data_R1C
# 
_chem_comp.id                                    R1C 
_chem_comp.name                                  "bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)[chrysene-5,6-diiminato(2-)-kappa~2~N,N']rhodium(4+)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C38 H26 N6 Rh" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         
;DELTA-Rhodium(III)- bis-(2,2'-bipyridyl)-5,6-chrysenequinone diimine
;
_chem_comp.pdbx_formal_charge                    4 
_chem_comp.pdbx_initial_date                     2007-07-10 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        669.559 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     R1C 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        2O1I 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
R1C RH  RH  RH 0 0 N N N -3.988 -3.528 0.065  ? ? ? RH  R1C 1  
R1C N5  N5  N  0 1 N N N -3.800 -1.885 0.826  ? ? ? N5  R1C 2  
R1C N6  N6  N  0 1 N N N -2.441 -3.082 -0.782 ? ? ? N6  R1C 3  
R1C C21 C21 C  0 1 Y N N -2.632 -1.236 0.660  ? ? ? C21 R1C 4  
R1C C22 C22 C  0 1 Y N N -1.769 -2.024 -0.279 ? ? ? C22 R1C 5  
R1C C23 C23 C  0 1 Y N N -0.433 -1.514 -0.680 ? ? ? C23 R1C 6  
R1C C24 C24 C  0 1 Y N N 0.341  -2.048 -1.717 ? ? ? C24 R1C 7  
R1C C25 C25 C  0 1 Y N N -0.086 -3.207 -2.454 ? ? ? C25 R1C 8  
R1C C26 C26 C  0 1 Y N N 0.644  -3.630 -3.539 ? ? ? C26 R1C 9  
R1C C27 C27 C  0 1 Y N N 1.793  -2.991 -3.986 ? ? ? C27 R1C 10 
R1C C28 C28 C  0 1 Y N N 2.228  -1.888 -3.273 ? ? ? C28 R1C 11 
R1C C29 C29 C  0 1 Y N N 1.478  -1.414 -2.200 ? ? ? C29 R1C 12 
R1C C30 C30 C  0 1 Y N N 1.867  -0.190 -1.655 ? ? ? C30 R1C 13 
R1C C31 C31 C  0 1 Y N N 1.115  0.322  -0.600 ? ? ? C31 R1C 14 
R1C C32 C32 C  0 1 Y N N -0.047 -0.282 -0.128 ? ? ? C32 R1C 15 
R1C C33 C33 C  0 1 Y N N -0.933 0.474  0.824  ? ? ? C33 R1C 16 
R1C C34 C34 C  0 1 Y N N -0.423 1.577  1.502  ? ? ? C34 R1C 17 
R1C C35 C35 C  0 1 Y N N -1.107 2.224  2.515  ? ? ? C35 R1C 18 
R1C C36 C36 C  0 1 Y N N -2.387 1.785  2.831  ? ? ? C36 R1C 19 
R1C C37 C37 C  0 1 Y N N -2.866 0.614  2.242  ? ? ? C37 R1C 20 
R1C C38 C38 C  0 1 Y N N -2.205 -0.010 1.172  ? ? ? C38 R1C 21 
R1C N1  N1  N  1 1 Y N N -4.900 -2.806 -1.367 ? ? ? N1  R1C 22 
R1C N2  N2  N  1 1 Y N N -5.679 -3.693 0.777  ? ? ? N2  R1C 23 
R1C N3  N3  N  1 1 Y N N -4.025 -5.154 -0.771 ? ? ? N3  R1C 24 
R1C N4  N4  N  1 1 Y N N -3.366 -4.423 1.528  ? ? ? N4  R1C 25 
R1C C1  C1  C  0 1 Y N N -4.410 -2.430 -2.568 ? ? ? C1  R1C 26 
R1C C2  C2  C  0 1 Y N N -5.160 -1.763 -3.552 ? ? ? C2  R1C 27 
R1C C3  C3  C  0 1 Y N N -6.479 -1.465 -3.247 ? ? ? C3  R1C 28 
R1C C4  C4  C  0 1 Y N N -7.021 -1.820 -2.017 ? ? ? C4  R1C 29 
R1C C5  C5  C  0 1 Y N N -6.176 -2.494 -1.111 ? ? ? C5  R1C 30 
R1C C6  C6  C  0 1 Y N N -6.622 -2.899 0.245  ? ? ? C6  R1C 31 
R1C C7  C7  C  0 1 Y N N -7.847 -2.620 0.854  ? ? ? C7  R1C 32 
R1C C8  C8  C  0 1 Y N N -8.180 -3.240 2.060  ? ? ? C8  R1C 33 
R1C C9  C9  C  0 1 Y N N -7.223 -4.111 2.577  ? ? ? C9  R1C 34 
R1C C10 C10 C  0 1 Y N N -6.046 -4.371 1.885  ? ? ? C10 R1C 35 
R1C C11 C11 C  0 1 Y N N -4.340 -5.444 -2.046 ? ? ? C11 R1C 36 
R1C C12 C12 C  0 1 Y N N -4.058 -6.662 -2.656 ? ? ? C12 R1C 37 
R1C C13 C13 C  0 1 Y N N -3.400 -7.667 -1.948 ? ? ? C13 R1C 38 
R1C C14 C14 C  0 1 Y N N -3.040 -7.361 -0.636 ? ? ? C14 R1C 39 
R1C C15 C15 C  0 1 Y N N -3.386 -6.129 -0.100 ? ? ? C15 R1C 40 
R1C C16 C16 C  0 1 Y N N -3.058 -5.716 1.284  ? ? ? C16 R1C 41 
R1C C17 C17 C  0 1 Y N N -2.434 -6.572 2.181  ? ? ? C17 R1C 42 
R1C C18 C18 C  0 1 Y N N -2.116 -6.092 3.462  ? ? ? C18 R1C 43 
R1C C19 C19 C  0 1 Y N N -2.491 -4.787 3.734  ? ? ? C19 R1C 44 
R1C C20 C20 C  0 1 Y N N -3.077 -3.975 2.764  ? ? ? C20 R1C 45 
R1C H25 H25 H  0 1 N N N -0.976 -3.742 -2.156 ? ? ? H25 R1C 46 
R1C H26 H26 H  0 1 N N N 0.306  -4.506 -4.072 ? ? ? H26 R1C 47 
R1C H27 H27 H  0 1 N N N 2.327  -3.342 -4.857 ? ? ? H27 R1C 48 
R1C H28 H28 H  0 1 N N N 3.149  -1.395 -3.549 ? ? ? H28 R1C 49 
R1C H30 H30 H  0 1 N N N 2.724  0.344  -2.039 ? ? ? H30 R1C 50 
R1C H31 H31 H  0 1 N N N 1.450  1.232  -0.125 ? ? ? H31 R1C 51 
R1C H34 H34 H  0 1 N N N 0.553  1.945  1.224  ? ? ? H34 R1C 52 
R1C H35 H35 H  0 1 N N N -0.658 3.050  3.047  ? ? ? H35 R1C 53 
R1C H36 H36 H  0 1 N N N -3.002 2.342  3.522  ? ? ? H36 R1C 54 
R1C H37 H37 H  0 1 N N N -3.776 0.173  2.622  ? ? ? H37 R1C 55 
R1C H1  H1  H  0 1 N N N -3.377 -2.656 -2.786 ? ? ? H1  R1C 56 
R1C H2  H2  H  0 1 N N N -4.727 -1.494 -4.504 ? ? ? H2  R1C 57 
R1C H3  H3  H  0 1 N N N -7.092 -0.951 -3.973 ? ? ? H3  R1C 58 
R1C H4  H4  H  0 1 N N N -8.046 -1.589 -1.766 ? ? ? H4  R1C 59 
R1C H7  H7  H  0 1 N N N -8.535 -1.927 0.394  ? ? ? H7  R1C 60 
R1C H8  H8  H  0 1 N N N -9.119 -3.056 2.560  ? ? ? H8  R1C 61 
R1C H9  H9  H  0 1 N N N -7.398 -4.591 3.529  ? ? ? H9  R1C 62 
R1C H10 H10 H  0 1 N N N -5.395 -5.151 2.251  ? ? ? H10 R1C 63 
R1C H11 H11 H  0 1 N N N -4.841 -4.687 -2.631 ? ? ? H11 R1C 64 
R1C H12 H12 H  0 1 N N N -4.350 -6.830 -3.682 ? ? ? H12 R1C 65 
R1C H13 H13 H  0 1 N N N -3.182 -8.628 -2.391 ? ? ? H13 R1C 66 
R1C H14 H14 H  0 1 N N N -2.495 -8.079 -0.041 ? ? ? H14 R1C 67 
R1C H17 H17 H  0 1 N N N -2.198 -7.587 1.899  ? ? ? H17 R1C 68 
R1C H18 H18 H  0 1 N N N -1.609 -6.705 4.192  ? ? ? H18 R1C 69 
R1C H19 H19 H  0 1 N N N -2.325 -4.388 4.724  ? ? ? H19 R1C 70 
R1C H20 H20 H  0 1 N N N -3.307 -2.950 3.013  ? ? ? H20 R1C 71 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
R1C C27 C26 DOUB Y N 1  
R1C C27 C28 SING Y N 2  
R1C C2  C3  DOUB Y N 3  
R1C C2  C1  SING Y N 4  
R1C C26 C25 SING Y N 5  
R1C C28 C29 DOUB Y N 6  
R1C C3  C4  SING Y N 7  
R1C C12 C11 DOUB Y N 8  
R1C C12 C13 SING Y N 9  
R1C C1  N1  DOUB Y N 10 
R1C C25 C24 DOUB Y N 11 
R1C C29 C24 SING Y N 12 
R1C C29 C30 SING Y N 13 
R1C C11 N3  SING Y N 14 
R1C C4  C5  DOUB Y N 15 
R1C C13 C14 DOUB Y N 16 
R1C C24 C23 SING Y N 17 
R1C C30 C31 DOUB Y N 18 
R1C N1  C5  SING Y N 19 
R1C N1  RH  SING N N 20 
R1C C5  C6  SING N N 21 
R1C N6  C22 DOUB N N 22 
R1C N6  RH  SING N N 23 
R1C N3  C15 DOUB Y N 24 
R1C N3  RH  SING N N 25 
R1C C23 C22 SING Y N 26 
R1C C23 C32 DOUB Y N 27 
R1C C14 C15 SING Y N 28 
R1C C31 C32 SING Y N 29 
R1C C22 C21 SING Y N 30 
R1C C32 C33 SING Y N 31 
R1C C15 C16 SING N N 32 
R1C RH  N2  SING N N 33 
R1C RH  N5  SING N N 34 
R1C RH  N4  SING N N 35 
R1C C6  N2  DOUB Y N 36 
R1C C6  C7  SING Y N 37 
R1C C21 N5  DOUB N N 38 
R1C C21 C38 SING Y N 39 
R1C N2  C10 SING Y N 40 
R1C C33 C38 DOUB Y N 41 
R1C C33 C34 SING Y N 42 
R1C C7  C8  DOUB Y N 43 
R1C C38 C37 SING Y N 44 
R1C C16 N4  DOUB Y N 45 
R1C C16 C17 SING Y N 46 
R1C C34 C35 DOUB Y N 47 
R1C N4  C20 SING Y N 48 
R1C C10 C9  DOUB Y N 49 
R1C C8  C9  SING Y N 50 
R1C C17 C18 DOUB Y N 51 
R1C C37 C36 DOUB Y N 52 
R1C C35 C36 SING Y N 53 
R1C C20 C19 DOUB Y N 54 
R1C C18 C19 SING Y N 55 
R1C C25 H25 SING N N 56 
R1C C26 H26 SING N N 57 
R1C C27 H27 SING N N 58 
R1C C28 H28 SING N N 59 
R1C C30 H30 SING N N 60 
R1C C31 H31 SING N N 61 
R1C C34 H34 SING N N 62 
R1C C35 H35 SING N N 63 
R1C C36 H36 SING N N 64 
R1C C37 H37 SING N N 65 
R1C C1  H1  SING N N 66 
R1C C2  H2  SING N N 67 
R1C C3  H3  SING N N 68 
R1C C4  H4  SING N N 69 
R1C C7  H7  SING N N 70 
R1C C8  H8  SING N N 71 
R1C C9  H9  SING N N 72 
R1C C10 H10 SING N N 73 
R1C C11 H11 SING N N 74 
R1C C12 H12 SING N N 75 
R1C C13 H13 SING N N 76 
R1C C14 H14 SING N N 77 
R1C C17 H17 SING N N 78 
R1C C18 H18 SING N N 79 
R1C C19 H19 SING N N 80 
R1C C20 H20 SING N N 81 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
R1C SMILES           ACDLabs              10.04 N1=C8C(=N[Rh]173([n+]4c(c2cccc[n+]23)cccc4)[n+]5ccccc5c6cccc[n+]67)c%10c%11c(ccc%10c9ccccc89)cccc%11 
R1C InChI            InChI                1.02b 
;InChI=1/C18H10N2.2C10H8N2.Rh/c19-17-15-8-4-3-7-13(15)14-10-9-11-5-1-2-6-12(11)16(14)18(17)20;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h1-10H;2*1-8H;/q-2;;;+6/rC38H26N6Rh/c1-2-14-28-27(13-1)21-22-30-29-15-3-4-16-31(29)37-38(36(28)30)40-45(39-37,41-23-9-5-17-32(41)33-18-6-10-24-42(33)45)43-25-11-7-19-34(43)35-20-8-12-26-44(35)45/h1-26H/q+4
;
R1C InChIKey         InChI                1.02b UKDZOHAQCIISRY-QTFYAGHJAD 
R1C SMILES_CANONICAL CACTVS               3.341 c1ccc2c(c1)ccc3c4ccccc4C5=N[Rh]67(N=C5c23)([n+]8ccccc8c9cccc[n+]69)[n+]%10ccccc%10c%11cccc[n+]7%11 
R1C SMILES           CACTVS               3.341 c1ccc2c(c1)ccc3c4ccccc4C5=N[Rh]67(N=C5c23)([n+]8ccccc8c9cccc[n+]69)[n+]%10ccccc%10c%11cccc[n+]7%11 
R1C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)ccc-3c2C4=N[Rh]56(N=C4c7c3cccc7)([n+]8ccccc8-c9[n+]5cccc9)[n+]1ccccc1-c1[n+]6cccc1 
R1C SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)ccc-3c2C4=N[Rh]56(N=C4c7c3cccc7)([n+]8ccccc8-c9[n+]5cccc9)[n+]1ccccc1-c1[n+]6cccc1 
# 
_pdbx_chem_comp_identifier.comp_id           R1C 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        "bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)[chrysene-5,6-diiminato(2-)-kappa~2~N,N']rhodium(4+)" 
# 
