#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:07:35 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178836 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/90/4109096.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_4109096
loop_
_publ_author_name
'Hai-Bo Yang'
'Adam M. Hawkridge'
'Songping D. Huang'
'Neeladri Das'
'Scott D. Bunge'
'David C. Muddiman'
'Peter J. Stang'
_publ_section_title
;
 Coordination-Driven Self-Assembly of Metallodendrimers Possessing
 Well-Defined and Controllable Cavities as Cores
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2120
_journal_page_last               2129
_journal_paper_doi               10.1021/ja066804h
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C158 H196 Cl2 N8 O10 P8 Pt4'
_chemical_formula_weight         3394.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.705(3)
_cell_angle_beta                 78.901(3)
_cell_angle_gamma                76.468(3)
_cell_formula_units_Z            1
_cell_length_a                   14.111(3)
_cell_length_b                   14.348(3)
_cell_length_c                   26.476(5)
_cell_measurement_temperature    273(2)
_cell_volume                     5063.7(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_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  0.0740
_diffrn_reflns_av_sigmaI/netI    0.1471
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            56271
_diffrn_reflns_theta_full        30.19
_diffrn_reflns_theta_max         30.19
_diffrn_reflns_theta_min         0.79
_exptl_absorpt_coefficient_mu    2.893
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_F_000             1810
_refine_diff_density_max         4.546
_refine_diff_density_min         -1.797
_refine_diff_density_rms         0.297
_refine_ls_extinction_coef       0.0033(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     947
_refine_ls_number_reflns         28106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1652
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          3.580
_refine_ls_shift/su_mean         0.140
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1458P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2211
_refine_ls_wR_factor_ref         0.2695
_reflns_number_gt                14701
_reflns_number_total             28106
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja066804hsi20060920_112634.cif
_cod_data_source_block           nd3
_cod_original_cell_volume        5063.8(18)
_cod_database_code               4109096
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C15 C 0.4707(6) 0.6152(6) 0.1780(3) 0.0180(17) Uani 1 1 d .
Pt1 Pt 0.16362(3) 1.15138(3) 0.334839(15) 0.03140(14) Uani 1 1 d .
Pt2 Pt 0.40494(3) 0.75831(3) 0.150860(15) 0.02597(13) Uani 1 1 d .
P3 P 0.5556(2) 0.8014(2) 0.13846(11) 0.0307(6) Uani 1 1 d .
P1 P 0.2940(2) 1.2283(2) 0.31830(11) 0.0374(7) Uani 1 1 d .
C41 C 0.9328(9) 0.0954(8) 0.0848(4) 0.037(3) Uani 1 1 d .
C42 C 0.8502(8) 0.1118(8) 0.0591(5) 0.040(3) Uani 1 1 d .
H54 H 0.8524 0.0784 0.0317 0.048 Uiso 1 1 calc R
C46 C 0.9314(11) 0.1450(8) 0.1247(5) 0.048(3) Uani 1 1 d .
H50 H 0.9862 0.1347 0.1412 0.058 Uiso 1 1 calc R
C45 C 0.8436(16) 0.2128(11) 0.1401(6) 0.080(6) Uani 1 1 d .
H51 H 0.8407 0.2476 0.1671 0.096 Uiso 1 1 calc R
C43 C 0.7680(10) 0.1764(9) 0.0747(6) 0.057(4) Uani 1 1 d .
H53 H 0.7139 0.1869 0.0576 0.068 Uiso 1 1 calc R
C44 C 0.7620(13) 0.2272(9) 0.1150(6) 0.067(5) Uani 1 1 d .
H52 H 0.7042 0.2705 0.1254 0.080 Uiso 1 1 calc R
C79 C 0.5618(8) 0.9227(8) 0.1082(5) 0.035(2) Uani 1 1 d .
H10A H 0.5420 0.9321 0.0742 0.042 Uiso 1 1 calc R
H10B H 0.5143 0.9674 0.1288 0.042 Uiso 1 1 calc R
C80 C 0.6620(8) 0.9490(8) 0.1014(4) 0.038(3) Uani 1 1 d .
H11A H 0.6881 0.9293 0.1335 0.057 Uiso 1 1 calc R
H11B H 0.6551 1.0177 0.0919 0.057 Uiso 1 1 calc R
H11C H 0.7061 0.9166 0.0746 0.057 Uiso 1 1 calc R
C77 C 0.6045(10) 0.7859(11) 0.1994(5) 0.054(4) Uani 1 1 d .
H7A H 0.6090 0.7191 0.2156 0.065 Uiso 1 1 calc R
H7B H 0.6708 0.7984 0.1915 0.065 Uiso 1 1 calc R
C75 C 0.6506(10) 0.7240(9) 0.0974(6) 0.057(4) Uani 1 1 d .
H8A H 0.7142 0.7404 0.0954 0.069 Uiso 1 1 calc R
H8B H 0.6553 0.6567 0.1125 0.069 Uiso 1 1 calc R
C76 C 0.6222(11) 0.7397(11) 0.0412(6) 0.070(5) Uani 1 1 d .
H9A H 0.5575 0.7270 0.0436 0.105 Uiso 1 1 calc R
H9B H 0.6692 0.6962 0.0204 0.105 Uiso 1 1 calc R
H9C H 0.6227 0.8053 0.0254 0.105 Uiso 1 1 calc R
C73 C 0.2500(9) 0.5911(8) 0.1818(5) 0.041(3) Uani 1 1 d .
H12A H 0.2935 0.5547 0.1558 0.049 Uiso 1 1 calc R
H12B H 0.2766 0.5701 0.2141 0.049 Uiso 1 1 calc R
C74 C 0.1482(9) 0.5650(9) 0.1898(6) 0.052(3) Uani 1 1 d .
H13A H 0.1069 0.5931 0.2188 0.079 Uiso 1 1 calc R
H13B H 0.1555 0.4959 0.1964 0.079 Uiso 1 1 calc R
H13C H 0.1185 0.5897 0.1590 0.079 Uiso 1 1 calc R
C69 C 0.1985(16) 0.7514(16) 0.1045(11) 0.129(12) Uani 1 1 d .
H69A H 0.1346 0.7332 0.1122 0.154 Uiso 1 1 calc R
H69B H 0.1866 0.8213 0.0957 0.154 Uiso 1 1 calc R
P4 P 0.2527(2) 0.7197(2) 0.16173(15) 0.0436(8) Uani 1 1 d .
C10 C 0.3405(7) 0.8940(7) 0.1236(4) 0.028(2) Uani 1 1 d .
C13 C 0.2006(7) 1.1308(7) 0.1721(4) 0.024(2) Uani 1 1 d .
C12 C 0.2490(7) 1.0583(7) 0.1379(4) 0.0227(19) Uani 1 1 d .
C5 C 0.1455(7) 1.2403(7) 0.0962(4) 0.025(2) Uani 1 1 d .
H21 H 0.1110 1.2999 0.0823 0.030 Uiso 1 1 calc R
C4 C 0.1472(7) 1.2196(7) 0.1506(4) 0.028(2) Uani 1 1 d .
C9 C 0.3407(7) 0.9206(7) 0.0702(4) 0.030(2) Uani 1 1 d .
H16 H 0.3718 0.8760 0.0476 0.036 Uiso 1 1 calc R
C6 C 0.1939(8) 1.1739(7) 0.0642(4) 0.029(2) Uani 1 1 d .
H75 H 0.1928 1.1894 0.0286 0.034 Uiso 1 1 calc R
C7 C 0.2457(7) 1.0821(7) 0.0837(4) 0.025(2) Uani 1 1 d .
C8 C 0.2947(7) 1.0135(8) 0.0504(4) 0.032(2) Uani 1 1 d .
H17 H 0.2964 1.0304 0.0147 0.038 Uiso 1 1 calc R
C20 C 0.5051(7) 0.5487(7) 0.1448(5) 0.032(2) Uani 1 1 d .
H24 H 0.5009 0.5677 0.1097 0.039 Uiso 1 1 calc R
C24 C 0.6818(8) 0.1206(7) 0.3218(4) 0.034(2) Uani 1 1 d .
H32 H 0.6635 0.1665 0.3445 0.041 Uiso 1 1 calc R
C27 C 0.7359(7) -0.0168(7) 0.2537(4) 0.027(2) Uani 1 1 d .
C28 C 0.6961(8) 0.0792(8) 0.2355(4) 0.034(2) Uani 1 1 d .
H36 H 0.6874 0.0964 0.2008 0.041 Uiso 1 1 calc R
C25 C 0.7209(8) 0.0252(8) 0.3390(4) 0.032(2) Uani 1 1 d .
C17 C 0.5198(9) 0.4951(7) 0.2485(4) 0.037(3) Uani 1 1 d .
H27 H 0.5243 0.4790 0.2837 0.045 Uiso 1 1 calc R
C26 C 0.7488(7) -0.0454(7) 0.3056(4) 0.028(2) Uani 1 1 d .
H34 H 0.7752 -0.1094 0.3177 0.034 Uiso 1 1 calc R
C16 C 0.4792(8) 0.5887(7) 0.2287(4) 0.034(2) Uani 1 1 d .
H28 H 0.4571 0.6351 0.2511 0.041 Uiso 1 1 calc R
C23 C 0.6698(7) 0.1477(7) 0.2679(4) 0.030(2) Uani 1 1 d .
C19 C 0.5456(8) 0.4548(7) 0.1613(4) 0.033(2) Uani 1 1 d .
H25 H 0.5676 0.4108 0.1375 0.040 Uiso 1 1 calc R
C18 C 0.5543(8) 0.4240(7) 0.2147(4) 0.031(2) Uani 1 1 d .
C21 C 0.5964(8) 0.3284(9) 0.2338(4) 0.040(3) Uani 1 1 d .
C22 C 0.6318(8) 0.2457(7) 0.2498(4) 0.032(2) Uani 1 1 d .
C29 C 0.7348(8) -0.0031(8) 0.3919(4) 0.036(2) Uani 1 1 d .
C32 C 0.8363(10) -0.1439(9) 0.4990(4) 0.049(3) Uani 1 1 d .
H40 H 0.8650 -0.1844 0.4740 0.059 Uiso 1 1 calc R
C30 C 0.7524(9) -0.0277(9) 0.4342(5) 0.040(3) Uani 1 1 d .
C31 C 0.7730(9) -0.0552(9) 0.4862(4) 0.043(3) Uani 1 1 d .
O1 O 0.7623(5) -0.0787(5) 0.2171(3) 0.0312(16) Uani 1 1 d .
C33 C 0.8372(8) -0.1620(7) 0.2247(4) 0.030(2) Uani 1 1 d .
H41A H 0.8093 -0.2162 0.2438 0.036 Uiso 1 1 calc R
H41B H 0.8842 -0.1501 0.2440 0.036 Uiso 1 1 calc R
C37 C 0.9588(7) -0.2056(7) 0.0674(4) 0.029(2) Uani 1 1 d .
H45 H 0.9824 -0.2124 0.0327 0.035 Uiso 1 1 calc R
C36 C 0.9156(7) -0.2778(7) 0.1015(4) 0.031(2) Uani 1 1 d .
C38 C 0.9652(7) -0.1227(7) 0.0878(4) 0.028(2) Uani 1 1 d .
C34 C 0.8868(7) -0.1824(7) 0.1704(4) 0.029(2) Uani 1 1 d .
C35 C 0.8808(8) -0.2663(7) 0.1526(4) 0.030(2) Uani 1 1 d .
H47 H 0.8534 -0.3141 0.1751 0.036 Uiso 1 1 calc R
C39 C 0.9283(7) -0.1120(7) 0.1385(4) 0.030(2) Uani 1 1 d .
H43 H 0.9315 -0.0567 0.1513 0.036 Uiso 1 1 calc R
O2 O 1.0088(5) -0.0589(5) 0.0511(3) 0.0323(16) Uani 1 1 d .
C40 C 1.0254(9) 0.0222(8) 0.0691(5) 0.040(3) Uani 1 1 d .
H48A H 1.0684 0.0543 0.0420 0.048 Uiso 1 1 calc R
H48B H 1.0598 -0.0006 0.0988 0.048 Uiso 1 1 calc R
C47 C 0.9378(8) -0.3758(7) 0.0336(4) 0.033(2) Uani 1 1 d .
H61A H 0.9219 -0.3162 0.0102 0.040 Uiso 1 1 calc R
H61B H 0.9040 -0.4221 0.0261 0.040 Uiso 1 1 calc R
C48 C 1.0491(8) -0.4153(7) 0.0241(4) 0.030(2) Uani 1 1 d .
C53 C 1.0897(8) -0.4819(7) 0.0622(4) 0.033(2) Uani 1 1 d .
H56 H 1.0513 -0.4983 0.0939 0.040 Uiso 1 1 calc R
C49 C 1.1055(9) -0.3902(8) -0.0217(5) 0.045(3) Uani 1 1 d .
H60 H 1.0777 -0.3431 -0.0467 0.054 Uiso 1 1 calc R
C50 C 1.2058(10) -0.4349(10) -0.0315(7) 0.072(5) Uani 1 1 d .
H59 H 1.2439 -0.4203 -0.0635 0.086 Uiso 1 1 calc R
C51 C 1.2477(9) -0.5027(9) 0.0081(9) 0.083(7) Uani 1 1 d .
H58 H 1.3144 -0.5318 0.0035 0.100 Uiso 1 1 calc R
C52 C 1.1875(11) -0.5236(8) 0.0528(7) 0.061(4) Uani 1 1 d .
H57 H 1.2142 -0.5692 0.0787 0.073 Uiso 1 1 calc R
O3 O 0.9032(6) -0.3575(5) 0.0863(3) 0.0362(18) Uani 1 1 d .
C2 C 0.0994(8) 1.2692(7) 0.2364(4) 0.032(2) Uani 1 1 d .
H63 H 0.0636 1.3149 0.2575 0.038 Uiso 1 1 calc R
C14 C 0.2045(7) 1.1145(7) 0.2264(4) 0.028(2) Uani 1 1 d .
H64 H 0.2415 1.0567 0.2406 0.033 Uiso 1 1 calc R
C3 C 0.0980(8) 1.2865(7) 0.1833(4) 0.032(2) Uani 1 1 d .
H62 H 0.0626 1.3454 0.1692 0.038 Uiso 1 1 calc R
C1 C 0.1552(7) 1.1818(7) 0.2581(4) 0.029(2) Uani 1 1 d .
P2 P 0.0269(3) 1.0832(3) 0.34839(13) 0.0478(8) Uani 1 1 d .
N1 N 0.1840(7) 1.1120(7) 0.4130(3) 0.034(2) Uani 1 1 d .
C55 C 0.2414(8) 1.0244(8) 0.4264(4) 0.037(3) Uani 1 1 d .
H66 H 0.2672 0.9837 0.4013 0.045 Uiso 1 1 calc R
C56 C 0.2634(9) 0.9931(8) 0.4767(4) 0.040(3) Uani 1 1 d .
H67 H 0.3015 0.9320 0.4851 0.048 Uiso 1 1 calc R
C54 C 0.1445(10) 1.1706(9) 0.4495(5) 0.049(3) Uani 1 1 d .
H68 H 0.1036 1.2299 0.4406 0.059 Uiso 1 1 calc R
C59 C 0.2646(11) 1.3542(10) 0.2859(5) 0.055(4) Uani 1 1 d .
H96 H 0.3232 1.3816 0.2791 0.066 Uiso 1 1 calc R
H97 H 0.2446 1.3546 0.2528 0.066 Uiso 1 1 calc R
C57 C 0.3408(10) 1.2425(10) 0.3763(5) 0.051(3) Uani 1 1 d .
H70A H 0.2865 1.2773 0.3988 0.061 Uiso 1 1 calc R
H70B H 0.3617 1.1787 0.3950 0.061 Uiso 1 1 calc R
C78 C 0.5439(13) 0.8503(14) 0.2374(6) 0.078(5) Uani 1 1 d .
H71A H 0.5481 0.9163 0.2242 0.117 Uiso 1 1 calc R
H71B H 0.5684 0.8321 0.2699 0.117 Uiso 1 1 calc R
H71C H 0.4764 0.8440 0.2425 0.117 Uiso 1 1 calc R
C70 C 0.244(3) 0.717(2) 0.0666(10) 0.19(2) Uani 1 1 d .
H70C H 0.2860 0.7586 0.0468 0.282 Uiso 1 1 calc R
H70D H 0.1990 0.7087 0.0456 0.282 Uiso 1 1 calc R
H70E H 0.2839 0.6546 0.0772 0.282 Uiso 1 1 calc R
C71 C 0.1612(13) 0.7815(11) 0.2087(12) 0.138(13) Uani 1 1 d .
H72A H 0.1545 0.8510 0.1994 0.165 Uiso 1 1 calc R
H72B H 0.0977 0.7656 0.2096 0.165 Uiso 1 1 calc R
C11 C 0.2996(7) 0.9631(6) 0.1559(3) 0.0228(19) Uani 1 1 d .
H76 H 0.3050 0.9472 0.1910 0.027 Uiso 1 1 calc R
C61 C 0.3988(10) 1.1685(10) 0.2771(5) 0.053(3) Uani 1 1 d .
H79A H 0.3797 1.1658 0.2442 0.064 Uiso 1 1 calc R
H79B H 0.4502 1.2058 0.2701 0.064 Uiso 1 1 calc R
C58 C 0.4219(10) 1.2926(11) 0.3668(5) 0.057(4) Uani 1 1 d .
H77A H 0.4764 1.2592 0.3446 0.086 Uiso 1 1 calc R
H77B H 0.4419 1.2943 0.3992 0.086 Uiso 1 1 calc R
H77C H 0.4010 1.3576 0.3503 0.086 Uiso 1 1 calc R
C60 C 0.1838(14) 1.4152(10) 0.3185(6) 0.074(5) Uani 1 1 d .
H80A H 0.1277 1.3851 0.3279 0.111 Uiso 1 1 calc R
H80B H 0.1654 1.4781 0.2991 0.111 Uiso 1 1 calc R
H80C H 0.2065 1.4215 0.3494 0.111 Uiso 1 1 calc R
C62 C 0.4388(11) 1.0678(11) 0.3014(7) 0.067(4) Uani 1 1 d .
C65 C -0.083(2) 1.183(4) 0.354(2) 0.29(4) Uani 1 1 d .
C64 C -0.038(2) 1.082(3) 0.2601(12) 0.21(2) Uani 1 1 d .
H84A H -0.0993 1.1187 0.2761 0.314 Uiso 1 1 calc R
H84B H -0.0515 1.0462 0.2359 0.314 Uiso 1 1 calc R
H84C H 0.0034 1.1258 0.2420 0.314 Uiso 1 1 calc R
Cl4 Cl 0.8096(9) 0.4764(10) 0.1871(9) 0.313(10) Uani 1 1 d .
C68 C -0.008(2) 1.026(3) 0.4144(10) 0.165(17) Uani 1 1 d .
C72 C 0.195(3) 0.749(3) 0.2613(13) 0.30(3) Uani 1 1 d .
H85A H 0.1720 0.6911 0.2774 0.451 Uiso 1 1 calc R
H85B H 0.1678 0.7991 0.2828 0.451 Uiso 1 1 calc R
H85C H 0.2655 0.7364 0.2568 0.451 Uiso 1 1 calc R
O4 O 0.5349(16) 0.8639(15) 0.4050(7) 0.165(8) Uani 1 1 d .
O5 O 0.4973(16) 0.015(3) 0.4387(9) 0.292(18) Uani 1 1 d .
O6 O 0.5100(18) 0.856(3) 0.5112(8) 0.307(19) Uani 1 1 d .
O8 O 0.3339(16) 0.8125(13) 0.3892(9) 0.180(9) Uani 1 1 d .
O10 O 0.310(3) 0.855(4) 0.3289(15) 0.43(3) Uani 1 1 d .
O9 O 0.384(3) 0.721(4) 0.3249(14) 0.42(3) Uani 1 1 d .
O7 O 0.329(6) 0.761(2) 0.529(4) 0.94(13) Uani 1 1 d .
C66 C -0.084(4) 1.174(4) 0.410(4) 0.47(6) Uani 1 1 d .
Cl3 Cl 0.880(3) 0.5071(16) 0.2559(11) 0.60(2) Uani 1 1 d .
Cl1 Cl 0.3588(5) 0.3359(5) 0.1481(2) 0.116(2) Uani 1 1 d .
Cl2 Cl 0.5025(6) 0.1801(6) 0.1222(6) 0.276(7) Uani 1 1 d .
C81 C 0.4133(15) 0.2690(19) 0.0943(12) 0.165(12) Uani 1 1 d .
H89A H 0.3653 0.2411 0.0835 0.199 Uiso 1 1 calc R
H89B H 0.4426 0.3093 0.0648 0.199 Uiso 1 1 calc R
C82 C 0.740(2) 0.5656(19) 0.2433(13) 0.153(12) Uani 1 1 d .
N3 N 0.663(4) 0.691(6) 0.311(2) 0.58(6) Uani 1 1 d .
C63 C 0.024(3) 0.999(3) 0.310(2) 0.32(4) Uani 1 1 d .
H83A H -0.0146 0.9514 0.3286 0.389 Uiso 1 1 calc R
H83B H 0.0895 0.9657 0.2964 0.389 Uiso 1 1 calc R
C67 C 0.048(4) 0.938(5) 0.402(2) 0.31(4) Uani 1 1 d .
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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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
C16 C15 C20 119.2(9) . .
C16 C15 Pt2 120.3(7) . .
C20 C15 Pt2 120.5(7) . .
C1 Pt1 N1 175.1(4) . .
C1 Pt1 P1 87.9(3) . .
N1 Pt1 P1 90.1(3) . .
C1 Pt1 P2 89.6(3) . .
N1 Pt1 P2 92.6(3) . .
P1 Pt1 P2 176.17(12) . .
C10 Pt2 C15 178.6(4) . .
C10 Pt2 P4 87.2(3) . .
C15 Pt2 P4 91.9(3) . .
C10 Pt2 P3 91.1(3) . .
C15 Pt2 P3 89.8(3) . .
P4 Pt2 P3 178.22(10) . .
C79 P3 C77 105.7(6) . .
C79 P3 C75 104.4(6) . .
C77 P3 C75 104.3(7) . .
C79 P3 Pt2 117.1(4) . .
C77 P3 Pt2 112.3(5) . .
C75 P3 Pt2 111.9(4) . .
C61 P1 C57 106.0(6) . .
C61 P1 C59 105.7(7) . .
C57 P1 C59 102.4(6) . .
C61 P1 Pt1 112.9(5) . .
C57 P1 Pt1 115.2(5) . .
C59 P1 Pt1 113.6(5) . .
C46 C41 C42 121.1(11) . .
C46 C41 C40 118.0(12) . .
C42 C41 C40 120.9(10) . .
C43 C42 C41 119.4(13) . .
C41 C46 C45 118.1(15) . .
C44 C45 C46 120.3(15) . .
C42 C43 C44 121.9(15) . .
C43 C44 C45 119.2(13) . .
C80 C79 P3 115.6(8) . .
C78 C77 P3 114.1(11) . .
C76 C75 P3 109.2(9) . .
C74 C73 P4 115.8(8) . .
C70 C69 P4 117(2) . .
C69 P4 C71 103.3(14) . .
C69 P4 C73 104.6(8) . .
C71 P4 C73 104.8(7) . .
C69 P4 Pt2 113.0(7) . .
C71 P4 Pt2 114.3(7) . .
C73 P4 Pt2 115.6(4) . .
C11 C10 C9 118.5(9) . .
C11 C10 Pt2 122.0(7) . .
C9 C10 Pt2 119.5(8) . .
C4 C13 C14 118.7(9) . .
C4 C13 C12 118.7(9) . .
C14 C13 C12 122.6(8) . .
C7 C12 C11 117.4(8) . .
C7 C12 C13 119.0(8) . .
C11 C12 C13 123.6(8) . .
C6 C5 C4 120.7(9) . .
C3 C4 C13 118.6(10) . .
C3 C4 C5 121.0(9) . .
C13 C4 C5 120.3(9) . .
C8 C9 C10 120.6(10) . .
C5 C6 C7 121.4(9) . .
C8 C7 C12 119.3(8) . .
C8 C7 C6 121.0(9) . .
C12 C7 C6 119.7(9) . .
C9 C8 C7 120.9(9) . .
C15 C20 C19 122.1(11) . .
C25 C24 C23 118.7(10) . .
O1 C27 C26 123.4(9) . .
O1 C27 C28 115.5(9) . .
C26 C27 C28 121.1(9) . .
C23 C28 C27 120.7(9) . .
C24 C25 C26 121.8(10) . .
C24 C25 C29 119.8(10) . .
C26 C25 C29 118.4(9) . .
C16 C17 C18 119.5(10) . .
C27 C26 C25 118.0(9) . .
C15 C16 C17 122.3(11) . .
C28 C23 C22 121.5(10) . .
C28 C23 C24 119.6(9) . .
C22 C23 C24 118.9(10) . .
C20 C19 C18 120.2(10) . .
C19 C18 C17 116.8(9) . .
C19 C18 C21 122.7(10) . .
C17 C18 C21 120.6(10) . .
C22 C21 C18 179.1(14) . .
C21 C22 C23 177.4(13) . .
C30 C29 C25 175.9(13) . .
C31 C32 C54 118.8(11) . 2_666
C29 C30 C31 178.5(14) . .
C56 C31 C32 119.4(10) 2_666 .
C56 C31 C30 121.2(11) 2_666 .
C32 C31 C30 119.3(11) . .
C27 O1 C33 118.7(8) . .
O1 C33 C34 105.2(8) . .
C38 C37 C36 118.1(9) . .
O3 C36 C35 116.5(10) . .
O3 C36 C37 123.4(10) . .
C35 C36 C37 120.1(10) . .
O2 C38 C39 127.0(9) . .
O2 C38 C37 112.4(9) . .
C39 C38 C37 120.6(9) . .
C39 C34 C35 121.5(10) . .
C39 C34 C33 117.7(9) . .
C35 C34 C33 120.5(9) . .
C36 C35 C34 119.5(10) . .
C34 C39 C38 120.1(10) . .
C38 O2 C40 116.1(8) . .
O2 C40 C41 114.6(9) . .
O3 C47 C48 111.8(9) . .
C49 C48 C53 120.6(11) . .
C49 C48 C47 121.5(10) . .
C53 C48 C47 117.8(10) . .
C52 C53 C48 118.7(12) . .
C48 C49 C50 120.4(13) . .
C51 C50 C49 118.8(14) . .
C52 C51 C50 117.6(11) . .
C53 C52 C51 123.9(13) . .
C36 O3 C47 120.3(8) . .
C3 C2 C1 119.4(10) . .
C1 C14 C13 121.7(9) . .
C2 C3 C4 122.5(9) . .
C14 C1 C2 119.0(9) . .
C14 C1 Pt1 118.8(7) . .
C2 C1 Pt1 122.2(8) . .
C63 P2 C65 116(3) . .
C63 P2 C68 103.7(19) . .
C65 P2 C68 92.5(19) . .
C63 P2 C67 75(2) . .
C65 P2 C67 126.1(18) . .
C68 P2 C67 37.0(16) . .
C63 P2 C66 138(2) . .
C65 P2 C66 38(2) . .
C68 P2 C66 60(2) . .
C67 P2 C66 97(2) . .
C63 P2 Pt1 119.2(8) . .
C65 P2 Pt1 107.1(12) . .
C68 P2 Pt1 115.8(9) . .
C67 P2 Pt1 111.7(12) . .
C66 P2 Pt1 103(2) . .
C55 N1 C54 119.2(9) . .
C55 N1 Pt1 117.9(7) . .
C54 N1 Pt1 122.9(8) . .
N1 C55 C56 122.5(10) . .
C31 C56 C55 118.6(10) 2_666 .
N1 C54 C32 121.5(11) . 2_666
C60 C59 P1 111.5(10) . .
C58 C57 P1 116.1(9) . .
C72 C71 P4 107.7(18) . .
C10 C11 C12 122.9(9) . .
C62 C61 P1 111.9(10) . .
C66 C65 P2 91(2) . .
C82 Cl4 Cl3 53.3(12) . .
C67 C68 P2 90(3) . .
C65 C66 P2 51(3) . .
C82 Cl3 Cl4 55.7(14) . .
Cl2 C81 Cl1 100.8(17) . .
Cl4 C82 Cl3 71.0(12) . .
P2 C63 C64 97(3) . .
C68 C67 P2 53(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C15 C16 1.349(13) .
C15 C20 1.356(13) .
C15 Pt2 2.105(8) .
Pt1 C1 2.022(10) .
Pt1 N1 2.101(8) .
Pt1 P1 2.293(3) .
Pt1 P2 2.301(3) .
Pt2 C10 2.015(10) .
Pt2 P4 2.295(3) .
Pt2 P3 2.298(3) .
P3 C79 1.796(11) .
P3 C77 1.833(13) .
P3 C75 1.840(14) .
P1 C61 1.799(13) .
P1 C57 1.844(12) .
P1 C59 1.846(13) .
C41 C46 1.370(17) .
C41 C42 1.414(17) .
C41 C40 1.513(16) .
C42 C43 1.350(16) .
C46 C45 1.43(2) .
C45 C44 1.39(2) .
C43 C44 1.38(2) .
C79 C80 1.516(15) .
C77 C78 1.49(2) .
C75 C76 1.58(2) .
C73 C74 1.535(16) .
C73 P4 1.834(11) .
C69 C70 1.20(4) .
C69 P4 1.768(19) .
P4 C71 1.80(2) .
C10 C11 1.374(13) .
C10 C9 1.399(14) .
C13 C4 1.404(13) .
C13 C14 1.425(13) .
C13 C12 1.461(13) .
C12 C7 1.420(12) .
C12 C11 1.429(12) .
C5 C6 1.361(14) .
C5 C4 1.423(14) .
C4 C3 1.381(14) .
C9 C8 1.396(14) .
C6 C7 1.410(13) .
C7 C8 1.408(14) .
C20 C19 1.362(13) .
C24 C25 1.380(14) .
C24 C23 1.443(15) .
C27 O1 1.370(12) .
C27 C26 1.398(13) .
C27 C28 1.396(14) .
C28 C23 1.359(15) .
C25 C26 1.400(14) .
C25 C29 1.424(14) .
C17 C16 1.382(14) .
C17 C18 1.415(15) .
C23 C22 1.414(14) .
C19 C18 1.426(14) .
C18 C21 1.405(15) .
C21 C22 1.209(14) .
C29 C30 1.169(15) .
C32 C31 1.400(16) .
C32 C54 1.409(16) 2_666
C30 C31 1.429(15) .
C31 C56 1.389(16) 2_666
O1 C33 1.410(11) .
C33 C34 1.521(14) .
C37 C38 1.419(14) .
C37 C36 1.417(15) .
C36 O3 1.336(12) .
C36 C35 1.373(14) .
C38 O2 1.369(12) .
C38 C39 1.365(14) .
C34 C39 1.364(14) .
C34 C35 1.394(14) .
O2 C40 1.416(13) .
C47 O3 1.436(13) .
C47 C48 1.528(14) .
C48 C49 1.355(15) .
C48 C53 1.373(14) .
C53 C52 1.363(17) .
C49 C50 1.405(17) .
C50 C51 1.42(2) .
C51 C52 1.35(2) .
C2 C3 1.386(14) .
C2 C1 1.406(13) .
C14 C1 1.368(14) .
P2 C63 1.72(3) .
P2 C65 1.85(4) .
P2 C68 1.82(3) .
P2 C67 2.29(6) .
P2 C66 2.38(7) .
N1 C55 1.355(14) .
N1 C54 1.349(14) .
C55 C56 1.395(15) .
C56 C31 1.389(16) 2_666
C54 C32 1.409(16) 2_666
C59 C60 1.49(2) .
C57 C58 1.449(18) .
C71 C72 1.52(5) .
C61 C62 1.50(2) .
C65 C66 1.48(11) .
C64 C63 1.83(6) .
Cl4 C82 2.08(4) .
Cl4 Cl3 2.39(4) .
C68 C67 1.38(6) .
Cl3 C82 2.02(4) .
Cl1 C81 1.81(3) .
Cl2 C81 1.74(3) .
