#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:44:31 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178752 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/06/4100656.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_4100656
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042938o
_journal_year                    2005
_chemical_formula_sum            'C22 H51 Cl3 Cu Fe3 N P S3'
_chemical_formula_weight         794.23
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.004(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.9364(18)
_cell_length_b                   15.934(2)
_cell_length_c                   15.719(2)
_cell_measurement_temperature    150(2)
_cell_volume                     3471.6(8)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.520
_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/m'
_cod_database_code               4100656
#BEGIN Tags that were not found in dictionaries:
_ratio_trasmission_factors       0.804461
#END Tags that were not found in dictionaries
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
Cu1 Cu 0.67843(4) 0.47530(4) 0.64761(4) 0.02631(15) Uani 1 1 d . . .
Cu2 Cu 0.85846(4) 0.65051(4) 0.87070(4) 0.02391(14) Uani 1 1 d . . .
Fe1 Fe 0.85622(5) 0.55263(4) 0.63761(4) 0.02129(16) Uani 1 1 d . . .
Fe2 Fe 0.61435(5) 0.62343(4) 0.71555(4) 0.02193(16) Uani 1 1 d . . .
Fe3 Fe 0.74608(5) 0.42444(4) 0.81272(4) 0.02223(16) Uani 1 1 d . . .
Fe4 Fe 0.92348(5) 0.50151(4) 0.79999(4) 0.02146(16) Uani 1 1 d . . .
Fe5 Fe 0.68379(5) 0.57186(4) 0.88031(4) 0.02151(16) Uani 1 1 d . . .
Fe6 Fe 0.79170(5) 0.70039(4) 0.70521(4) 0.02140(16) Uani 1 1 d . . .
Cl1 Cl 1.06764(9) 0.44335(8) 0.83469(8) 0.0305(3) Uani 1 1 d . . .
Cl2 Cl 0.94214(10) 0.54020(8) 0.52602(9) 0.0353(3) Uani 1 1 d . . .
Cl3 Cl 0.47244(9) 0.68215(9) 0.67298(8) 0.0354(3) Uani 1 1 d . . .
Cl4 Cl 0.60380(9) 0.58351(8) 0.99604(8) 0.0313(3) Uani 1 1 d . . .
Cl5 Cl 0.81215(10) 0.82947(8) 0.65771(9) 0.0367(3) Uani 1 1 d . . .
Cl6 Cl 0.72515(10) 0.29458(8) 0.86024(9) 0.0350(3) Uani 1 1 d . . .
S1 S 0.70873(9) 0.61504(8) 0.60273(8) 0.0226(3) Uani 1 1 d . . .
S2 S 0.60105(9) 0.49184(8) 0.77485(8) 0.0251(3) Uani 1 1 d . . .
S3 S 0.83414(9) 0.42233(7) 0.69611(8) 0.0220(3) Uani 1 1 d . . .
S4 S 0.83209(9) 0.50915(7) 0.91367(8) 0.0225(3) Uani 1 1 d . . .
S5 S 0.93684(8) 0.63422(7) 0.74378(8) 0.0236(3) Uani 1 1 d . . .
S6 S 0.70222(8) 0.70195(7) 0.82066(8) 0.0219(3) Uani 1 1 d . . .
P15 P 0.94463(9) 0.73516(8) 0.96395(9) 0.0266(3) Uani 1 1 d . . .
P16 P 0.59270(9) 0.39503(9) 0.55038(9) 0.0262(3) Uani 1 1 d . . .
N1 N 0.4439(3) 0.8300(3) 0.9177(3) 0.0338(11) Uani 1 1 d . . .
N2 N 0.0748(3) 0.2741(2) 0.5977(3) 0.0244(9) Uani 1 1 d . . .
C4 C 0.4747(4) 0.3638(3) 0.5790(4) 0.0390(14) Uani 1 1 d . . .
H4A H 0.4840 0.3326 0.6338 0.047 Uiso 1 1 calc R . .
H4B H 0.4377 0.4152 0.5891 0.047 Uiso 1 1 calc R . .
C6 C 0.0155(4) 0.2402(3) 0.6668(3) 0.0282(12) Uani 1 1 d . . .
H6A H 0.0560 0.2429 0.7223 0.034 Uiso 1 1 calc R . .
H6B H -0.0399 0.2784 0.6706 0.034 Uiso 1 1 calc R . .
C8 C 0.1054(4) 0.3625(3) 0.6239(3) 0.0282(12) Uani 1 1 d . . .
H8A H 0.0470 0.3944 0.6350 0.034 Uiso 1 1 calc R . .
H8B H 0.1476 0.3594 0.6785 0.034 Uiso 1 1 calc R . .
C9 C 0.5092(4) 0.8661(3) 0.8556(4) 0.0388(14) Uani 1 1 d . . .
H9A H 0.5690 0.8322 0.8596 0.047 Uiso 1 1 calc R . .
H9B H 0.4767 0.8591 0.7969 0.047 Uiso 1 1 calc R . .
C10 C -0.0227(4) 0.1530(3) 0.6554(4) 0.0363(13) Uani 1 1 d . . .
H10A H 0.0319 0.1131 0.6571 0.044 Uiso 1 1 calc R . .
H10B H -0.0604 0.1481 0.5986 0.044 Uiso 1 1 calc R . .
C11 C -0.0767(4) 0.3143(3) 0.5021(4) 0.0345(13) Uani 1 1 d . . .
H11A H -0.0695 0.3693 0.5314 0.041 Uiso 1 1 calc R . .
H11B H -0.1230 0.2803 0.5313 0.041 Uiso 1 1 calc R . .
C12 C 0.6007(4) 0.9845(4) 0.7998(4) 0.0464(15) Uani 1 1 d . . .
H12A H 0.5654 0.9757 0.7425 0.056 Uiso 1 1 calc R . .
H12B H 0.6592 0.9489 0.8039 0.056 Uiso 1 1 calc R . .
C13 C 0.5374(5) 0.9574(3) 0.8675(4) 0.0437(15) Uani 1 1 d . . .
H13A H 0.5725 0.9654 0.9250 0.052 Uiso 1 1 calc R . .
H13B H 0.4785 0.9926 0.8636 0.052 Uiso 1 1 calc R . .
C14 C 0.0187(3) 0.2708(3) 0.5088(3) 0.0255(11) Uani 1 1 d . . .
H14A H 0.0586 0.2964 0.4673 0.031 Uiso 1 1 calc R . .
H14B H 0.0081 0.2112 0.4924 0.031 Uiso 1 1 calc R . .
C15 C 0.1574(4) 0.4114(3) 0.5614(3) 0.0315(12) Uani 1 1 d . . .
H15A H 0.1114 0.4276 0.5118 0.038 Uiso 1 1 calc R . .
H15B H 0.2080 0.3758 0.5402 0.038 Uiso 1 1 calc R . .
C16 C 0.4268(4) 0.7402(3) 0.8918(3) 0.0349(13) Uani 1 1 d . . .
H16A H 0.4903 0.7122 0.8925 0.042 Uiso 1 1 calc R . .
H16B H 0.3964 0.7394 0.8320 0.042 Uiso 1 1 calc R . .
C17 C -0.0867(4) 0.1298(4) 0.7249(4) 0.0397(14) Uani 1 1 d . . .
H17A H -0.0485 0.1345 0.7814 0.048 Uiso 1 1 calc R . .
H17B H -0.1405 0.1706 0.7235 0.048 Uiso 1 1 calc R . .
C18 C 0.1627(3) 0.2185(3) 0.5896(3) 0.0274(11) Uani 1 1 d . . .
H18A H 0.1958 0.2393 0.5411 0.033 Uiso 1 1 calc R . .
H18B H 0.1397 0.1609 0.5752 0.033 Uiso 1 1 calc R . .
C19 C -0.1161(4) 0.3275(4) 0.4098(4) 0.0427(15) Uani 1 1 d . . .
H19A H -0.1730 0.3651 0.4076 0.051 Uiso 1 1 calc R . .
H19B H -0.0665 0.3558 0.3793 0.051 Uiso 1 1 calc R . .
C20 C 0.6637(5) 0.2363(4) 0.6012(5) 0.065(2) Uani 1 1 d . . .
H20A H 0.6006 0.2192 0.6174 0.097 Uiso 1 1 calc R . .
H20B H 0.7002 0.2647 0.6496 0.097 Uiso 1 1 calc R . .
H20C H 0.6993 0.1866 0.5855 0.097 Uiso 1 1 calc R . .
C21 C 0.2032(4) 0.4900(4) 0.6034(4) 0.0397(14) Uani 1 1 d . . .
H21A H 0.1534 0.5221 0.6302 0.048 Uiso 1 1 calc R . .
H21B H 0.2536 0.4732 0.6494 0.048 Uiso 1 1 calc R . .
C22 C 0.9126(4) 0.7332(3) 1.0740(3) 0.0403(14) Uani 1 1 d . . .
H22A H 0.9713 0.7448 1.1134 0.048 Uiso 1 1 calc R . .
H22B H 0.8659 0.7788 1.0810 0.048 Uiso 1 1 calc R . .
C23 C 0.5887(6) 0.8070(5) 1.0261(5) 0.080(3) Uani 1 1 d . . .
H23A H 0.6346 0.8430 0.9989 0.096 Uiso 1 1 calc R . .
H23B H 0.5929 0.7491 1.0038 0.096 Uiso 1 1 calc R . .
C24 C 0.4919(5) 0.8388(5) 1.0092(4) 0.059(2) Uani 1 1 d . . .
H24A H 0.4927 0.8991 1.0246 0.071 Uiso 1 1 calc R . .
H24B H 0.4510 0.8097 1.0478 0.071 Uiso 1 1 calc R . .
C25 C 0.9439(4) 0.8468(3) 0.9374(4) 0.0413(14) Uani 1 1 d . . .
H25A H 0.9842 0.8770 0.9832 0.050 Uiso 1 1 calc R . .
H25B H 0.9745 0.8542 0.8838 0.050 Uiso 1 1 calc R . .
C26 C 0.5037(4) 0.5228(4) 0.4476(4) 0.0473(15) Uani 1 1 d . . .
H26A H 0.5321 0.5612 0.4920 0.071 Uiso 1 1 calc R . .
H26B H 0.4391 0.5060 0.4605 0.071 Uiso 1 1 calc R . .
H26C H 0.4990 0.5510 0.3919 0.071 Uiso 1 1 calc R . .
C27 C 0.6499(4) 0.2956(3) 0.5259(4) 0.0407(14) Uani 1 1 d . . .
H27A H 0.6097 0.2676 0.4785 0.049 Uiso 1 1 calc R . .
H27B H 0.7135 0.3076 0.5059 0.049 Uiso 1 1 calc R . .
C28 C -0.1270(5) 0.0446(4) 0.7153(5) 0.0602(19) Uani 1 1 d . . .
H28A H -0.0751 0.0047 0.7076 0.090 Uiso 1 1 calc R . .
H28B H -0.1753 0.0427 0.6654 0.090 Uiso 1 1 calc R . .
H28C H -0.1574 0.0297 0.7667 0.090 Uiso 1 1 calc R . .
C29 C 0.2477(4) 0.5460(4) 0.5412(4) 0.0558(17) Uani 1 1 d . . .
H29A H 0.1969 0.5780 0.5077 0.084 Uiso 1 1 calc R . .
H29B H 0.2822 0.5115 0.5026 0.084 Uiso 1 1 calc R . .
H29C H 0.2930 0.5848 0.5726 0.084 Uiso 1 1 calc R . .
C30 C 0.3413(4) 0.6051(4) 0.9025(4) 0.0487(16) Uani 1 1 d . . .
H30A H 0.3138 0.5676 0.9439 0.058 Uiso 1 1 calc R . .
H30B H 0.4022 0.5793 0.8880 0.058 Uiso 1 1 calc R . .
C31 C 0.5676(4) 0.4447(4) 0.4450(3) 0.0419(14) Uani 1 1 d . . .
H31A H 0.6293 0.4608 0.4236 0.050 Uiso 1 1 calc R . .
H31B H 0.5352 0.4036 0.4044 0.050 Uiso 1 1 calc R . .
C32 C -0.1452(4) 0.2465(4) 0.3642(4) 0.0534(17) Uani 1 1 d . . .
H32A H -0.1969 0.2197 0.3921 0.080 Uiso 1 1 calc R . .
H32B H -0.0894 0.2088 0.3667 0.080 Uiso 1 1 calc R . .
H32C H -0.1681 0.2584 0.3044 0.080 Uiso 1 1 calc R . .
C33 C 1.0985(4) 0.6258(4) 1.0088(4) 0.0510(16) Uani 1 1 d . . .
H33A H 1.0644 0.5839 0.9712 0.077 Uiso 1 1 calc R . .
H33B H 1.0791 0.6201 1.0667 0.077 Uiso 1 1 calc R . .
H33C H 1.1683 0.6168 1.0104 0.077 Uiso 1 1 calc R . .
C34 C 0.3648(4) 0.6883(4) 0.9454(4) 0.0415(14) Uani 1 1 d . . .
H34A H 0.3996 0.6788 1.0028 0.050 Uiso 1 1 calc R . .
H34B H 0.3043 0.7189 0.9526 0.050 Uiso 1 1 calc R . .
C35 C 0.2716(4) 0.6090(4) 0.8219(4) 0.0562(17) Uani 1 1 d . . .
H35A H 0.3041 0.6334 0.7754 0.084 Uiso 1 1 calc R . .
H35B H 0.2161 0.6439 0.8323 0.084 Uiso 1 1 calc R . .
H35C H 0.2494 0.5522 0.8060 0.084 Uiso 1 1 calc R . .
C36 C 0.6308(6) 1.0768(4) 0.8090(5) 0.072(2) Uani 1 1 d . . .
H36A H 0.6706 1.0849 0.8636 0.108 Uiso 1 1 calc R . .
H36B H 0.5731 1.1121 0.8075 0.108 Uiso 1 1 calc R . .
H36C H 0.6681 1.0924 0.7619 0.108 Uiso 1 1 calc R . .
C37 C 0.2837(5) 0.8772(5) 0.8344(6) 0.086(3) Uani 1 1 d . . .
H37A H 0.2633 0.8194 0.8182 0.103 Uiso 1 1 calc R . .
H37B H 0.3152 0.9026 0.7870 0.103 Uiso 1 1 calc R . .
C38 C 0.2372(4) 0.2137(5) 0.6693(4) 0.063(2) Uani 1 1 d . . .
H38A H 0.2042 0.2092 0.7219 0.075 Uiso 1 1 calc R . .
H38B H 0.2783 0.2645 0.6736 0.075 Uiso 1 1 calc R . .
C39 C 1.0737(4) 0.7122(4) 0.9754(4) 0.0470(15) Uani 1 1 d . . .
H39A H 1.0984 0.7187 0.9189 0.056 Uiso 1 1 calc R . .
H39B H 1.1072 0.7539 1.0146 0.056 Uiso 1 1 calc R . .
C40 C 0.3506(4) 0.8775(4) 0.9165(4) 0.0491(17) Uani 1 1 d . . .
H40A H 0.3663 0.9366 0.9314 0.059 Uiso 1 1 calc R . .
H40B H 0.3147 0.8545 0.9623 0.059 Uiso 1 1 calc R . .
C41 C 0.8703(6) 0.6526(5) 1.0992(4) 0.079(2) Uani 1 1 d . . .
H41A H 0.9158 0.6069 1.0923 0.119 Uiso 1 1 calc R . .
H41B H 0.8100 0.6421 1.0628 0.119 Uiso 1 1 calc R . .
H41C H 0.8570 0.6557 1.1591 0.119 Uiso 1 1 calc R . .
C42 C 0.2992(5) 0.1341(6) 0.6579(4) 0.084(3) Uani 1 1 d . . .
H42A H 0.2553 0.0859 0.6448 0.101 Uiso 1 1 calc R . .
H42B H 0.3358 0.1427 0.6079 0.101 Uiso 1 1 calc R . .
C43 C 0.8452(4) 0.8876(4) 0.9261(4) 0.0549(18) Uani 1 1 d . . .
H43A H 0.8152 0.8833 0.9796 0.082 Uiso 1 1 calc R . .
H43B H 0.8047 0.8590 0.8803 0.082 Uiso 1 1 calc R . .
H43C H 0.8519 0.9469 0.9111 0.082 Uiso 1 1 calc R . .
C44 C 0.4146(4) 0.3102(4) 0.5145(5) 0.060(2) Uani 1 1 d . . .
H44A H 0.4489 0.2578 0.5056 0.090 Uiso 1 1 calc R . .
H44B H 0.4034 0.3406 0.4601 0.090 Uiso 1 1 calc R . .
H44C H 0.3526 0.2976 0.5358 0.090 Uiso 1 1 calc R . .
C45 C 0.6411(7) 0.8841(6) 1.1697(7) 0.115(4) Uani 1 1 d . . .
H45A H 0.5927 0.9276 1.1540 0.172 Uiso 1 1 calc R . .
H45B H 0.7033 0.9017 1.1519 0.172 Uiso 1 1 calc R . .
H45C H 0.6473 0.8757 1.2318 0.172 Uiso 1 1 calc R . .
C46 C 0.1954(6) 0.9315(7) 0.8563(6) 0.106(3) Uani 1 1 d . . .
H46A H 0.1686 0.9062 0.9062 0.128 Uiso 1 1 calc R . .
H46B H 0.2188 0.9884 0.8731 0.128 Uiso 1 1 calc R . .
C47 C 0.1258(7) 0.9386(7) 0.7938(7) 0.124(4) Uani 1 1 d . . .
H47A H 0.0917 0.8850 0.7856 0.186 Uiso 1 1 calc R . .
H47B H 0.1532 0.9540 0.7410 0.186 Uiso 1 1 calc R . .
H47C H 0.0806 0.9822 0.8080 0.186 Uiso 1 1 calc R . .
C48 C 0.6121(9) 0.8083(7) 1.1284(7) 0.174(7) Uani 1 1 d . . .
H48A H 0.5537 0.7884 1.1531 0.209 Uiso 1 1 calc R . .
H48B H 0.6634 0.7664 1.1437 0.209 Uiso 1 1 calc R . .
C49 C 0.3629(9) 0.1137(7) 0.7269(6) 0.154(6) Uani 1 1 d . . .
H49A H 0.3285 0.0855 0.7700 0.231 Uiso 1 1 calc R . .
H49B H 0.3934 0.1649 0.7515 0.231 Uiso 1 1 calc R . .
H49C H 0.4126 0.0762 0.7087 0.231 Uiso 1 1 calc R . .
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
Cu1 P16 2.2399(14) . ?
Cu1 S3 2.3783(13) . ?
Cu1 S2 2.3842(14) . ?
Cu1 S1 2.3867(14) . ?
Cu2 P15 2.2454(14) . ?
Cu2 S6 2.3819(13) . ?
Cu2 S5 2.3868(14) . ?
Cu2 S4 2.3911(13) . ?
Fe1 Cl2 2.2336(14) . ?
Fe1 S1 2.2975(14) . ?
Fe1 S3 2.3044(14) . ?
Fe1 S5 2.3121(14) . ?
Fe2 Cl3 2.2265(14) . ?
Fe2 S2 2.3100(14) . ?
Fe2 S6 2.3179(14) . ?
Fe2 S1 2.3197(14) . ?
Fe3 Cl6 2.2295(14) . ?
Fe3 S3 2.3103(14) . ?
Fe3 S2 2.3112(14) . ?
Fe3 S4 2.3193(14) . ?
Fe4 Cl1 2.2279(13) . ?
Fe4 S4 2.3036(14) . ?
Fe4 S5 2.3068(14) . ?
Fe4 S3 2.3203(14) . ?
Fe5 Cl4 2.2384(14) . ?
Fe5 S6 2.3005(14) . ?
Fe5 S2 2.3031(14) . ?
Fe5 S4 2.3062(14) . ?
Fe6 Cl5 2.2167(14) . ?
Fe6 S5 2.3054(14) . ?
Fe6 S6 2.3071(14) . ?
Fe6 S1 2.3221(14) . ?
P15 C39 1.827(5) . ?
P15 C25 1.828(5) . ?
P15 C22 1.831(5) . ?
P16 C4 1.819(5) . ?
P16 C27 1.832(5) . ?
P16 C31 1.836(6) . ?
N1 C16 1.500(7) . ?
N1 C40 1.502(7) . ?
N1 C9 1.516(7) . ?
N1 C24 1.528(8) . ?
N2 C8 1.517(6) . ?
N2 C18 1.526(6) . ?
N2 C14 1.529(6) . ?
N2 C6 1.531(6) . ?
C4 C44 1.511(8) . ?
C6 C10 1.493(7) . ?
C8 C15 1.498(7) . ?
C9 C13 1.513(8) . ?
C10 C17 1.526(7) . ?
C11 C14 1.493(6) . ?
C11 C19 1.512(8) . ?
C12 C13 1.515(8) . ?
C12 C36 1.532(9) . ?
C15 C21 1.526(7) . ?
C16 C34 1.514(7) . ?
C17 C28 1.471(8) . ?
C18 C38 1.544(7) . ?
C19 C32 1.511(8) . ?
C20 C27 1.512(8) . ?
C21 C29 1.505(7) . ?
C22 C41 1.484(9) . ?
C23 C24 1.439(10) . ?
C23 C48 1.607(12) . ?
C25 C43 1.515(8) . ?
C26 C31 1.532(8) . ?
C30 C34 1.509(8) . ?
C30 C35 1.515(8) . ?
C33 C39 1.501(8) . ?
C37 C40 1.510(9) . ?
C37 C46 1.572(10) . ?
C38 C42 1.555(9) . ?
C42 C49 1.367(11) . ?
C45 C48 1.411(12) . ?
C46 C47 1.311(11) . ?
