#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/16/4061644.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_4061644
loop_
_publ_author_name
'Hanbaek Lee'
'Paul R. Sharp'
_publ_section_title
;
 Nickel and Platinum sigma-Bonded Derivatives of Corannulene
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050464b
_journal_year                    2005
_chemical_formula_sum            'C47.5 H70.37 Br3.63 P4 Pt2'
_chemical_formula_weight         1445.54
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.5830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6046(4)
_cell_length_b                   27.3175(11)
_cell_length_c                   20.0055(9)
_cell_measurement_temperature    173(2)
_cell_volume                     5214.3(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.841
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C47.50 H70.37 Br3.63 P4 Pt2'
_cod_database_code               4061644
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 0.16247(3) 0.498681(10) 0.812158(14) 0.02787(8) Uani 1 1 d . A .
Pt2 Pt 0.08353(3) 0.702580(10) 0.510736(13) 0.02495(8) Uani 1 1 d . E .
Br1 Br 0.4048(2) 0.54371(6) 0.93064(7) 0.0748(8) Uani 0.631(3) 1 d P A 1
Br2 Br -0.00716(10) 0.43166(3) 0.83319(6) 0.0613(3) Uani 1 1 d . . .
Br5 Br -0.11439(8) 0.70750(3) 0.41669(4) 0.0386(2) Uani 1 1 d . . .
Br6 Br 0.31463(10) 0.79594(3) 0.56607(5) 0.0527(2) Uani 1 1 d . . .
P1 P 0.3197(2) 0.43882(7) 0.79079(11) 0.0370(5) Uani 1 1 d . A .
P2 P 0.0020(3) 0.55562(9) 0.83950(12) 0.0496(6) Uani 1 1 d . . .
P3 P 0.2305(3) 0.67744(10) 0.43396(11) 0.0507(6) Uani 1 1 d . . .
P4 P -0.0604(2) 0.73084(7) 0.58786(10) 0.0328(5) Uani 1 1 d . . .
C1 C 0.3978(8) 0.5702(3) 0.8427(4) 0.0314(17) Uani 1 1 d . . .
H1 H 0.4038 0.5554 0.8859 0.038 Uiso 0.369(3) 1 calc PR A 2
C2 C 0.2980(7) 0.5515(2) 0.7929(3) 0.0234(15) Uani 1 1 d . A .
C3 C 0.1768(7) 0.5729(2) 0.6730(3) 0.0230(15) Uani 1 1 d . A .
H3 H 0.1087 0.5477 0.6725 0.028 Uiso 1 1 calc R . .
C4 C 0.1613(7) 0.6085(2) 0.6226(3) 0.0243(15) Uani 1 1 d . . .
H4 H 0.0826 0.6070 0.5892 0.029 Uiso 1 1 calc R . .
C5 C 0.2431(7) 0.6948(2) 0.5849(3) 0.0247(15) Uani 1 1 d . . .
C6 C 0.3367(7) 0.7321(2) 0.6067(3) 0.0256(16) Uani 1 1 d . E .
C7 C 0.5135(8) 0.7654(3) 0.7056(4) 0.0369(19) Uani 1 1 d . A .
H7 H 0.5118 0.7983 0.6903 0.044 Uiso 1 1 calc R . .
C8 C 0.5824(8) 0.7547(3) 0.7693(4) 0.041(2) Uani 1 1 d . A .
H8 H 0.6261 0.7805 0.7959 0.049 Uiso 1 1 calc R . .
C9 C 0.6101(8) 0.6887(3) 0.8644(4) 0.042(2) Uani 1 1 d . A .
H9 H 0.6582 0.7091 0.8979 0.050 Uiso 1 1 calc R . .
C10 C 0.5626(8) 0.6436(3) 0.8825(4) 0.041(2) Uani 1 1 d . . .
H10 H 0.5764 0.6341 0.9285 0.049 Uiso 1 1 calc R A .
C11 C 0.4925(7) 0.6101(2) 0.8339(4) 0.0296(17) Uani 1 1 d . A .
C12 C 0.2925(7) 0.5731(2) 0.7258(3) 0.0226(15) Uani 1 1 d . . .
C13 C 0.2618(7) 0.6476(2) 0.6199(3) 0.0202(14) Uani 1 1 d . A .
C14 C 0.4457(7) 0.7288(3) 0.6627(3) 0.0273(16) Uani 1 1 d . . .
C15 C 0.5885(7) 0.7058(3) 0.7952(4) 0.0325(17) Uani 1 1 d . . .
C16 C 0.5394(7) 0.6707(3) 0.7493(4) 0.0278(16) Uani 1 1 d . A .
C17 C 0.4942(7) 0.6236(2) 0.7676(3) 0.0269(16) Uani 1 1 d . . .
C18 C 0.3953(7) 0.6062(2) 0.7147(3) 0.0218(15) Uani 1 1 d . A .
C19 C 0.3809(7) 0.6419(2) 0.6632(3) 0.0236(15) Uani 1 1 d . . .
C20 C 0.4718(7) 0.6812(2) 0.6851(3) 0.0226(15) Uani 1 1 d . A .
C21 C 0.3495(12) 0.3941(3) 0.8576(5) 0.074(3) Uani 1 1 d . . .
H21A H 0.2586 0.3792 0.8648 0.089 Uiso 1 1 calc R B 2
H21B H 0.4100 0.3678 0.8428 0.089 Uiso 1 1 calc R B 2
C22 C 0.4146(14) 0.4136(5) 0.9214(5) 0.108(5) Uani 1 1 d . C 2
H22A H 0.4263 0.3873 0.9548 0.162 Uiso 1 1 calc R C 2
H22B H 0.3548 0.4393 0.9371 0.162 Uiso 1 1 calc R C 2
H22C H 0.5064 0.4274 0.9153 0.162 Uiso 1 1 calc R C 2
C23 C 0.2572(9) 0.4015(3) 0.7175(5) 0.055(3) Uani 1 1 d . . .
H23A H 0.3279 0.3759 0.7118 0.066 Uiso 1 1 calc R C .
H23B H 0.1697 0.3848 0.7264 0.066 Uiso 1 1 calc R . .
C24 C 0.2291(11) 0.4300(4) 0.6527(5) 0.068(3) Uani 1 1 d . C .
H24A H 0.1953 0.4077 0.6160 0.102 Uiso 1 1 calc R . .
H24B H 0.3158 0.4457 0.6424 0.102 Uiso 1 1 calc R . .
H24C H 0.1579 0.4550 0.6575 0.102 Uiso 1 1 calc R . .
C25 C 0.4928(8) 0.4586(3) 0.7749(4) 0.042(2) Uani 1 1 d . . .
H25A H 0.4830 0.4786 0.7333 0.051 Uiso 1 1 calc R C .
H25B H 0.5306 0.4803 0.8123 0.051 Uiso 1 1 calc R . .
C26 C 0.6007(9) 0.4184(3) 0.7672(5) 0.064(3) Uani 1 1 d . C .
H26A H 0.6896 0.4333 0.7584 0.096 Uiso 1 1 calc R . .
H26B H 0.5664 0.3970 0.7296 0.096 Uiso 1 1 calc R . .
H26C H 0.6153 0.3991 0.8087 0.096 Uiso 1 1 calc R . .
C27 C -0.184(2) 0.5427(11) 0.8004(13) 0.054(6) Uani 0.685(15) 1 d P D 1
H27A H -0.2148 0.5104 0.8154 0.065 Uiso 0.685(15) 1 calc PR D 1
H27B H -0.2480 0.5681 0.8143 0.065 Uiso 0.685(15) 1 calc PR D 1
C28 C -0.185(3) 0.5431(13) 0.7246(19) 0.099(12) Uani 0.685(15) 1 d P D 1
H28A H -0.2799 0.5368 0.7033 0.149 Uiso 0.685(15) 1 calc PR D 1
H28B H -0.1214 0.5177 0.7113 0.149 Uiso 0.685(15) 1 calc PR D 1
H28C H -0.1531 0.5752 0.7102 0.149 Uiso 0.685(15) 1 calc PR D 1
C29 C -0.0153(19) 0.5610(7) 0.9266(7) 0.062(5) Uani 0.685(15) 1 d P D 1
H29A H -0.0903 0.5851 0.9318 0.075 Uiso 0.685(15) 1 calc PR D 1
H29B H -0.0474 0.5290 0.9424 0.075 Uiso 0.685(15) 1 calc PR D 1
C30 C 0.116(2) 0.5764(8) 0.9733(7) 0.122(9) Uani 0.685(15) 1 d P D 1
H30A H 0.0944 0.5769 1.0200 0.183 Uiso 0.685(15) 1 calc PR D 1
H30B H 0.1456 0.6091 0.9606 0.183 Uiso 0.685(15) 1 calc PR D 1
H30C H 0.1918 0.5529 0.9690 0.183 Uiso 0.685(15) 1 calc PR D 1
C31 C 0.0438(14) 0.6215(4) 0.8135(7) 0.038(3) Uani 0.685(15) 1 d P D 1
H31A H 0.1357 0.6312 0.8373 0.046 Uiso 0.685(15) 1 calc PR D 1
H31B H 0.0523 0.6220 0.7646 0.046 Uiso 0.685(15) 1 calc PR D 1
C32 C -0.0616(13) 0.6579(4) 0.8278(6) 0.098(4) Uani 1 1 d . . .
H32A H -0.0340 0.6903 0.8129 0.147 Uiso 1 1 calc R D 1
H32B H -0.0682 0.6588 0.8764 0.147 Uiso 1 1 calc R D 1
H32C H -0.1528 0.6490 0.8039 0.147 Uiso 1 1 calc R D 1
C33 C 0.3931(16) 0.6429(7) 0.4725(7) 0.027(4) Uiso 0.497(15) 1 d P E 1
H33A H 0.4453 0.6643 0.5066 0.033 Uiso 0.497(15) 1 calc PR E 1
H33B H 0.3619 0.6139 0.4964 0.033 Uiso 0.497(15) 1 calc PR E 1
C34 C 0.493(2) 0.6259(8) 0.4244(10) 0.043(5) Uiso 0.497(15) 1 d P E 1
H34A H 0.5719 0.6086 0.4495 0.065 Uiso 0.497(15) 1 calc PR E 1
H34B H 0.5283 0.6543 0.4015 0.065 Uiso 0.497(15) 1 calc PR E 1
H34C H 0.4442 0.6038 0.3910 0.065 Uiso 0.497(15) 1 calc PR E 1
C35 C 0.330(2) 0.7340(8) 0.4002(10) 0.064(7) Uani 0.497(15) 1 d P E 1
H35A H 0.3944 0.7472 0.4381 0.076 Uiso 0.497(15) 1 calc PR E 1
H35B H 0.3886 0.7217 0.3661 0.076 Uiso 0.497(15) 1 calc PR E 1
C36 C 0.2570(16) 0.7689(5) 0.3744(7) 0.110(5) Uani 1 1 d . . .
H36A H 0.3186 0.7943 0.3597 0.166 Uiso 1 1 calc R E 1
H36B H 0.2008 0.7825 0.4079 0.166 Uiso 1 1 calc R E 1
H36C H 0.1947 0.7569 0.3356 0.166 Uiso 1 1 calc R E 1
C37 C 0.1750(17) 0.6447(6) 0.3652(8) 0.038(5) Uiso 0.497(15) 1 d P E 1
H37A H 0.0926 0.6609 0.3403 0.045 Uiso 0.497(15) 1 calc PR E 1
H37B H 0.2501 0.6432 0.3352 0.045 Uiso 0.497(15) 1 calc PR E 1
C38 C 0.135(2) 0.5922(8) 0.3846(13) 0.063(7) Uani 0.497(15) 1 d P E 1
H38A H 0.1036 0.5736 0.3437 0.094 Uiso 0.497(15) 1 calc PR E 1
H38B H 0.0593 0.5936 0.4134 0.094 Uiso 0.497(15) 1 calc PR E 1
H38C H 0.2169 0.5760 0.4088 0.094 Uiso 0.497(15) 1 calc PR E 1
C39 C 0.0250(9) 0.7558(4) 0.6654(4) 0.059(3) Uani 1 1 d . E .
H39A H 0.0777 0.7290 0.6904 0.071 Uiso 1 1 calc R . .
H39B H 0.0941 0.7804 0.6542 0.071 Uiso 1 1 calc R . .
C40 C -0.0694(10) 0.7796(4) 0.7123(4) 0.067(3) Uani 1 1 d . . .
H40A H -0.0122 0.7918 0.7525 0.100 Uiso 1 1 calc R E .
H40B H -0.1366 0.7554 0.7254 0.100 Uiso 1 1 calc R . .
H40C H -0.1203 0.8069 0.6890 0.100 Uiso 1 1 calc R . .
C41 C -0.1666(11) 0.6816(4) 0.6229(6) 0.075(3) Uani 1 1 d . E .
H41A H -0.1020 0.6599 0.6513 0.090 Uiso 1 1 calc R . .
H41B H -0.2297 0.6971 0.6525 0.090 Uiso 1 1 calc R . .
C42 C -0.2472(11) 0.6530(4) 0.5759(6) 0.091(4) Uani 1 1 d . . .
H42A H -0.2985 0.6285 0.5992 0.137 Uiso 1 1 calc R E .
H42B H -0.1860 0.6364 0.5471 0.137 Uiso 1 1 calc R . .
H42C H -0.3139 0.6738 0.5482 0.137 Uiso 1 1 calc R . .
C43 C -0.1873(11) 0.7758(4) 0.5565(5) 0.074(4) Uani 1 1 d . E .
H43A H -0.2523 0.7614 0.5197 0.089 Uiso 1 1 calc R . .
H43B H -0.2429 0.7858 0.5929 0.089 Uiso 1 1 calc R . .
C44 C -0.1163(12) 0.8202(4) 0.5305(5) 0.077(3) Uani 1 1 d . . .
H44A H -0.1873 0.8444 0.5139 0.115 Uiso 1 1 calc R E .
H44B H -0.0629 0.8104 0.4938 0.115 Uiso 1 1 calc R . .
H44C H -0.0526 0.8346 0.5671 0.115 Uiso 1 1 calc R . .
C45 C 0.422(2) 0.5167(5) 0.5464(7) 0.098(5) Uani 1 1 d . . .
H45 H 0.3665 0.5291 0.5792 0.117 Uiso 1 1 calc R . .
C46 C 0.558(2) 0.5269(5) 0.5521(8) 0.102(5) Uani 1 1 d . G .
H46 H 0.5968 0.5456 0.5897 0.123 Uiso 1 1 calc R . .
C47 C 0.644(2) 0.5121(6) 0.5075(11) 0.124(6) Uani 1 1 d . . .
H47 H 0.7405 0.5203 0.5116 0.148 Uiso 0.50 1 calc PR F 2
C48 C 0.824(3) 0.5272(14) 0.524(2) 0.188(19) Uani 0.50 1 d P G 1
H48A H 0.8559 0.5421 0.4841 0.282 Uiso 0.50 1 calc PR G 1
H48B H 0.8781 0.4974 0.5359 0.282 Uiso 0.50 1 calc PR G 1
H48C H 0.8372 0.5503 0.5618 0.282 Uiso 0.50 1 calc PR G 1
C27' C -0.155(7) 0.551(3) 0.809(4) 0.07(3) Uiso 0.315(15) 1 d P D 2
H27C H -0.2015 0.5810 0.8220 0.089 Uiso 0.315(15) 1 calc PR D 2
H27D H -0.1939 0.5237 0.8344 0.089 Uiso 0.315(15) 1 calc PR D 2
C28' C -0.211(6) 0.541(2) 0.730(3) 0.043(12) Uiso 0.315(15) 1 d P D 2
H28D H -0.3136 0.5391 0.7246 0.064 Uiso 0.315(15) 1 calc PR D 2
H28E H -0.1719 0.5104 0.7151 0.064 Uiso 0.315(15) 1 calc PR D 2
H28F H -0.1815 0.5683 0.7028 0.064 Uiso 0.315(15) 1 calc PR D 2
C29' C -0.027(4) 0.5348(16) 0.937(2) 0.067(12) Uiso 0.315(15) 1 d P D 2
H29C H -0.0087 0.4992 0.9408 0.080 Uiso 0.315(15) 1 calc PR D 2
H29D H 0.0462 0.5513 0.9679 0.080 Uiso 0.315(15) 1 calc PR D 2
C30' C -0.163(3) 0.5443(15) 0.9617(17) 0.084(14) Uani 0.315(15) 1 d P D 2
H30E H -0.1645 0.5293 1.0061 0.126 Uiso 0.315(15) 1 calc PR D 2
H30D H -0.2386 0.5303 0.9303 0.126 Uiso 0.315(15) 1 calc PR D 2
H30F H -0.1774 0.5797 0.9652 0.126 Uiso 0.315(15) 1 calc PR D 2
C31' C 0.014(4) 0.6122(14) 0.842(2) 0.071(13) Uiso 0.315(15) 1 d P D 2
H31C H 0.0512 0.6172 0.8899 0.085 Uiso 0.315(15) 1 calc PR D 2
H31D H 0.0962 0.6174 0.8172 0.085 Uiso 0.315(15) 1 calc PR D 2
C33' C 0.4019(18) 0.6647(8) 0.4633(9) 0.042(5) Uiso 0.503(15) 1 d P E 2
H33C H 0.4454 0.6954 0.4818 0.050 Uiso 0.503(15) 1 calc PR E 2
H33D H 0.4013 0.6416 0.5014 0.050 Uiso 0.503(15) 1 calc PR E 2
C34' C 0.498(3) 0.6431(9) 0.4145(12) 0.064(7) Uiso 0.503(15) 1 d P E 2
H34D H 0.5922 0.6379 0.4383 0.096 Uiso 0.503(15) 1 calc PR E 2
H34E H 0.5045 0.6659 0.3771 0.096 Uiso 0.503(15) 1 calc PR E 2
H34F H 0.4602 0.6118 0.3969 0.096 Uiso 0.503(15) 1 calc PR E 2
C35' C 0.223(2) 0.7144(9) 0.3614(9) 0.072(8) Uani 0.503(15) 1 d P E 2
H35C H 0.2886 0.7011 0.3315 0.086 Uiso 0.503(15) 1 calc PR E 2
H35D H 0.1270 0.7120 0.3371 0.086 Uiso 0.503(15) 1 calc PR E 2
C37' C 0.149(2) 0.6172(8) 0.3868(11) 0.045(6) Uiso 0.503(15) 1 d P E 2
H37C H 0.0573 0.6255 0.3612 0.054 Uiso 0.503(15) 1 calc PR E 2
H37D H 0.2120 0.6056 0.3545 0.054 Uiso 0.503(15) 1 calc PR E 2
C38' C 0.128(3) 0.5769(8) 0.4367(14) 0.109(12) Uani 0.503(15) 1 d P E 2
H38D H 0.0879 0.5481 0.4125 0.163 Uiso 0.503(15) 1 calc PR E 2
H38E H 0.0648 0.5882 0.4685 0.163 Uiso 0.503(15) 1 calc PR E 2
H38F H 0.2190 0.5682 0.4614 0.163 Uiso 0.503(15) 1 calc PR E 2
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 C2 2.011(7) . ?
Pt1 P1 2.299(2) . ?
Pt1 P2 2.300(2) . ?
Pt1 Br2 2.5179(9) . ?
Pt2 C5 2.019(6) . ?
Pt2 P3 2.306(2) . ?
Pt2 P4 2.319(2) . ?
Pt2 Br5 2.5203(7) . ?
Br1 C1 1.896(7) . ?
Br6 C6 1.925(6) . ?
P1 C21 1.808(9) . ?
P1 C25 1.811(8) . ?
P1 C23 1.829(9) . ?
P2 C31' 1.55(4) . ?
P2 C27' 1.56(6) . ?
P2 C29 1.775(14) . ?
P2 C27 1.89(2) . ?
P2 C31 1.930(14) . ?
P2 C29' 2.08(4) . ?
P3 C37 1.676(15) . ?
P3 C33' 1.719(17) . ?
P3 C35' 1.762(18) . ?
P3 C33 1.911(15) . ?
P3 C37' 2.01(2) . ?
P3 C35 1.98(2) . ?
P4 C43 1.793(9) . ?
P4 C39 1.804(8) . ?
P4 C41 1.872(10) . ?
C1 C2 1.397(9) . ?
C1 C11 1.444(10) . ?
C2 C12 1.461(9) . ?
C3 C4 1.396(9) . ?
C3 C12 1.443(9) . ?
C4 C13 1.444(9) . ?
C5 C6 1.397(9) . ?
C5 C13 1.468(9) . ?
C6 C14 1.446(9) . ?
C7 C8 1.398(10) . ?
C7 C14 1.425(10) . ?
C8 C15 1.433(10) . ?
C9 C10 1.378(10) . ?
C9 C15 1.452(10) . ?
C10 C11 1.443(10) . ?
C11 C17 1.378(9) . ?
C12 C18 1.375(9) . ?
C13 C19 1.362(9) . ?
C14 C20 1.389(9) . ?
C15 C16 1.373(10) . ?
C16 C20 1.399(9) . ?
C16 C17 1.419(9) . ?
C17 C18 1.421(9) . ?
C18 C19 1.416(9) . ?
C19 C20 1.421(9) . ?
C21 C22 1.457(15) . ?
C23 C24 1.511(13) . ?
C25 C26 1.531(10) . ?
C27 C28 1.51(5) . ?
C29 C30 1.54(2) . ?
C31 C32 1.471(16) . ?
C32 C31' 1.46(4) . ?
C33 C34 1.51(3) . ?
C35 C36 1.26(2) . ?
C36 C35' 1.54(3) . ?
C37 C38 1.54(2) . ?
C39 C40 1.523(11) . ?
C41 C42 1.390(13) . ?
C43 C44 1.512(14) . ?
C45 C46 1.331(19) . ?
C45 C47 1.42(2) 3_666 ?
C46 C47 1.34(2) . ?
C47 C45 1.42(2) 3_666 ?
C47 C48 1.77(3) . ?
C27' C28' 1.64(9) . ?
C29' C30' 1.48(5) . ?
C33' C34' 1.54(3) . ?
C37' C38' 1.51(3) . ?
