#------------------------------------------------------------------------------
#$Date: 2018-09-04 16:53:07 +0300 (Tue, 04 Sep 2018) $
#$Revision: 210412 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/36/7103620.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_7103620
loop_
_publ_author_name
'Jiang, Hua'
'Hu, Aiguo'
'Lin, Wenbin'
_publ_section_title
;
 A chiral metallacyclophane for asymmetric catalysis
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   1
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              96
_journal_page_last               97
_journal_paper_doi               10.1039/b208324h
_journal_year                    2003
_chemical_formula_sum            'C76 H94 N0 O7 P4 Pt2'
_chemical_formula_weight         1633.57
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 92.105(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.833(3)
_cell_length_b                   15.047(3)
_cell_length_c                   17.264(4)
_cell_measurement_temperature    173(2)
_cell_volume                     3591.1(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            47248
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    4.032
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1644
_refine_diff_density_max         0.739
_refine_diff_density_min         -1.798
_refine_diff_density_rms         0.164
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.016(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         16306
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0497
_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)+(0.0611P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                13710
_reflns_number_total             16306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208324h.txt
_cod_data_source_block           metallocyclophane
_cod_database_code               7103620
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.94757(2) 0.555062(19) 0.385352(15) 0.02408(8) Uani 1 1 d . . .
Pt2 Pt 0.62362(2) 1.249059(18) -0.067106(15) 0.02167(8) Uani 1 1 d . . .
P1 P 0.94554(17) 0.51412(16) 0.51403(12) 0.0292(5) Uani 1 1 d . . .
P2 P 1.05064(14) 0.44980(14) 0.33673(11) 0.0215(4) Uani 1 1 d . . .
P3 P 0.57397(16) 1.38796(14) -0.02659(11) 0.0243(4) Uani 1 1 d . . .
P4 P 0.61672(17) 1.26935(14) -0.20005(11) 0.0284(5) Uani 1 1 d . . .
O1 O 0.9929(5) 0.6642(5) -0.2428(3) 0.0400(15) Uani 1 1 d . . .
H1A H 0.9436 0.6380 -0.2612 0.060 Uiso 1 1 calc R . .
O2 O 0.7921(4) 0.5500(4) -0.2201(3) 0.0331(13) Uani 1 1 d . . .
H2A H 0.8459 0.5400 -0.1977 0.050 Uiso 1 1 calc R . .
O3 O 0.4625(4) 1.1029(4) 0.5445(4) 0.0357(14) Uani 1 1 d . . .
H3A H 0.5025 1.1434 0.5555 0.054 Uiso 1 1 calc R . .
O4 O 0.6373(5) 1.1878(4) 0.5658(3) 0.0434(17) Uani 1 1 d . . .
H4A H 0.5855 1.1623 0.5766 0.065 Uiso 1 1 calc R . .
O5 O 0.0605(7) 0.3837(7) 0.9038(6) 0.089(3) Uani 1 1 d . . .
O6 O -0.0613(11) 0.4565(6) 0.8446(8) 0.151(7) Uani 1 1 d . . .
O7 O 0.3253(5) 0.0631(6) 0.6517(4) 0.0586(19) Uani 1 1 d . . .
C1 C 0.9130(6) 0.6676(5) -0.1205(4) 0.0253(17) Uani 1 1 d . . .
C2 C 0.9948(6) 0.6585(6) -0.1622(4) 0.0292(18) Uani 1 1 d . . .
C3 C 1.0888(6) 0.6478(6) -0.1253(5) 0.036(2) Uani 1 1 d . . .
H3B H 1.1448 0.6463 -0.1555 0.044 Uiso 1 1 calc R . .
C4 C 1.0971(6) 0.6396(6) -0.0474(5) 0.0330(19) Uani 1 1 d . . .
H4B H 1.1594 0.6321 -0.0233 0.040 Uiso 1 1 calc R . .
C5 C 1.0202(7) 0.6309(5) 0.0800(5) 0.0321(19) Uani 1 1 d . . .
H5A H 1.0821 0.6220 0.1045 0.039 Uiso 1 1 calc R . .
C6 C 0.9396(7) 0.6323(6) 0.1249(5) 0.035(2) Uani 1 1 d . . .
C7 C 0.8483(6) 0.6466(5) 0.0864(4) 0.0265(17) Uani 1 1 d . . .
H7A H 0.7920 0.6471 0.1163 0.032 Uiso 1 1 calc R . .
C8 C 0.8380(6) 0.6595(5) 0.0078(4) 0.0254(17) Uani 1 1 d . . .
H8A H 0.7760 0.6710 -0.0156 0.030 Uiso 1 1 calc R . .
C9 C 0.9218(6) 0.6555(5) -0.0388(4) 0.0228(16) Uani 1 1 d . . .
C10 C 1.0135(6) 0.6421(5) 0.0000(5) 0.0275(17) Uani 1 1 d . . .
C11 C 0.8187(6) 0.6936(5) -0.1589(4) 0.0225(16) Uani 1 1 d . . .
C12 C 0.7647(6) 0.6351(5) -0.2058(4) 0.0285(18) Uani 1 1 d . . .
C13 C 0.6753(6) 0.6627(6) -0.2400(4) 0.0263(17) Uani 1 1 d . . .
H13A H 0.6382 0.6219 -0.2708 0.032 Uiso 1 1 calc R . .
C14 C 0.6411(5) 0.7474(6) -0.2295(4) 0.0285(16) Uani 1 1 d . . .
H14A H 0.5815 0.7647 -0.2541 0.034 Uiso 1 1 calc R . .
C15 C 0.6589(6) 0.8960(6) -0.1716(5) 0.0288(18) Uani 1 1 d . . .
H15A H 0.5997 0.9133 -0.1969 0.035 Uiso 1 1 calc R . .
C16 C 0.7094(6) 0.9583(5) -0.1243(4) 0.0261(17) Uani 1 1 d . . .
C17 C 0.7975(6) 0.9286(6) -0.0884(5) 0.0280(18) Uani 1 1 d . . .
H17A H 0.8332 0.9680 -0.0553 0.034 Uiso 1 1 calc R . .
C18 C 0.8326(6) 0.8448(6) -0.1001(4) 0.0278(18) Uani 1 1 d . . .
H18A H 0.8923 0.8282 -0.0752 0.033 Uiso 1 1 calc R . .
C19 C 0.7831(6) 0.7822(5) -0.1480(4) 0.0227(16) Uani 1 1 d . . .
C20 C 0.6934(5) 0.8092(5) -0.1827(4) 0.0220(16) Uani 1 1 d . . .
C21 C 0.9437(7) 0.6171(6) 0.2082(5) 0.034(2) Uani 1 1 d . . .
C22 C 0.9449(6) 0.5976(6) 0.2766(5) 0.0270(18) Uani 1 1 d . . .
C23 C 0.6759(6) 1.0462(6) -0.1087(4) 0.0313(18) Uani 1 1 d . . .
C24 C 0.6570(6) 1.1243(6) -0.0932(5) 0.0294(18) Uani 1 1 d . . .
C25 C 0.5853(6) 1.0354(5) 0.4702(4) 0.0243(17) Uani 1 1 d . . .
C26 C 0.5119(6) 1.0265(5) 0.5225(5) 0.0278(18) Uani 1 1 d . . .
C27 C 0.4861(6) 0.9447(6) 0.5557(5) 0.033(2) Uani 1 1 d . . .
H27A H 0.4340 0.9417 0.5899 0.039 Uiso 1 1 calc R . .
C28 C 0.5365(6) 0.8698(6) 0.5383(5) 0.034(2) Uani 1 1 d . . .
H28A H 0.5196 0.8149 0.5613 0.041 Uiso 1 1 calc R . .
C29 C 0.6685(6) 0.7954(6) 0.4722(5) 0.0300(18) Uani 1 1 d . . .
H29A H 0.6501 0.7406 0.4947 0.036 Uiso 1 1 calc R . .
C30 C 0.7482(6) 0.7980(6) 0.4264(5) 0.0318(19) Uani 1 1 d . . .
C31 C 0.7701(6) 0.8806(5) 0.3916(5) 0.0275(18) Uani 1 1 d . . .
H31A H 0.8233 0.8839 0.3586 0.033 Uiso 1 1 calc R . .
C32 C 0.7181(6) 0.9547(6) 0.4038(4) 0.0280(18) Uani 1 1 d . . .
H32A H 0.7354 1.0082 0.3787 0.034 Uiso 1 1 calc R . .
C33 C 0.6384(5) 0.9549(5) 0.4529(4) 0.0226(16) Uani 1 1 d . . .
C34 C 0.6137(6) 0.8727(5) 0.4864(4) 0.0263(17) Uani 1 1 d . . .
C35 C 0.6129(6) 1.1239(5) 0.4382(4) 0.0239(18) Uani 1 1 d . . .
C36 C 0.6434(6) 1.1936(5) 0.4869(4) 0.0268(17) Uani 1 1 d . . .
C37 C 0.6824(6) 1.2725(5) 0.4597(5) 0.0290(18) Uani 1 1 d . . .
H37A H 0.7041 1.3170 0.4953 0.035 Uiso 1 1 calc R . .
C38 C 0.6895(6) 1.2860(6) 0.3815(5) 0.0308(18) Uani 1 1 d . . .
H38A H 0.7172 1.3394 0.3632 0.037 Uiso 1 1 calc R . .
C39 C 0.6599(5) 1.2352(5) 0.2477(4) 0.0263(17) Uani 1 1 d . . .
H39A H 0.6861 1.2896 0.2301 0.032 Uiso 1 1 calc R . .
C40 C 0.6266(6) 1.1724(5) 0.1937(4) 0.0222(17) Uani 1 1 d . . .
C41 C 0.5862(6) 1.0927(5) 0.2217(5) 0.0273(17) Uani 1 1 d . . .
H41A H 0.5628 1.0491 0.1860 0.033 Uiso 1 1 calc R . .
C42 C 0.5803(5) 1.0775(5) 0.3007(4) 0.0241(17) Uani 1 1 d . . .
H42A H 0.5518 1.0240 0.3181 0.029 Uiso 1 1 calc R . .
C43 C 0.6155(5) 1.1395(5) 0.3552(4) 0.0205(16) Uani 1 1 d . . .
C44 C 0.6554(6) 1.2196(5) 0.3272(5) 0.0271(17) Uani 1 1 d . . .
C45 C 0.8090(6) 0.7218(5) 0.4162(5) 0.0294(18) Uani 1 1 d . . .
C46 C 0.8610(7) 0.6589(6) 0.4080(5) 0.034(2) Uani 1 1 d . . .
C47 C 0.6313(6) 1.1904(6) 0.1116(5) 0.0273(18) Uani 1 1 d . . .
C48 C 0.6324(6) 1.2126(5) 0.0443(5) 0.0254(17) Uani 1 1 d . . .
C49 C 1.0572(7) 0.5473(8) 0.5663(5) 0.048(2) Uani 1 1 d . . .
H49A H 1.0518 0.5326 0.6219 0.058 Uiso 1 1 calc R . .
H49B H 1.1118 0.5127 0.5463 0.058 Uiso 1 1 calc R . .
C50 C 1.0790(9) 0.6467(7) 0.5583(7) 0.064(3) Uani 1 1 d . . .
H50A H 1.1395 0.6608 0.5871 0.096 Uiso 1 1 calc R . .
H50B H 1.0260 0.6814 0.5794 0.096 Uiso 1 1 calc R . .
H50C H 1.0855 0.6615 0.5035 0.096 Uiso 1 1 calc R . .
C51 C 0.8529(7) 0.5647(8) 0.5706(5) 0.045(2) Uani 1 1 d . . .
H51A H 0.8669 0.5516 0.6260 0.054 Uiso 1 1 calc R . .
H51B H 0.8561 0.6300 0.5640 0.054 Uiso 1 1 calc R . .
C52 C 0.7503(9) 0.5339(11) 0.5493(7) 0.079(4) Uani 1 1 d . . .
H52A H 0.7045 0.5645 0.5821 0.118 Uiso 1 1 calc R . .
H52B H 0.7455 0.4696 0.5573 0.118 Uiso 1 1 calc R . .
H52C H 0.7350 0.5478 0.4948 0.118 Uiso 1 1 calc R . .
C53 C 0.9369(9) 0.3940(7) 0.5377(6) 0.050(3) Uani 1 1 d . . .
H53A H 0.8833 0.3681 0.5056 0.060 Uiso 1 1 calc R . .
H53B H 0.9974 0.3647 0.5223 0.060 Uiso 1 1 calc R . .
C54 C 0.9206(10) 0.3709(8) 0.6217(6) 0.065(4) Uani 1 1 d . . .
H54A H 0.9166 0.3062 0.6274 0.098 Uiso 1 1 calc R . .
H54B H 0.8601 0.3980 0.6377 0.098 Uiso 1 1 calc R . .
H54C H 0.9746 0.3936 0.6544 0.098 Uiso 1 1 calc R . .
C55 C 0.9975(6) 0.3930(6) 0.2514(5) 0.0315(19) Uani 1 1 d . . .
H55A H 0.9933 0.4353 0.2074 0.038 Uiso 1 1 calc R . .
H55B H 1.0405 0.3436 0.2368 0.038 Uiso 1 1 calc R . .
C56 C 0.8947(7) 0.3555(7) 0.2659(6) 0.047(3) Uani 1 1 d . . .
H56A H 0.8694 0.3255 0.2190 0.071 Uiso 1 1 calc R . .
H56B H 0.8514 0.4044 0.2790 0.071 Uiso 1 1 calc R . .
H56C H 0.8986 0.3129 0.3089 0.071 Uiso 1 1 calc R . .
C57 C 1.1590(6) 0.5007(6) 0.2984(5) 0.0310(19) Uani 1 1 d . . .
H57A H 1.1948 0.4555 0.2692 0.037 Uiso 1 1 calc R . .
H57B H 1.1396 0.5488 0.2619 0.037 Uiso 1 1 calc R . .
C58 C 1.2251(7) 0.5386(8) 0.3622(6) 0.056(3) Uani 1 1 d . . .
H58A H 1.2821 0.5652 0.3394 0.084 Uiso 1 1 calc R . .
H58B H 1.2455 0.4910 0.3979 0.084 Uiso 1 1 calc R . .
H58C H 1.1903 0.5842 0.3906 0.084 Uiso 1 1 calc R . .
C59 C 1.1012(6) 0.3593(6) 0.3970(4) 0.0278(17) Uani 1 1 d . . .
H59A H 1.1263 0.3850 0.4466 0.033 Uiso 1 1 calc R . .
H59B H 1.0480 0.3182 0.4092 0.033 Uiso 1 1 calc R . .
C60 C 1.1813(6) 0.3059(6) 0.3621(5) 0.034(2) Uani 1 1 d . . .
H60A H 1.2032 0.2598 0.3988 0.051 Uiso 1 1 calc R . .
H60B H 1.2355 0.3453 0.3510 0.051 Uiso 1 1 calc R . .
H60C H 1.1570 0.2779 0.3140 0.051 Uiso 1 1 calc R . .
C61 C 0.4420(6) 1.3988(6) -0.0450(5) 0.035(2) Uani 1 1 d . . .
H61A H 0.4182 1.4521 -0.0181 0.042 Uiso 1 1 calc R . .
H61B H 0.4282 1.4065 -0.1013 0.042 Uiso 1 1 calc R . .
C62 C 0.3891(7) 1.3165(6) -0.0164(6) 0.044(2) Uani 1 1 d . . .
H62A H 0.3193 1.3237 -0.0266 0.067 Uiso 1 1 calc R . .
H62B H 0.4022 1.3093 0.0394 0.067 Uiso 1 1 calc R . .
H62C H 0.4117 1.2639 -0.0438 0.067 Uiso 1 1 calc R . .
C63 C 0.5881(8) 1.4116(7) 0.0769(5) 0.042(2) Uani 1 1 d . . .
H63A H 0.5517 1.4665 0.0882 0.050 Uiso 1 1 calc R . .
H63B H 0.5588 1.3624 0.1060 0.050 Uiso 1 1 calc R . .
C64 C 0.6920(8) 1.4235(7) 0.1061(6) 0.055(3) Uani 1 1 d . . .
H64A H 0.6934 1.4345 0.1621 0.083 Uiso 1 1 calc R . .
H64B H 0.7208 1.4740 0.0797 0.083 Uiso 1 1 calc R . .
H64C H 0.7288 1.3694 0.0955 0.083 Uiso 1 1 calc R . .
C65 C 0.6244(6) 1.4899(5) -0.0700(4) 0.0282(18) Uani 1 1 d . . .
H65A H 0.6958 1.4878 -0.0635 0.034 Uiso 1 1 calc R . .
H65B H 0.6082 1.4894 -0.1263 0.034 Uiso 1 1 calc R . .
C66 C 0.5894(6) 1.5770(5) -0.0366(5) 0.034(2) Uani 1 1 d . . .
H66A H 0.6195 1.6267 -0.0634 0.051 Uiso 1 1 calc R . .
H66B H 0.6072 1.5796 0.0188 0.051 Uiso 1 1 calc R . .
H66C H 0.5189 1.5808 -0.0438 0.051 Uiso 1 1 calc R . .
C67 C 0.5207(8) 1.2037(8) -0.2470(6) 0.058(3) Uani 1 1 d . . .
H67A H 0.5298 1.2030 -0.3036 0.070 Uiso 1 1 calc R . .
H67B H 0.5252 1.1417 -0.2280 0.070 Uiso 1 1 calc R . .
C68 C 0.4206(8) 1.2404(13) -0.2312(8) 0.101(6) Uani 1 1 d . . .
H68A H 0.3712 1.2033 -0.2575 0.152 Uiso 1 1 calc R . .
H68B H 0.4154 1.3014 -0.2507 0.152 Uiso 1 1 calc R . .
H68C H 0.4108 1.2400 -0.1752 0.152 Uiso 1 1 calc R . .
C69 C 0.5997(8) 1.3798(7) -0.2458(5) 0.044(2) Uani 1 1 d . . .
H69A H 0.5401 1.4066 -0.2261 0.053 Uiso 1 1 calc R . .
H69B H 0.6545 1.4182 -0.2288 0.053 Uiso 1 1 calc R . .
C70 C 0.5924(9) 1.3808(8) -0.3337(5) 0.059(3) Uani 1 1 d . . .
H70A H 0.5840 1.4421 -0.3519 0.089 Uiso 1 1 calc R . .
H70B H 0.5368 1.3450 -0.3516 0.089 Uiso 1 1 calc R . .
H70C H 0.6517 1.3560 -0.3543 0.089 Uiso 1 1 calc R . .
C71 C 0.7282(7) 1.2288(7) -0.2426(5) 0.043(3) Uani 1 1 d . . .
H71A H 0.7335 1.1640 -0.2335 0.051 Uiso 1 1 calc R . .
H71B H 0.7235 1.2384 -0.2993 0.051 Uiso 1 1 calc R . .
C72 C 0.8173(7) 1.2727(8) -0.2109(6) 0.054(3) Uani 1 1 d . . .
H72A H 0.8738 1.2481 -0.2360 0.080 Uiso 1 1 calc R . .
H72B H 0.8236 1.2622 -0.1549 0.080 Uiso 1 1 calc R . .
H72C H 0.8135 1.3367 -0.2208 0.080 Uiso 1 1 calc R . .
C73 C -0.0247(12) 0.4180(9) 0.9038(11) 0.088(5) Uani 1 1 d . . .
C74 C -0.0766(10) 0.4109(10) 0.9777(11) 0.098(6) Uani 1 1 d . . .
H74A H -0.1401 0.4393 0.9715 0.147 Uiso 1 1 calc R . .
H74B H -0.0388 0.4406 1.0193 0.147 Uiso 1 1 calc R . .
H74C H -0.0850 0.3481 0.9910 0.147 Uiso 1 1 calc R . .
C75 C 0.1095(17) 0.3850(14) 0.8285(10) 0.128(7) Uani 1 1 d . . .
H75A H 0.1147 0.3233 0.8092 0.154 Uiso 1 1 calc R . .
H75B H 0.0690 0.4188 0.7903 0.154 Uiso 1 1 calc R . .
C76 C 0.2010(16) 0.4224(19) 0.8332(13) 0.166(11) Uani 1 1 d . . .
H76A H 0.2287 0.4225 0.7818 0.250 Uiso 1 1 calc R . .
H76B H 0.2426 0.3876 0.8690 0.250 Uiso 1 1 calc R . .
H76C H 0.1966 0.4836 0.8522 0.250 Uiso 1 1 calc R . .
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'
Pt Pt -1.7033 8.3905 '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'
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
C22 Pt1 C46 86.7(3) . . ?
C22 Pt1 P1 176.2(2) . . ?
C46 Pt1 P1 89.5(3) . . ?
C22 Pt1 P2 82.4(2) . . ?
C46 Pt1 P2 168.9(3) . . ?
P1 Pt1 P2 101.33(7) . . ?
C24 Pt2 C48 87.3(3) . . ?
C24 Pt2 P4 84.3(2) . . ?
C48 Pt2 P4 171.6(2) . . ?
C24 Pt2 P3 173.7(3) . . ?
C48 Pt2 P3 88.0(2) . . ?
P4 Pt2 P3 100.29(7) . . ?
C51 P1 C49 102.8(5) . . ?
C51 P1 C53 103.8(5) . . ?
C49 P1 C53 102.5(6) . . ?
C51 P1 Pt1 116.2(3) . . ?
C49 P1 Pt1 111.2(4) . . ?
C53 P1 Pt1 118.4(3) . . ?
C57 P2 C55 102.3(4) . . ?
C57 P2 C59 102.4(4) . . ?
C55 P2 C59 104.1(4) . . ?
C57 P2 Pt1 111.7(3) . . ?
C55 P2 Pt1 112.2(3) . . ?
C59 P2 Pt1 122.0(2) . . ?
C63 P3 C61 102.8(4) . . ?
C63 P3 C65 101.9(4) . . ?
C61 P3 C65 104.0(4) . . ?
C63 P3 Pt2 116.7(3) . . ?
C61 P3 Pt2 109.2(3) . . ?
C65 P3 Pt2 120.3(3) . . ?
C67 P4 C71 104.5(5) . . ?
C67 P4 C69 102.6(5) . . ?
C71 P4 C69 102.9(5) . . ?
C67 P4 Pt2 111.9(4) . . ?
C71 P4 Pt2 110.4(3) . . ?
C69 P4 Pt2 122.8(3) . . ?
C73 O5 C75 116.2(14) . . ?
C2 C1 C9 117.8(8) . . ?
C2 C1 C11 121.2(7) . . ?
C9 C1 C11 121.0(7) . . ?
C1 C2 O1 122.2(8) . . ?
C1 C2 C3 122.0(7) . . ?
O1 C2 C3 115.7(7) . . ?
C4 C3 C2 119.6(8) . . ?
C3 C4 C10 121.5(8) . . ?
C6 C5 C10 121.9(8) . . ?
C5 C6 C7 117.5(8) . . ?
C5 C6 C21 123.3(8) . . ?
C7 C6 C21 119.2(8) . . ?
C8 C7 C6 122.8(8) . . ?
C7 C8 C9 119.4(7) . . ?
C1 C9 C10 121.7(7) . . ?
C1 C9 C8 120.5(7) . . ?
C10 C9 C8 117.7(7) . . ?
C5 C10 C9 120.6(8) . . ?
C5 C10 C4 122.3(8) . . ?
C9 C10 C4 117.1(7) . . ?
C12 C11 C19 118.9(7) . . ?
C12 C11 C1 122.2(7) . . ?
C19 C11 C1 118.9(7) . . ?
O2 C12 C11 123.5(8) . . ?
O2 C12 C13 116.5(7) . . ?
C11 C12 C13 119.9(8) . . ?
C14 C13 C12 121.2(7) . . ?
C13 C14 C20 120.9(7) . . ?
C20 C15 C16 122.2(8) . . ?
C15 C16 C17 116.2(7) . . ?
C15 C16 C23 124.5(8) . . ?
C17 C16 C23 119.3(7) . . ?
C18 C17 C16 122.0(8) . . ?
C17 C18 C19 122.2(8) . . ?
C18 C19 C20 117.0(7) . . ?
C18 C19 C11 122.3(7) . . ?
C20 C19 C11 120.6(7) . . ?
C15 C20 C14 121.3(8) . . ?
C15 C20 C19 120.3(7) . . ?
C14 C20 C19 118.4(7) . . ?
C22 C21 C6 174.9(10) . . ?
C21 C22 Pt1 175.1(8) . . ?
C24 C23 C16 173.2(9) . . ?
C23 C24 Pt2 178.6(8) . . ?
C26 C25 C33 116.1(7) . . ?
C26 C25 C35 121.9(7) . . ?
C33 C25 C35 121.9(6) . . ?
C25 C26 O3 118.2(7) . . ?
C25 C26 C27 123.4(7) . . ?
O3 C26 C27 118.4(7) . . ?
C28 C27 C26 119.6(8) . . ?
C27 C28 C34 121.0(8) . . ?
C30 C29 C34 121.3(8) . . ?
C29 C30 C31 117.0(8) . . ?
C29 C30 C45 122.1(8) . . ?
C31 C30 C45 120.9(8) . . ?
C32 C31 C30 122.5(8) . . ?
C31 C32 C33 121.8(8) . . ?
C34 C33 C32 116.7(7) . . ?
C34 C33 C25 120.9(7) . . ?
C32 C33 C25 122.4(7) . . ?
C33 C34 C29 120.7(7) . . ?
C33 C34 C28 119.0(7) . . ?
C29 C34 C28 120.3(7) . . ?
C36 C35 C43 117.0(7) . . ?
C36 C35 C25 121.4(7) . . ?
C43 C35 C25 121.5(7) . . ?
O4 C36 C37 115.3(7) . . ?
O4 C36 C35 121.4(7) . . ?
C37 C36 C35 123.3(7) . . ?
C38 C37 C36 120.0(7) . . ?
C37 C38 C44 120.3(8) . . ?
C40 C39 C44 121.2(7) . . ?
C39 C40 C41 118.1(7) . . ?
C39 C40 C47 120.2(7) . . ?
C41 C40 C47 121.7(7) . . ?
C42 C41 C40 120.9(7) . . ?
C41 C42 C43 121.2(7) . . ?
C42 C43 C44 117.9(7) . . ?
C42 C43 C35 122.3(7) . . ?
C44 C43 C35 119.8(7) . . ?
C39 C44 C43 120.6(7) . . ?
C39 C44 C38 120.0(7) . . ?
C43 C44 C38 119.4(7) . . ?
C46 C45 C30 179.0(10) . . ?
C45 C46 Pt1 175.6(8) . . ?
C48 C47 C40 174.4(9) . . ?
C47 C48 Pt2 175.9(7) . . ?
C50 C49 P1 112.8(8) . . ?
C52 C51 P1 114.4(8) . . ?
C54 C53 P1 116.5(8) . . ?
C56 C55 P2 112.3(6) . . ?
C58 C57 P2 112.0(6) . . ?
C60 C59 P2 116.0(6) . . ?
C62 C61 P3 110.8(7) . . ?
C64 C63 P3 114.5(7) . . ?
C66 C65 P3 115.5(5) . . ?
C68 C67 P4 112.1(9) . . ?
C70 C69 P4 116.1(7) . . ?
C72 C71 P4 113.8(7) . . ?
O6 C73 O5 122(2) . . ?
O6 C73 C74 122.2(17) . . ?
O5 C73 C74 116.2(14) . . ?
C76 C75 O5 113.5(17) . . ?
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 C22 1.983(8) . ?
Pt1 C46 2.016(9) . ?
Pt1 P1 2.306(2) . ?
Pt1 P2 2.310(2) . ?
Pt2 C24 1.989(9) . ?
Pt2 C48 1.999(8) . ?
Pt2 P4 2.314(2) . ?
Pt2 P3 2.316(2) . ?
P1 C51 1.808(10) . ?
P1 C49 1.829(9) . ?
P1 C53 1.858(10) . ?
P2 C57 1.829(8) . ?
P2 C55 1.833(8) . ?
P2 C59 1.837(8) . ?
P3 C63 1.825(9) . ?
P3 C61 1.848(9) . ?
P3 C65 1.855(8) . ?
P4 C67 1.821(11) . ?
P4 C71 1.836(9) . ?
P4 C69 1.851(10) . ?
O1 C2 1.394(10) . ?
O2 C12 1.361(10) . ?
O3 C26 1.397(9) . ?
O4 C36 1.371(10) . ?
O5 C73 1.287(17) . ?
O5 C75 1.489(19) . ?
O6 C73 1.265(17) . ?
C1 C2 1.370(11) . ?
C1 C9 1.423(11) . ?
C1 C11 1.493(11) . ?
C2 C3 1.436(12) . ?
C3 C4 1.351(12) . ?
C4 C10 1.441(11) . ?
C5 C6 1.381(13) . ?
C5 C10 1.392(11) . ?
C6 C7 1.422(12) . ?
C6 C21 1.454(12) . ?
C7 C8 1.374(10) . ?
C8 C9 1.436(11) . ?
C9 C10 1.427(11) . ?
C11 C12 1.395(11) . ?
C11 C19 1.436(10) . ?
C12 C13 1.412(12) . ?
C13 C14 1.374(12) . ?
C14 C20 1.414(11) . ?
C15 C20 1.406(11) . ?
C15 C16 1.412(12) . ?
C16 C17 1.420(12) . ?
C16 C23 1.430(12) . ?
C17 C18 1.368(12) . ?
C18 C19 1.414(11) . ?
C19 C20 1.418(11) . ?
C21 C22 1.217(12) . ?
C23 C24 1.235(12) . ?
C25 C26 1.391(11) . ?
C25 C33 1.454(10) . ?
C25 C35 1.496(11) . ?
C26 C27 1.408(12) . ?
C27 C28 1.363(12) . ?
C28 C34 1.421(11) . ?
C29 C30 1.382(12) . ?
C29 C34 1.414(11) . ?
C30 C31 1.418(12) . ?
C30 C45 1.436(11) . ?
C31 C32 1.346(11) . ?
C32 C33 1.415(11) . ?
C33 C34 1.412(11) . ?
C35 C36 1.399(11) . ?
C35 C43 1.454(10) . ?
C36 C37 1.392(11) . ?
C37 C38 1.372(12) . ?
C38 C44 1.438(11) . ?
C39 C40 1.394(11) . ?
C39 C44 1.396(11) . ?
C40 C41 1.415(11) . ?
C40 C47 1.447(11) . ?
C41 C42 1.388(11) . ?
C42 C43 1.400(10) . ?
C43 C44 1.418(11) . ?
C45 C46 1.200(12) . ?
C47 C48 1.210(11) . ?
C49 C50 1.534(16) . ?
C51 C52 1.525(16) . ?
C53 C54 1.516(13) . ?
C55 C56 1.560(12) . ?
C57 C58 1.517(12) . ?
C59 C60 1.511(11) . ?
C61 C62 1.529(12) . ?
C63 C64 1.516(14) . ?
C65 C66 1.517(11) . ?
C67 C68 1.525(17) . ?
C69 C70 1.516(12) . ?
C71 C72 1.486(14) . ?
C73 C74 1.49(2) . ?
C75 C76 1.39(3) . ?
