(2) -0.1901(3) 0.87596(17) 0.0240(9) Uani 1 1 d . . .
H2 H 0.1587 -0.2242 0.9066 0.029 Uiso 1 1 calc R . .
C3 C 0.1133(2) -0.1925(3) 0.72701(17) 0.0229(9) Uani 1 1 d . . .
C4 C 0.1342(2) -0.2759(3) 0.70760(18) 0.0285(10) Uani 1 1 d . . .
C5 C 0.0960(2) -0.3073(3) 0.65568(19) 0.0353(11) Uani 1 1 d . . .
H5 H 0.1081 -0.3647 0.6426 0.042 Uiso 1 1 calc R . .
C6 C 0.0413(2) -0.2568(3) 0.62314(19) 0.0373(12) Uani 1 1 d . . .
H6 H 0.0155 -0.2796 0.5883 0.045 Uiso 1 1 calc R . .
C7 C 0.0242(2) -0.1724(3) 0.64170(18) 0.0323(10) Uani 1 1 d . . .
H7 H -0.0116 -0.1360 0.6183 0.039 Uiso 1 1 calc R . .
C8 C 0.0582(2) -0.1397(3) 0.69372(17) 0.0265(9) Uani 1 1 d . . .
C9 C 0.1974(2) -0.3321(3) 0.73924(19) 0.0323(10) Uani 1 1 d . . .
H9 H 0.2240 -0.2938 0.7710 0.039 Uiso 1 1 calc R . .
C10 C 0.1758(3) -0.4216(3) 0.7628(2) 0.0435(12) Uani 1 1 d . . .
H10A H 0.1488 -0.4068 0.7893 0.065 Uiso 1 1 calc R . .
H10B H 0.2181 -0.4563 0.7814 0.065 Uiso 1 1 calc R . .
H10C H 0.1466 -0.4587 0.7328 0.065 Uiso 1 1 calc R . .
C11 C 0.2477(2) -0.3543(4) 0.7036(2) 0.0481(13) Uani 1 1 d . . .
H11A H 0.2247 -0.3971 0.6742 0.072 Uiso 1 1 calc R . .
H11B H 0.2908 -0.3825 0.7265 0.072 Uiso 1 1 calc R . .
H11C H 0.2597 -0.2974 0.6872 0.072 Uiso 1 1 calc R . .
C12 C 0.0364(2) -0.0486(3) 0.71401(17) 0.0265(10) Uani 1 1 d . . .
H12 H 0.0807 -0.0141 0.7314 0.032 Uiso 1 1 calc R . .
C13 C -0.0022(2) -0.0645(3) 0.75917(18) 0.0327(10) Uani 1 1 d . . .
H13A H -0.0478 -0.0941 0.7430 0.049 Uiso 1 1 calc R . .
H13B H -0.0098 -0.0053 0.7753 0.049 Uiso 1 1 calc R . .
H13C H 0.0265 -0.1044 0.7879 0.049 Uiso 1 1 calc R . .
C14 C -0.0079(2) 0.0127(3) 0.66890(19) 0.0357(11) Uani 1 1 d . . .
H14A H -0.0537 -0.0167 0.6529 0.053 Uiso 1 1 calc R . .
H14B H 0.0167 0.0219 0.6402 0.053 Uiso 1 1 calc R . .
H14C H -0.0154 0.0724 0.6846 0.053 Uiso 1 1 calc R . .
C15 C 0.2319(2) -0.0764(3) 0.93794(16) 0.0240(9) Uani 1 1 d . . .
C16 C 0.1862(2) -0.0465(3) 0.96937(18) 0.0278(10) Uani 1 1 d . . .
C17 C 0.2158(3) -0.0167(4) 1.02288(19) 0.0429(12) Uani 1 1 d . . .
H17 H 0.1856 0.0027 1.0446 0.051 Uiso 1 1 calc R . .
C18 C 0.2877(3) -0.0144(4) 1.0455(2) 0.0518(14) Uani 1 1 d . . .
H18 H 0.3067 0.0067 1.0821 0.062 Uiso 1 1 calc R . .
C19 C 0.3319(3) -0.0430(3) 1.01440(19) 0.0421(12) Uani 1 1 d . . .
H19 H 0.3814 -0.0415 1.0301 0.050 Uiso 1 1 calc R . .
C20 C 0.3057(2) -0.0741(3) 0.96054(18) 0.0284(10) Uani 1 1 d . . .
C21 C 0.1067(2) -0.0444(3) 0.94692(19) 0.0329(10) Uani 1 1 d . . .
H21 H 0.0951 -0.0573 0.9065 0.039 Uiso 1 1 calc R . .
C22 C 0.0713(2) -0.1182(3) 0.9735(2) 0.0424(12) Uani 1 1 d . . .
H22A H 0.0839 -0.1087 1.0135 0.064 Uiso 1 1 calc R . .
H22B H 0.0874 -0.1791 0.9654 0.064 Uiso 1 1 calc R . .
H22C H 0.0200 -0.1140 0.9588 0.064 Uiso 1 1 calc R . .
C23 C 0.0756(3) 0.0491(3) 0.9548(2) 0.0471(13) Uani 1 1 d . . .
H23A H 0.0781 0.0580 0.9939 0.071 Uiso 1 1 calc R . .
H23B H 0.0262 0.0517 0.9331 0.071 Uiso 1 1 calc R . .
H23C H 0.1025 0.0977 0.9426 0.071 Uiso 1 1 calc R . .
C24 C 0.3555(2) -0.1081(3) 0.92781(18) 0.0273(10) Uani 1 1 d . . .
H24 H 0.3389 -0.0814 0.8900 0.033 Uiso 1 1 calc R . .
C25 C 0.4322(2) -0.0774(3) 0.95129(19) 0.0390(12) Uani 1 1 d . . .
H25A H 0.4337 -0.0106 0.9569 0.059 Uiso 1 1 calc R . .
H25B H 0.4597 -0.0936 0.9254 0.059 Uiso 1 1 calc R . .
H25C H 0.4522 -0.1084 0.9866 0.059 Uiso 1 1 calc R . .
C26 C 0.3522(2) -0.2132(3) 0.9216(2) 0.0400(12) Uani 1 1 d . . .
H26A H 0.3668 -0.2418 0.9581 0.060 Uiso 1 1 calc R . .
H26B H 0.3840 -0.2330 0.8997 0.060 Uiso 1 1 calc R . .
H26C H 0.3039 -0.2319 0.9031 0.060 Uiso 1 1 calc R . .
C27 C 0.3803(2) 0.3661(3) 0.74235(18) 0.0338(11) Uani 1 1 d . . .
H27 H 0.4099 0.4187 0.7510 0.041 Uiso 1 1 calc R . .
C28 C 0.3389(2) 0.3519(3) 0.69196(18) 0.0373(11) Uani 1 1 d . . .
H28 H 0.3378 0.3948 0.6632 0.045 Uiso 1 1 calc R . .
C29 C 0.4252(2) 0.3097(3) 0.83544(16) 0.0242(9) Uani 1 1 d . . .
C30 C 0.4777(2) 0.2415(3) 0.85525(17) 0.0269(9) Uani 1 1 d . . .
C31 C 0.5228(2) 0.2510(3) 0.90774(19) 0.0380(12) Uani 1 1 d . . .
H31 H 0.5568 0.2044 0.9217 0.046 Uiso 1 1 calc R . .
C32 C 0.5193(3) 0.3267(4) 0.9400(2) 0.0452(13) Uani 1 1 d . . .
H32 H 0.5514 0.3328 0.9754 0.054 Uiso 1 1 calc R . .
C33 C 0.4694(2) 0.3932(3) 0.92070(19) 0.0385(12) Uani 1 1 d . . .
H33 H 0.4673 0.4450 0.9432 0.046 Uiso 1 1 calc R . .
C34 C 0.4215(2) 0.3865(3) 0.86877(17) 0.0286(10) Uani 1 1 d . . .
C35 C 0.3667(2) 0.4624(3) 0.8518(2) 0.0342(11) Uani 1 1 d . . .
H35 H 0.3304 0.4417 0.8181 0.041 Uiso 1 1 calc R . .
C36 C 0.3990(3) 0.5522(3) 0.8381(2) 0.0484(14) Uani 1 1 d . . .
H36A H 0.4335 0.5750 0.8711 0.073 Uiso 1 1 calc R . .
H36B H 0.3617 0.5982 0.8257 0.073 Uiso 1 1 calc R . .
H36C H 0.4225 0.5410 0.8090 0.073 Uiso 1 1 calc R . .
C37 C 0.3294(3) 0.4817(4) 0.8973(2) 0.0499(14) Uani 1 1 d . . .
H37A H 0.3626 0.5112 0.9286 0.075 Uiso 1 1 calc R . .
H37B H 0.3129 0.4236 0.9092 0.075 Uiso 1 1 calc R . .
H37C H 0.2891 0.5225 0.8829 0.075 Uiso 1 1 calc R . .
C38 C 0.4857(2) 0.1598(3) 0.81905(19) 0.0323(10) Uani 1 1 d . . .
H38 H 0.4374 0.1348 0.8024 0.039 Uiso 1 1 calc R . .
C39 C 0.5303(3) 0.0811(3) 0.8501(2) 0.0531(15) Uani 1 1 d . . .
H39A H 0.5791 0.1020 0.8649 0.080 Uiso 1 1 calc R . .
H39B H 0.5293 0.0294 0.8250 0.080 Uiso 1 1 calc R . .
H39C H 0.5112 0.0613 0.8805 0.080 Uiso 1 1 calc R . .
C40 C 0.5152(3) 0.1919(3) 0.7716(2) 0.0475(13) Uani 1 1 d . . .
H40A H 0.4867 0.2432 0.7523 0.071 Uiso 1 1 calc R . .
H40B H 0.5136 0.1409 0.7458 0.071 Uiso 1 1 calc R . .
H40C H 0.5641 0.2122 0.7863 0.071 Uiso 1 1 calc R . .
C41 C 0.2592(2) 0.2537(3) 0.62661(16) 0.0251(9) Uani 1 1 d . . .
C42 C 0.1850(2) 0.2588(3) 0.61125(18) 0.0304(10) Uani 1 1 d . . .
C43 C 0.1489(2) 0.2422(3) 0.55671(19) 0.0385(12) Uani 1 1 d . . .
H43 H 0.0988 0.2455 0.5461 0.046 Uiso 1 1 calc R . .
C44 C 0.1837(2) 0.2214(3) 0.51805(18) 0.0417(12) Uani 1 1 d . . .
H44 H 0.1580 0.2118 0.4808 0.050 Uiso 1 1 calc R . .
C45 C 0.2560(2) 0.2143(3) 0.53302(17) 0.0383(12) Uani 1 1 d . . .
H45 H 0.2798 0.1990 0.5060 0.046 Uiso 1 1 calc R . .
C46 C 0.2948(2) 0.2292(3) 0.58713(17) 0.0300(10) Uani 1 1 d . . .
C47 C 0.1443(2) 0.2859(4) 0.65239(19) 0.0433(13) Uani 1 1 d . . .
H47 H 0.1709 0.2615 0.6892 0.052 Uiso 1 1 calc R . .
C48 C 0.0700(3) 0.2480(4) 0.6402(2) 0.0488(14) Uani 1 1 d . . .
H48A H 0.0488 0.2654 0.6699 0.073 Uiso 1 1 calc R . .
H48B H 0.0714 0.1807 0.6376 0.073 Uiso 1 1 calc R . .
H48C H 0.0417 0.2733 0.6053 0.073 Uiso 1 1 calc R . .
C49 C 0.1421(4) 0.3885(4) 0.6571(3) 0.084(2) Uani 1 1 d U . .
H49A H 0.1903 0.4127 0.6678 0.126 Uiso 1 1 calc R . .
H49B H 0.1177 0.4052 0.6849 0.126 Uiso 1 1 calc R . .
H49C H 0.1168 0.4147 0.6214 0.126 Uiso 1 1 calc R . .
C50 C 0.3751(2) 0.2164(4) 0.6013(2) 0.0405(12) Uani 1 1 d . . .
H50 H 0.3925 0.2061 0.6419 0.049 Uiso 1 1 calc R . .
C51 C 0.4140(3) 0.3000(4) 0.5867(2) 0.0591(16) Uani 1 1 d . . .
H51A H 0.4648 0.2879 0.5969 0.089 Uiso 1 1 calc R . .
H51B H 0.4043 0.3541 0.6068 0.089 Uiso 1 1 calc R . .
H51C H 0.3977 0.3117 0.5470 0.089 Uiso 1 1 calc R . .
C52 C 0.3944(3) 0.1315(4) 0.5723(2) 0.0606(17) Uani 1 1 d . . .
H52A H 0.3860 0.1444 0.5329 0.091 Uiso 1 1 calc R . .
H52B H 0.3653 0.0793 0.5775 0.091 Uiso 1 1 calc R . .
H52C H 0.4443 0.1166 0.5881 0.091 Uiso 1 1 calc R . .
C53 C 0.3389(2) -0.1368(3) 0.7584(2) 0.0474(14) Uani 1 1 d . . .
H53A H 0.3057 -0.1650 0.7771 0.057 Uiso 1 1 calc R . .
H53B H 0.3457 -0.1804 0.7300 0.057 Uiso 1 1 calc R . .
C54 C 0.4098(3) -0.1188(4) 0.8004(2) 0.0619(16) Uani 1 1 d . . .
H54A H 0.4446 -0.0994 0.7811 0.093 Uiso 1 1 calc R . .
H54B H 0.4260 -0.1754 0.8211 0.093 Uiso 1 1 calc R . .
H54C H 0.4040 -0.0703 0.8259 0.093 Uiso 1 1 calc R . .
C55 C 0.2295(3) -0.0647(4) 0.6669(2) 0.0488(14) Uani 1 1 d . . .
H55A H 0.2503 -0.0961 0.6400 0.059 Uiso 1 1 calc R . .
H55B H 0.2008 -0.1103 0.6806 0.059 Uiso 1 1 calc R . .
C56 C 0.1818(3) 0.0127(3) 0.6379(2) 0.0497(14) Uani 1 1 d . . .
H56A H 0.1620 0.0450 0.6645 0.075 Uiso 1 1 calc R . .
H56B H 0.1434 -0.0131 0.6086 0.075 Uiso 1 1 calc R . .
H56C H 0.2092 0.0559 0.6220 0.075 Uiso 1 1 calc R . .
C57 C 0.3703(3) 0.0144(3) 0.6958(2) 0.0400(12) Uani 1 1 d . . .
H57A H 0.3524 0.0668 0.6709 0.048 Uiso 1 1 calc R . .
H57B H 0.4088 0.0382 0.7265 0.048 Uiso 1 1 calc R . .
C58 C 0.4017(3) -0.0562(3) 0.6642(2) 0.0467(14) Uani 1 1 d . . .
H58A H 0.4249 -0.1051 0.6894 0.070 Uiso 1 1 calc R . .
H58B H 0.4365 -0.0260 0.6484 0.070 Uiso 1 1 calc R . .
H58C H 0.3641 -0.0828 0.6346 0.070 Uiso 1 1 calc R . .
C59 C 0.2614(2) 0.1541(3) 0.90741(16) 0.0289(10) Uani 1 1 d . . .
H59A H 0.2442 0.2007 0.9295 0.035 Uiso 1 1 calc R . .
H59B H 0.2512 0.0926 0.9203 0.035 Uiso 1 1 calc R . .
C60 C 0.3411(2) 0.1647(3) 0.91773(19) 0.0414(12) Uani 1 1 d . . .
H60A H 0.3581 0.1226 0.8937 0.062 Uiso 1 1 calc R . .
H60B H 0.3643 0.1501 0.9563 0.062 Uiso 1 1 calc R . .
H60C H 0.3522 0.2282 0.9099 0.062 Uiso 1 1 calc R . .
C61 C 0.2140(2) 0.2920(3) 0.82375(18) 0.0267(9) Uani 1 1 d . . .
H61A H 0.2637 0.3124 0.8315 0.032 Uiso 1 1 calc R . .
H61B H 0.1916 0.3039 0.7843 0.032 Uiso 1 1 calc R . .
C62 C 0.1771(2) 0.3511(3) 0.85767(19) 0.0314(10) Uani 1 1 d . . .
H62A H 0.1270 0.3342 0.8490 0.047 Uiso 1 1 calc R . .
H62B H 0.1814 0.4162 0.8489 0.047 Uiso 1 1 calc R . .
H62C H 0.1990 0.3409 0.8970 0.047 Uiso 1 1 calc R . .
C63 C 0.1216(2) 0.1473(3) 0.83541(18) 0.0294(10) Uani 1 1 d . . .
H63A H 0.1152 0.0814 0.8428 0.035 Uiso 1 1 calc R . .
H63B H 0.1108 0.1835 0.8655 0.035 Uiso 1 1 calc R . .
C64 C 0.0699(2) 0.1739(3) 0.7809(2) 0.0379(12) Uani 1 1 d . . .
H64A H 0.0736 0.2401 0.7746 0.057 Uiso 1 1 calc R . .
H64B H 0.0217 0.1593 0.7822 0.057 Uiso 1 1 calc R . .
H64C H 0.0811 0.1395 0.7508 0.057 Uiso 1 1 calc R . .
C65 C 0.1561(5) -0.0847(7) 0.5035(4) 0.062(3) Uiso 0.593(10) 1 d PD A 1
C66 C 0.1506(8) -0.1628(12) 0.5289(8) 0.076(8) Uiso 0.593(10) 1 d PD A 1
H66 H 0.1064 -0.1807 0.5342 0.092 Uiso 0.593(10) 1 calc PR A 1
C67 C 0.2077(5) -0.2176(9) 0.5475(5) 0.070(3) Uiso 0.593(10) 1 d PD A 1
H67 H 0.2034 -0.2730 0.5663 0.084 Uiso 0.593(10) 1 calc PR A 1
C78 C 0.2647(9) -0.2398(12) 0.5561(7) 0.083(6) Uiso 0.407(10) 1 d PD A 2
H78A H 0.2474 -0.2677 0.5854 0.124 Uiso 0.407(10) 1 calc PR A 2
H78B H 0.3104 -0.2102 0.5722 0.124 Uiso 0.407(10) 1 calc PR A 2
H78C H 0.2704 -0.2876 0.5302 0.124 Uiso 0.407(10) 1 calc PR A 2
C69 C 0.2779(7) -0.1148(8) 0.5150(5) 0.072(4) Uiso 0.593(10) 1 d PD A 1
H69 H 0.3227 -0.0982 0.5102 0.087 Uiso 0.593(10) 1 calc PR A 1
C70 C 0.2218(7) -0.0560(10) 0.4964(6) 0.081(4) Uiso 0.593(10) 1 d PD A 1
H70 H 0.2270 0.0012 0.4796 0.097 Uiso 0.593(10) 1 calc PR A 1
C71 C 0.0893(9) -0.0299(12) 0.4855(8) 0.131(8) Uiso 0.593(10) 1 d PD A 1
H71A H 0.0820 -0.0111 0.4470 0.197 Uiso 0.593(10) 1 calc PR A 1
H71B H 0.0928 0.0249 0.5088 0.197 Uiso 0.593(10) 1 calc PR A 1
H71C H 0.0494 -0.0677 0.4889 0.197 Uiso 0.593(10) 1 calc PR A 1
C72 C 0.2145(7) -0.1715(11) 0.5272(7) 0.069(5) Uiso 0.407(10) 1 d PD A 2
C73 C 0.2365(11) -0.1000(14) 0.4981(9) 0.101(8) Uiso 0.407(10) 1 d PD A 2
H73 H 0.2832 -0.0945 0.4944 0.121 Uiso 0.407(10) 1 calc PR A 2
C74 C 0.1842(13) -0.0399(14) 0.4758(10) 0.113(8) Uiso 0.407(10) 1 d PD A 2
H74 H 0.1969 0.0066 0.4537 0.136 Uiso 0.407(10) 1 calc PR A 2
C75 C 0.1194(13) -0.0350(16) 0.4794(11) 0.119(10) Uiso 0.407(10) 1 d PD A 2
H75 H 0.0886 0.0142 0.4643 0.142 Uiso 0.407(10) 1 calc PR A 2
C76 C 0.0991(9) -0.1104(12) 0.5083(8) 0.093(7) Uiso 0.407(10) 1 d PD A 2
H76 H 0.0512 -0.1187 0.5082 0.111 Uiso 0.407(10) 1 calc PR A 2
C77 C 0.1507(8) -0.1717(14) 0.5365(10) 0.052(8) Uiso 0.407(10) 1 d PD A 2
H77 H 0.1405 -0.2135 0.5623 0.062 Uiso 0.407(10) 1 calc PR A 2
C68 C 0.2715(6) -0.1939(8) 0.5394(5) 0.069(3) Uiso 0.593(10) 1 d PD A 1
H68 H 0.3109 -0.2338 0.5512 0.083 Uiso 0.593(10) 1 calc PR A 1
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Pt1 P1 178.08(4) . . ?
P2 Pt1 Ga2 89.67(3) . . ?
P1 Pt1 Ga2 92.04(4) . . ?
P2 Pt1 Ga1 89.29(3) . . ?
P1 Pt1 Ga1 89.00(4) . . ?
Ga2 Pt1 Ga1 178.865(16) . . ?
N2 Ga1 N1 86.80(14) . . ?
N2 Ga1 Pt1 135.72(10) . . ?
N1 Ga1 Pt1 137.39(10) . . ?
N4 Ga2 N3 87.17(14) . . ?
N4 Ga2 Pt1 135.71(10) . . ?
N3 Ga2 Pt1 136.61(10) . . ?
C57 P1 C55 107.0(3) . . ?
C57 P1 C53 100.8(2) . . ?
C55 P1 C53 102.4(2) . . ?
C57 P1 Pt1 118.97(16) . . ?
C55 P1 Pt1 111.40(17) . . ?
C53 P1 Pt1 114.50(16) . . ?
C59 P2 C63 103.8(2) . . ?
C59 P2 C61 103.8(2) . . ?
C63 P2 C61 101.81(19) . . ?
C59 P2 Pt1 111.39(14) . . ?
C63 P2 Pt1 116.37(14) . . ?
C61 P2 Pt1 117.93(14) . . ?
C1 N1 C3 116.3(3) . . ?
C1 N1 Ga1 108.7(2) . . ?
C3 N1 Ga1 135.0(3) . . ?
C2 N2 C15 117.2(3) . . ?
C2 N2 Ga1 109.7(3) . . ?
C15 N2 Ga1 133.0(3) . . ?
C27 N3 C29 117.7(3) . . ?
C27 N3 Ga2 108.9(3) . . ?
C29 N3 Ga2 133.2(3) . . ?
C28 N4 C41 117.7(3) . . ?
C28 N4 Ga2 108.8(3) . . ?
C41 N4 Ga2 133.2(3) . . ?
C2 C1 N1 118.0(4) . . ?
C1 C2 N2 116.9(4) . . ?
C8 C3 C4 120.7(4) . . ?
C8 C3 N1 120.1(4) . . ?
C4 C3 N1 119.2(4) . . ?
C5 C4 C3 118.1(4) . . ?
C5 C4 C9 118.4(4) . . ?
C3 C4 C9 123.5(4) . . ?
C6 C5 C4 121.5(4) . . ?
C5 C6 C7 119.5(4) . . ?
C6 C7 C8 121.5(4) . . ?
C7 C8 C3 118.6(4) . . ?
C7 C8 C12 120.4(4) . . ?
C3 C8 C12 121.0(4) . . ?
C4 C9 C11 111.6(4) . . ?
C4 C9 C10 112.7(4) . . ?
C11 C9 C10 109.6(4) . . ?
C8 C12 C14 114.5(4) . . ?
C8 C12 C13 110.8(3) . . ?
C14 C12 C13 110.0(4) . . ?
C20 C15 C16 120.3(4) . . ?
C20 C15 N2 119.2(4) . . ?
C16 C15 N2 120.5(4) . . ?
C17 C16 C15 118.3(4) . . ?
C17 C16 C21 118.8(4) . . ?
C15 C16 C21 122.9(4) . . ?
C18 C17 C16 122.0(5) . . ?
C17 C18 C19 119.3(5) . . ?
C18 C19 C20 121.7(4) . . ?
C19 C20 C15 118.4(4) . . ?
C19 C20 C24 120.6(4) . . ?
C15 C20 C24 121.0(4) . . ?
C16 C21 C23 112.3(4) . . ?
C16 C21 C22 111.5(4) . . ?
C23 C21 C22 108.9(4) . . ?
C20 C24 C25 113.9(4) . . ?
C20 C24 C26 111.2(4) . . ?
C25 C24 C26 109.8(4) . . ?
C28 C27 N3 116.6(4) . . ?
C27 C28 N4 118.5(4) . . ?
C34 C29 C30 119.3(4) . . ?
C34 C29 N3 121.4(4) . . ?
C30 C29 N3 119.3(4) . . ?
C31 C30 C29 119.1(4) . . ?
C31 C30 C38 120.2(4) . . ?
C29 C30 C38 120.7(4) . . ?
C32 C31 C30 121.3(4) . . ?
C33 C32 C31 119.7(4) . . ?
C32 C33 C34 121.7(4) . . ?
C33 C34 C29 118.9(4) . . ?
C33 C34 C35 117.7(4) . . ?
C29 C34 C35 123.4(4) . . ?
C34 C35 C36 112.1(4) . . ?
C34 C35 C37 111.3(4) . . ?
C36 C35 C37 108.6(4) . . ?
C39 C38 C30 114.3(4) . . ?
C39 C38 C40 110.1(4) . . ?
C30 C38 C40 110.4(4) . . ?
C46 C41 C42 119.6(4) . . ?
C46 C41 N4 120.8(4) . . ?
C42 C41 N4 119.6(4) . . ?
C43 C42 C41 118.8(4) . . ?
C43 C42 C47 119.8(4) . . ?
C41 C42 C47 121.4(4) . . ?
C44 C43 C42 121.5(4) . . ?
C43 C44 C45 119.9(4) . . ?
C44 C45 C46 121.1(4) . . ?
C45 C46 C41 119.1(4) . . ?
C45 C46 C50 118.2(4) . . ?
C41 C46 C50 122.7(4) . . ?
C49 C47 C48 109.4(4) . . ?
C49 C47 C42 110.0(5) . . ?
C48 C47 C42 114.9(4) . . ?
C52 C50 C51 108.8(4) . . ?
C52 C50 C46 110.9(4) . . ?
C51 C50 C46 113.3(4) . . ?
C54 C53 P1 110.5(4) . . ?
C56 C55 P1 112.8(3) . . ?
C58 C57 P1 117.0(3) . . ?
C60 C59 P2 113.5(3) . . ?
C62 C61 P2 116.1(3) . . ?
C64 C63 P2 112.5(3) . . ?
C66 C65 C70 120.6(12) . . ?
C66 C65 C71 115.2(12) . . ?
C70 C65 C71 124.1(13) . . ?
C65 C66 C67 120.4(15) . . ?
C66 C67 C68 120.6(15) . . ?
C68 C69 C70 122.0(12) . . ?
C69 C70 C65 116.8(12) . . ?
C77 C72 C73 121.8(15) . . ?
C77 C72 C78 117.2(16) . . ?
C73 C72 C78 120.3(16) . . ?
C74 C73 C72 112.9(16) . . ?
C75 C74 C73 131.0(19) . . ?
C74 C75 C76 113.8(19) . . ?
C77 C76 C75 119.0(17) . . ?
C72 C77 C76 120.0(17) . . ?
C69 C68 C67 119.5(13) . . ?
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 P2 2.2947(11) . ?
Pt1 P1 2.2956(11) . ?
Pt1 Ga2 2.4308(6) . ?
Pt1 Ga1 2.4495(6) . ?
Ga1 N2 1.904(3) . ?
Ga1 N1 1.914(3) . ?
Ga2 N4 1.894(3) . ?
Ga2 N3 1.910(3) . ?
P1 C57 1.805(4) . ?
P1 C55 1.808(5) . ?
P1 C53 1.911(5) . ?
P2 C59 1.816(4) . ?
P2 C63 1.825(4) . ?
P2 C61 1.839(4) . ?
N1 C1 1.403(5) . ?
N1 C3 1.424(5) . ?
N2 C2 1.399(5) . ?
N2 C15 1.428(5) . ?
N3 C27 1.401(5) . ?
N3 C29 1.424(5) . ?
N4 C28 1.393(5) . ?
N4 C41 1.429(5) . ?
C1 C2 1.334(5) . ?
C3 C8 1.408(6) . ?
C3 C4 1.408(6) . ?
C4 C5 1.400(6) . ?
C4 C9 1.522(6) . ?
C5 C6 1.379(6) . ?
C6 C7 1.385(6) . ?
C7 C8 1.387(6) . ?
C8 C12 1.521(6) . ?
C9 C11 1.537(6) . ?
C9 C10 1.536(6) . ?
C12 C14 1.523(6) . ?
C12 C13 1.543(6) . ?
C15 C20 1.411(6) . ?
C15 C16 1.414(6) . ?
C16 C17 1.388(6) . ?
C16 C21 1.515(6) . ?
C17 C18 1.378(7) . ?
C18 C19 1.378(7) . ?
C19 C20 1.393(6) . ?
C20 C24 1.521(6) . ?
C21 C23 1.524(6) . ?
C21 C22 1.526(6) . ?
C24 C25 1.532(6) . ?
C24 C26 1.534(6) . ?
C27 C28 1.329(6) . ?
C29 C34 1.410(6) . ?
C29 C30 1.422(6) . ?
C30 C31 1.390(6) . ?
C30 C38 1.530(6) . ?
C31 C32 1.381(7) . ?
C32 C33 1.371(6) . ?
C33 C34 1.398(6) . ?
C34 C35 1.522(6) . ?
C35 C36 1.529(6) . ?
C35 C37 1.540(6) . ?
C38 C39 1.525(6) . ?
C38 C40 1.533(6) . ?
C41 C46 1.405(6) . ?
C41 C42 1.409(6) . ?
C42 C43 1.390(6) . ?
C42 C47 1.519(6) . ?
C43 C44 1.365(6) . ?
C44 C45 1.374(6) . ?
C45 C46 1.391(6) . ?
C46 C50 1.534(6) . ?
C47 C49 1.497(8) . ?
C47 C48 1.514(6) . ?
C50 C52 1.531(7) . ?
C50 C51 1.532(7) . ?
C53 C54 1.532(7) . ?
C55 C56 1.521(7) . ?
C57 C58 1.526(6) . ?
C59 C60 1.527(6) . ?
C61 C62 1.525(5) . ?
C63 C64 1.526(6) . ?
C65 C66 1.321(14) . ?
C65 C70 1.414(13) . ?
C65 C71 1.499(14) . ?
C66 C67 1.353(13) . ?
C67 C68 1.366(12) . ?
C78 C72 1.452(15) . ?
C69 C68 1.325(12) . ?
C69 C70 1.376(14) . ?
C72 C77 1.335(16) . ?
C72 C73 1.404(15) . ?
C73 C74 1.352(16) . ?
C74 C75 1.303(16) . ?
C75 C76 1.428(17) . ?
C76 C77 1.395(16) . ?
