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#$Date: 2022-09-15 02:29:21 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/07/4100775.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_4100775
loop_
_publ_author_name
'Partha Sarathi Mukherjee'
'Neeladri Das'
'Yury K. Kryschenko'
'Atta M. Arif'
'Peter J. Stang'
_publ_section_title
;
Design, Synthesis, and Crystallographic Studies of Neutral Platinum-Based
Macrocycles Formed via Self-Assembly
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2464
_journal_page_last               2473
_journal_paper_doi               10.1021/ja039235b
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C107 H155 Cl9 N4 O8 P8 Pt4'
_chemical_formula_weight         2972.52
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                110.7639(15)
_cell_angle_beta                 92.4544(21)
_cell_angle_gamma                102.6123(18)
_cell_formula_units_Z            1
_cell_length_a                   10.2370(3)
_cell_length_b                   15.5079(4)
_cell_length_c                   21.7184(7)
_cell_measurement_temperature    150(1)
_cell_volume                     3118.72(16)
_diffrn_ambient_temperature      150(1)
_exptl_crystal_density_diffrn    1.583
_cod_database_code               4100775
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt -0.00752(3) 0.16882(2) 0.833680(16) 0.02339(9) Uani 1 1 d . . .
Pt2 Pt 1.22220(3) 0.20088(2) 0.302528(16) 0.02345(9) Uani 1 1 d . . .
P1 P -0.1165(2) 0.28048(17) 0.82402(14) 0.0356(6) Uani 1 1 d . . .
P2 P 0.1264(2) 0.08188(16) 0.85938(12) 0.0270(5) Uani 1 1 d . . .
P3 P 1.1739(2) 0.29763(16) 0.24876(11) 0.0267(5) Uani 1 1 d . . .
P4 P 1.2797(2) 0.12335(17) 0.36752(12) 0.0331(5) Uani 1 1 d . . .
O1 O 0.1210(5) 0.1803(4) 0.7608(3) 0.0293(13) Uani 1 1 d . . .
O2 O 0.2271(7) 0.3317(5) 0.8209(4) 0.054(2) Uani 1 1 d . . .
O3 O 1.0528(5) 0.2113(4) 0.3557(3) 0.0294(13) Uani 1 1 d . . .
O4 O 1.1382(7) 0.3648(5) 0.4206(4) 0.0533(19) Uani 1 1 d . . .
N1 N 0.5837(9) 0.2188(7) 0.5748(5) 0.051(2) Uani 1 1 d . . .
N2 N 0.6591(10) 0.2929(6) 0.5844(5) 0.055(2) Uani 1 1 d . . .
C1 C 0.2133(8) 0.2573(7) 0.7727(5) 0.034(2) Uani 1 1 d . . .
C2 C 0.3082(8) 0.2496(7) 0.7213(5) 0.032(2) Uani 1 1 d . . .
C3 C 0.2860(9) 0.1720(7) 0.6632(5) 0.036(2) Uani 1 1 d . . .
H3 H 0.2077 0.1214 0.6549 0.043 Uiso 1 1 calc R . .
C4 C 0.3753(9) 0.1648(8) 0.6156(5) 0.039(2) Uani 1 1 d . . .
H4 H 0.3563 0.1110 0.5751 0.047 Uiso 1 1 calc R . .
C5 C 0.4908(10) 0.2363(8) 0.6281(5) 0.045(3) Uani 1 1 d . . .
C6 C 0.5170(9) 0.3154(8) 0.6872(6) 0.046(3) Uani 1 1 d . . .
H6 H 0.5969 0.3649 0.6961 0.055 Uiso 1 1 calc R . .
C7 C 0.4247(9) 0.3216(7) 0.7338(5) 0.041(2) Uani 1 1 d . . .
H7 H 0.4424 0.3756 0.7742 0.050 Uiso 1 1 calc R . .
C8 C 0.7544(11) 0.2830(10) 0.5332(6) 0.055(3) Uani 1 1 d . . .
C9 C 0.7777(11) 0.1960(10) 0.4938(6) 0.058(3) Uani 1 1 d . . .
H9 H 0.7313 0.1383 0.4975 0.069 Uiso 1 1 calc R . .
C10 C 0.8713(10) 0.1961(8) 0.4487(6) 0.049(3) Uani 1 1 d . . .
H10 H 0.8854 0.1378 0.4193 0.059 Uiso 1 1 calc R . .
C11 C 0.9433(9) 0.2820(7) 0.4473(4) 0.037(2) Uani 1 1 d . . .
C12 C 0.9144(12) 0.3636(9) 0.4877(6) 0.064(3) Uani 1 1 d . . .
H12 H 0.9612 0.4221 0.4852 0.077 Uiso 1 1 calc R . .
C13 C 0.8210(14) 0.3664(10) 0.5321(7) 0.077(4) Uani 1 1 d . . .
H13 H 0.8051 0.4248 0.5604 0.093 Uiso 1 1 calc R . .
C14 C 1.0545(9) 0.2882(7) 0.4045(4) 0.034(2) Uani 1 1 d . . .
C15 C 1.3791(8) 0.1798(6) 0.2520(4) 0.0277(18) Uani 1 1 d . . .
C16 C 1.5009(8) 0.2477(6) 0.2706(5) 0.034(2) Uani 1 1 d . . .
H16 H 1.5122 0.3015 0.3107 0.040 Uiso 1 1 calc R . .
C17 C 1.6111(8) 0.2406(6) 0.2320(5) 0.034(2) Uani 1 1 d . . .
H17 H 1.6932 0.2889 0.2469 0.041 Uiso 1 1 calc R . .
C18 C 1.5982(8) 0.1655(6) 0.1748(5) 0.033(2) Uani 1 1 d . . .
H18 H 1.6698 0.1628 0.1483 0.039 Uiso 1 1 calc R . .
C19 C 1.4774(7) 0.0892(6) 0.1534(4) 0.0263(18) Uani 1 1 d . . .
C20 C 1.4620(8) 0.0108(6) 0.0946(4) 0.0270(18) Uani 1 1 d . . .
H20 H 1.5314 0.0098 0.0669 0.032 Uiso 1 1 calc R . .
C21 C 1.3488(8) -0.0668(6) 0.0745(4) 0.0246(17) Uani 1 1 d . . .
C22 C 1.3325(8) -0.1437(6) 0.0133(4) 0.0304(19) Uani 1 1 d . . .
H22 H 1.4018 -0.1455 -0.0145 0.037 Uiso 1 1 calc R . .
C23 C 1.2174(8) -0.2157(6) -0.0061(4) 0.0315(19) Uani 1 1 d . . .
H23 H 1.2029 -0.2641 -0.0492 0.038 Uiso 1 1 calc R . .
C24 C 1.1193(8) -0.2182(6) 0.0380(4) 0.0296(19) Uani 1 1 d . . .
H24 H 1.0403 -0.2693 0.0234 0.036 Uiso 1 1 calc R . .
C25 C 1.1336(7) -0.1499(5) 0.1008(4) 0.0241(17) Uani 1 1 d . . .
C26 C 1.2461(7) -0.0679(5) 0.1183(4) 0.0212(16) Uani 1 1 d . . .
C27 C 1.2602(7) 0.0133(6) 0.1754(4) 0.0240(17) Uani 1 1 d . . .
H27 H 1.1914 0.0142 0.2035 0.029 Uiso 1 1 calc R . .
C28 C 1.3704(7) 0.0946(6) 0.1943(4) 0.0236(17) Uani 1 1 d . . .
C29 C -0.0431(12) 0.3947(7) 0.8956(6) 0.055(3) Uani 1 1 d . . .
H29A H -0.0634 0.3843 0.9369 0.066 Uiso 1 1 calc R . .
H29B H 0.0563 0.4096 0.8967 0.066 Uiso 1 1 calc R . .
C30 C -0.0893(15) 0.4809(8) 0.8966(7) 0.079(4) Uani 1 1 d . . .
H30A H -0.0559 0.4996 0.8604 0.118 Uiso 1 1 calc R . .
H30B H -0.0539 0.5335 0.9392 0.118 Uiso 1 1 calc R . .
H30C H -0.1882 0.4657 0.8908 0.118 Uiso 1 1 calc R . .
C31 C -0.2978(10) 0.2598(7) 0.8316(6) 0.047(3) Uani 1 1 d . . .
H31A H -0.3108 0.2577 0.8760 0.056 Uiso 1 1 calc R . .
H31B H -0.3294 0.3145 0.8289 0.056 Uiso 1 1 calc R . .
C32 C -0.3839(10) 0.1698(7) 0.7798(6) 0.051(3) Uani 1 1 d . . .
H32A H -0.3777 0.1732 0.7358 0.076 Uiso 1 1 calc R . .
H32B H -0.4780 0.1622 0.7886 0.076 Uiso 1 1 calc R . .
H32C H -0.3521 0.1152 0.7812 0.076 Uiso 1 1 calc R . .
C33 C -0.0926(13) 0.3150(9) 0.7528(6) 0.059(3) Uani 1 1 d . . .
H33A H -0.1534 0.3565 0.7524 0.070 Uiso 1 1 calc R . .
H33B H 0.0012 0.3538 0.7593 0.070 Uiso 1 1 calc R . .
C34 C -0.1172(13) 0.2361(9) 0.6860(6) 0.065(3) Uani 1 1 d . . .
H34A H -0.0529 0.1970 0.6841 0.098 Uiso 1 1 calc R . .
H34B H -0.1052 0.2631 0.6515 0.098 Uiso 1 1 calc R . .
H34C H -0.2095 0.1965 0.6786 0.098 Uiso 1 1 calc R . .
C35 C 0.1362(9) -0.0291(6) 0.7936(5) 0.038(2) Uani 1 1 d . . .
H35A H 0.1760 -0.0664 0.8145 0.046 Uiso 1 1 calc R . .
H35B H 0.0430 -0.0664 0.7736 0.046 Uiso 1 1 calc R . .
C36 C 0.2149(11) -0.0203(8) 0.7392(5) 0.051(3) Uani 1 1 d . . .
H36A H 0.1829 0.0216 0.7206 0.077 Uiso 1 1 calc R . .
H36B H 0.2028 -0.0834 0.7043 0.077 Uiso 1 1 calc R . .
H36C H 0.3108 0.0066 0.7568 0.077 Uiso 1 1 calc R . .
C37 C 0.3007(8) 0.1508(7) 0.8824(5) 0.037(2) Uani 1 1 d . . .
H37A H 0.3565 0.1123 0.8935 0.045 Uiso 1 1 calc R . .
H37B H 0.3335 0.1646 0.8438 0.045 Uiso 1 1 calc R . .
C38 C 0.3197(12) 0.2448(8) 0.9415(6) 0.063(3) Uani 1 1 d . . .
H38A H 0.2582 0.2807 0.9326 0.095 Uiso 1 1 calc R . .
H38B H 0.4132 0.2824 0.9482 0.095 Uiso 1 1 calc R . .
H38C H 0.2999 0.2317 0.9815 0.095 Uiso 1 1 calc R . .
C39 C 0.0812(9) 0.0459(8) 0.9279(5) 0.041(2) Uani 1 1 d . . .
H39A H 0.0698 0.1024 0.9649 0.049 Uiso 1 1 calc R . .
H39B H -0.0078 -0.0009 0.9136 0.049 Uiso 1 1 calc R . .
C40 C 0.1783(11) 0.0024(9) 0.9551(6) 0.056(3) Uani 1 1 d . . .
H40A H 0.1897 -0.0546 0.9196 0.085 Uiso 1 1 calc R . .
H40B H 0.1418 -0.0149 0.9913 0.085 Uiso 1 1 calc R . .
H40C H 0.2659 0.0489 0.9720 0.085 Uiso 1 1 calc R . .
C41 C 0.9957(9) 0.2802(8) 0.2253(6) 0.048(3) Uani 1 1 d . . .
H41A H 0.9594 0.2139 0.1935 0.057 Uiso 1 1 calc R . .
H41B H 0.9498 0.2875 0.2654 0.057 Uiso 1 1 calc R . .
C42 C 0.9582(10) 0.3476(8) 0.1937(6) 0.046(3) Uani 1 1 d . . .
H42A H 0.9840 0.4131 0.2264 0.069 Uiso 1 1 calc R . .
H42B H 0.8606 0.3289 0.1796 0.069 Uiso 1 1 calc R . .
H42C H 1.0062 0.3437 0.1551 0.069 Uiso 1 1 calc R . .
C43 C 1.2253(10) 0.4250(7) 0.3022(6) 0.048(3) Uani 1 1 d . . .
H43A H 1.2184 0.4629 0.2744 0.058 Uiso 1 1 calc R . .
H43B H 1.1612 0.4384 0.3352 0.058 Uiso 1 1 calc R . .
C44 C 1.3646(11) 0.4572(7) 0.3382(6) 0.051(3) Uani 1 1 d . . .
H44A H 1.3710 0.4234 0.3683 0.077 Uiso 1 1 calc R . .
H44B H 1.3858 0.5259 0.3639 0.077 Uiso 1 1 calc R . .
H44C H 1.4290 0.4435 0.3061 0.077 Uiso 1 1 calc R . .
C45 C 1.2512(11) 0.2938(8) 0.1746(5) 0.050(3) Uani 1 1 d . . .
H45A H 1.2393 0.3485 0.1634 0.060 Uiso 1 1 calc R . .
H45B H 1.3494 0.3016 0.1843 0.060 Uiso 1 1 calc R . .
C46 C 1.1945(14) 0.2026(9) 0.1141(5) 0.067(4) Uani 1 1 d . . .
H46A H 1.1989 0.1475 0.1256 0.100 Uiso 1 1 calc R . .
H46B H 1.2479 0.2030 0.0778 0.100 Uiso 1 1 calc R . .
H46C H 1.1004 0.1985 0.1001 0.100 Uiso 1 1 calc R . .
C47 C 1.1386(11) 0.0258(8) 0.3644(6) 0.052(3) Uani 1 1 d . . .
H47A H 1.0540 0.0414 0.3536 0.063 Uiso 1 1 calc R . .
H47B H 1.1447 -0.0321 0.3271 0.063 Uiso 1 1 calc R . .
C48 C 1.1261(13) 0.0009(9) 0.4267(7) 0.071(4) Uani 1 1 d . . .
H48A H 1.2079 -0.0166 0.4378 0.106 Uiso 1 1 calc R . .
H48B H 1.0475 -0.0528 0.4182 0.106 Uiso 1 1 calc R . .
H48C H 1.1150 0.0562 0.4639 0.106 Uiso 1 1 calc R . .
C49 C 1.4278(11) 0.0766(8) 0.3515(6) 0.050(3) Uani 1 1 d . . .
H49A H 1.4154 0.0348 0.3039 0.061 Uiso 1 1 calc R . .
H49B H 1.5065 0.1308 0.3586 0.061 Uiso 1 1 calc R . .
C50 C 1.4629(14) 0.0205(9) 0.3925(7) 0.070(4) Uani 1 1 d . . .
H50A H 1.4766 0.0608 0.4398 0.105 Uiso 1 1 calc R . .
H50B H 1.5457 0.0008 0.3800 0.105 Uiso 1 1 calc R . .
H50C H 1.3887 -0.0360 0.3839 0.105 Uiso 1 1 calc R . .
C51 C 1.3182(11) 0.2053(8) 0.4544(5) 0.048(3) Uani 1 1 d . . .
H51A H 1.2340 0.2210 0.4705 0.057 Uiso 1 1 calc R . .
H51B H 1.3521 0.1732 0.4815 0.057 Uiso 1 1 calc R . .
C52 C 1.4238(10) 0.2981(7) 0.4644(5) 0.049(3) Uani 1 1 d . . .
H52A H 1.5041 0.2828 0.4446 0.073 Uiso 1 1 calc R . .
H52B H 1.4488 0.3359 0.5120 0.073 Uiso 1 1 calc R . .
H52C H 1.3857 0.3347 0.4429 0.073 Uiso 1 1 calc R . .
Cl1 Cl 0.6850(4) 0.4315(3) 0.02815(19) 0.0808(10) Uani 1 1 d D . .
Cl2 Cl 0.6112(4) 0.3872(4) 0.1408(3) 0.1109(17) Uani 1 1 d D . .
Cl3 Cl 0.4464(4) 0.4742(3) 0.0874(2) 0.0948(13) Uani 1 1 d D . .
C53 C 0.6097(10) 0.4659(8) 0.0997(6) 0.059(3) Uani 1 1 d D . .
H53 H 0.6647 0.5302 0.1298 0.071 Uiso 1 1 calc R . .
Cl4 Cl 0.8861(10) 0.4735(7) 0.3593(5) 0.113(3) Uiso 0.50 1 d PD . .
Cl6 Cl 0.6650(10) 0.4750(7) 0.4278(5) 0.122(3) Uiso 0.50 1 d PD . .
Cl5 Cl 0.7750(12) 0.6291(8) 0.3864(6) 0.133(4) Uiso 0.50 1 d PD . .
C55 C 0.788(3) 0.5324(16) 0.4024(15) 0.097(10) Uiso 0.50 1 d PD . .
H55 H 0.8489 0.5654 0.4454 0.116 Uiso 0.50 1 calc PR . .
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 C25 2.016(8) 2_656 ?
Pt1 O1 2.131(5) . ?
Pt1 P2 2.299(2) . ?
Pt1 P1 2.317(2) . ?
Pt2 C15 2.003(8) . ?
Pt2 O3 2.127(5) . ?
Pt2 P4 2.286(2) . ?
Pt2 P3 2.319(2) . ?
P1 C33 1.817(11) . ?
P1 C31 1.838(10) . ?
P1 C29 1.867(11) . ?
P2 C39 1.811(9) . ?
P2 C37 1.814(8) . ?
P2 C35 1.832(10) . ?
P3 C41 1.808(9) . ?
P3 C45 1.814(10) . ?
P3 C43 1.843(10) . ?
P4 C49 1.813(10) . ?
P4 C47 1.829(10) . ?
P4 C51 1.830(11) . ?
O1 C1 1.286(10) . ?
O2 C1 1.227(11) . ?
O3 C14 1.281(11) . ?
O4 C14 1.226(11) . ?
N1 N2 1.180(11) . ?
N1 C5 1.518(13) . ?
N2 C8 1.499(14) . ?
C1 C2 1.501(12) . ?
C2 C3 1.369(13) . ?
C2 C7 1.385(12) . ?
C3 C4 1.400(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(15) . ?
C6 C7 1.407(13) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.332(17) . ?
C8 C9 1.396(17) . ?
C9 C10 1.399(14) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.362(15) . ?
C11 C14 1.509(12) . ?
C12 C13 1.384(14) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C15 C16 1.382(11) . ?
C15 C28 1.447(12) . ?
C16 C17 1.434(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.346(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.437(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(12) . ?
C19 C28 1.438(10) . ?
C20 C21 1.399(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.408(12) . ?
C21 C26 1.450(10) . ?
C22 C23 1.363(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.421(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.438(10) . ?
C25 Pt1 2.016(8) 2_656 ?
C26 C27 1.394(11) . ?
C27 C28 1.415(11) . ?
C27 H27 0.9500 . ?
C29 C30 1.505(15) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.502(15) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.497(16) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.488(13) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.529(15) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.521(12) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.539(12) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.487(14) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.523(16) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.536(15) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.529(14) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.539(14) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
Cl1 C53 1.729(13) . ?
Cl2 C53 1.751(12) . ?
Cl3 C53 1.721(11) . ?
C53 H53 1.0000 . ?
Cl4 C55 1.614(19) . ?
Cl6 C55 1.610(18) . ?
Cl5 C55 1.683(18) . ?
C55 H55 1.0000 . ?
