#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/04/7100461.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_7100461
loop_
_publ_author_name
'Graeme Cooke'
'Alan S. F. Boyd'
'Josepth B. Carroll'
'James F Garety'
B.J.Jordan
'Suhil Mabruk'
'Georgina Rosair'
'V.M. Rotello'
_publ_section_title
;
Model systems for flavoenzyme activity: anelectrochemically
tuneable intramolecularly hydrogen bonded flavin-diamidopyridine complex
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b501887k
_journal_year                    2005
_chemical_formula_moiety         'C34 H43 N7 O6, Cl2 C H2'
_chemical_formula_sum            'C35 H45 Cl2 N7 O6'
_chemical_formula_weight         730.68
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                71.272(4)
_cell_angle_beta                 76.201(6)
_cell_angle_gamma                81.735(4)
_cell_formula_units_Z            2
_cell_length_a                   9.1226(12)
_cell_length_b                   13.640(2)
_cell_length_c                   15.435(2)
_cell_measurement_temperature    100(2)
_cell_volume                     1761.7(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      0
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               7100461
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
N1 N 0.71356(18) -0.11074(12) 1.06868(11) 0.0175(4) Uani 1 1 d . . .
C2 C 0.6359(2) -0.14085(15) 1.01572(14) 0.0175(4) Uani 1 1 d . . .
C3 C 0.5678(2) -0.23538(15) 1.04649(14) 0.0198(4) Uani 1 1 d . . .
H3 H 0.5707 -0.2806 1.1075 0.024 Uiso 1 1 calc R . .
C4 C 0.4969(2) -0.26357(15) 0.98988(15) 0.0213(4) Uani 1 1 d . . .
C5 C 0.4880(2) -0.19584(16) 0.89907(15) 0.0208(4) Uani 1 1 d . . .
C6 C 0.5523(2) -0.10278(15) 0.86883(14) 0.0195(4) Uani 1 1 d . . .
H6 H 0.5474 -0.0576 0.8081 0.023 Uiso 1 1 calc R . .
C7 C 0.6256(2) -0.07249(15) 0.92585(14) 0.0179(4) Uani 1 1 d . . .
N8 N 0.68317(18) 0.02256(13) 0.89217(12) 0.0183(4) Uani 1 1 d . . .
C9 C 0.7511(2) 0.04862(15) 0.94573(13) 0.0163(4) Uani 1 1 d . . .
C10 C 0.8143(2) 0.15201(14) 0.91144(14) 0.0173(4) Uani 1 1 d . . .
O10 O 0.80603(17) 0.21518(11) 0.83549(10) 0.0233(3) Uani 1 1 d . . .
H11 H 0.915(3) 0.231(2) 0.9583(19) 0.037(7) Uiso 1 1 d . . .
N11 N 0.88322(19) 0.17130(13) 0.97249(12) 0.0188(4) Uani 1 1 d . . .
C12 C 0.9069(2) 0.10149(15) 1.05776(14) 0.0179(4) Uani 1 1 d . . .
O12 O 0.98099(17) 0.12860(11) 1.10172(10) 0.0239(3) Uani 1 1 d . . .
N13 N 0.84884(19) 0.00693(13) 1.08950(12) 0.0186(4) Uani 1 1 d . . .
C14 C 0.7733(2) -0.01625(15) 1.03647(14) 0.0171(4) Uani 1 1 d . . .
C15 C 0.7408(2) -0.18055(15) 1.16012(14) 0.0198(4) Uani 1 1 d . . .
H15A H 0.8460 -0.1757 1.1643 0.024 Uiso 1 1 calc R . .
H15B H 0.7307 -0.2530 1.1634 0.024 Uiso 1 1 calc R . .
C16 C 0.6330(2) -0.15569(16) 1.24338(14) 0.0208(4) Uani 1 1 d . . .
H16A H 0.5290 -0.1704 1.2451 0.025 Uiso 1 1 calc R . .
H16B H 0.6327 -0.0810 1.2368 0.025 Uiso 1 1 calc R . .
C17 C 0.6813(2) -0.22070(17) 1.33422(15) 0.0242(5) Uani 1 1 d . . .
H17A H 0.6845 -0.2950 1.3387 0.029 Uiso 1 1 calc R . .
H17B H 0.6034 -0.2087 1.3874 0.029 Uiso 1 1 calc R . .
C18 C 0.8351(2) -0.19796(16) 1.34386(15) 0.0237(5) Uani 1 1 d . . .
H18A H 0.8604 -0.2480 1.4018 0.028 Uiso 1 1 calc R . .
H18B H 0.9129 -0.2099 1.2906 0.028 Uiso 1 1 calc R . .
C19 C 0.8440(2) -0.08855(17) 1.34694(16) 0.0252(5) Uani 1 1 d . . .
H19A H 0.8168 -0.0375 1.2900 0.030 Uiso 1 1 calc R . .
H19B H 0.7703 -0.0767 1.4018 0.030 Uiso 1 1 calc R . .
C20 C 1.0009(2) -0.07229(17) 1.35301(16) 0.0254(5) Uani 1 1 d . . .
H20A H 1.0364 -0.1296 1.4035 0.031 Uiso 1 1 calc R . .
H20B H 1.0727 -0.0703 1.2933 0.031 Uiso 1 1 calc R . .
O20 O 0.99214(16) 0.02563(12) 1.37251(11) 0.0261(3) Uani 1 1 d . . .
C21 C 1.1231(2) 0.05813(18) 1.37406(14) 0.0251(5) Uani 1 1 d . . .
O21 O 1.24283(18) 0.00827(13) 1.36343(12) 0.0328(4) Uani 1 1 d . . .
C22 C 1.1022(3) 0.16458(17) 1.38679(15) 0.0259(5) Uani 1 1 d . . .
H22A H 1.1550 0.1645 1.4359 0.031 Uiso 1 1 calc R . .
H22B H 0.9932 0.1827 1.4074 0.031 Uiso 1 1 calc R . .
C23 C 1.1654(2) 0.24565(17) 1.29516(15) 0.0244(5) Uani 1 1 d . . .
H23A H 1.1475 0.3152 1.3046 0.029 Uiso 1 1 calc R . .
H23B H 1.2762 0.2307 1.2780 0.029 Uiso 1 1 calc R . .
C24 C 1.0941(2) 0.24708(16) 1.21577(15) 0.0232(4) Uani 1 1 d . . .
H24A H 0.9826 0.2557 1.2353 0.028 Uiso 1 1 calc R . .
H24B H 1.1198 0.1795 1.2027 0.028 Uiso 1 1 calc R . .
C25 C 1.1454(2) 0.33308(16) 1.12697(15) 0.0212(4) Uani 1 1 d . . .
O25 O 1.22565(17) 0.39869(12) 1.12302(11) 0.0267(3) Uani 1 1 d . . .
H26 H 1.043(3) 0.270(2) 1.0648(18) 0.030(7) Uiso 1 1 d . . .
N26 N 1.0906(2) 0.32819(13) 1.05291(12) 0.0199(4) Uani 1 1 d . . .
C27 C 1.1108(2) 0.39645(15) 0.96207(14) 0.0181(4) Uani 1 1 d . . .
C28 C 1.2013(2) 0.47984(16) 0.93229(15) 0.0219(4) Uani 1 1 d . . .
H28 H 1.2502 0.4951 0.9739 0.026 Uiso 1 1 calc R . .
C29 C 1.2171(2) 0.53935(16) 0.84002(15) 0.0237(5) Uani 1 1 d . . .
H29 H 1.2792 0.5962 0.8172 0.028 Uiso 1 1 calc R . .
C30 C 1.1444(2) 0.51781(16) 0.78048(15) 0.0230(4) Uani 1 1 d . . .
H30 H 1.1562 0.5583 0.7167 0.028 Uiso 1 1 calc R . .
C31 C 1.0529(2) 0.43457(15) 0.81687(14) 0.0183(4) Uani 1 1 d . . .
N32 N 1.03718(19) 0.37343(13) 0.90612(12) 0.0188(4) Uani 1 1 d . . .
H33 H 0.918(3) 0.351(2) 0.7935(18) 0.033(7) Uiso 1 1 d . . .
N33 N 0.9720(2) 0.40639(13) 0.76301(12) 0.0205(4) Uani 1 1 d . . .
C34 C 0.9641(2) 0.45555(16) 0.67075(14) 0.0208(4) Uani 1 1 d . . .
O34 O 1.03197(19) 0.53170(12) 0.62273(11) 0.0306(4) Uani 1 1 d . . .
C35 C 0.8636(2) 0.40795(16) 0.63302(15) 0.0239(5) Uani 1 1 d . . .
H35A H 0.8468 0.3364 0.6743 0.029 Uiso 1 1 calc R . .
H35B H 0.9169 0.4033 0.5704 0.029 Uiso 1 1 calc R . .
C36 C 0.7084(2) 0.46841(18) 0.62488(15) 0.0279(5) Uani 1 1 d . . .
C37 C 0.6209(3) 0.4075(2) 0.5900(2) 0.0520(8) Uani 1 1 d . . .
H37A H 0.5203 0.4427 0.5852 0.078 Uiso 1 1 calc R . .
H37B H 0.6102 0.3375 0.6340 0.078 Uiso 1 1 calc R . .
H37C H 0.6755 0.4029 0.5284 0.078 Uiso 1 1 calc R . .
C38 C 0.6239(3) 0.4760(3) 0.72102(18) 0.0475(7) Uani 1 1 d . . .
H38A H 0.5237 0.5120 0.7163 0.071 Uiso 1 1 calc R . .
H38B H 0.6814 0.5149 0.7435 0.071 Uiso 1 1 calc R . .
H38C H 0.6123 0.4061 0.7650 0.071 Uiso 1 1 calc R . .
C39 C 0.7258(3) 0.57669(18) 0.55547(17) 0.0326(5) Uani 1 1 d . . .
H39A H 0.7794 0.5710 0.4940 0.049 Uiso 1 1 calc R . .
H39B H 0.7836 0.6162 0.5770 0.049 Uiso 1 1 calc R . .
H39C H 0.6255 0.6124 0.5508 0.049 Uiso 1 1 calc R . .
C41 C 0.4301(2) -0.36680(16) 1.02254(16) 0.0254(5) Uani 1 1 d . . .
H41A H 0.4555 -0.4073 1.0828 0.038 Uiso 1 1 calc R . .
H41B H 0.4714 -0.4044 0.9765 0.038 Uiso 1 1 calc R . .
H41C H 0.3199 -0.3561 1.0296 0.038 Uiso 1 1 calc R . .
C51 C 0.4109(3) -0.22697(18) 0.83715(16) 0.0277(5) Uani 1 1 d . . .
H51A H 0.4030 -0.1682 0.7813 0.042 Uiso 1 1 calc R . .
H51B H 0.3094 -0.2475 0.8712 0.042 Uiso 1 1 calc R . .
H51C H 0.4701 -0.2855 0.8186 0.042 Uiso 1 1 calc R . .
C1S C 0.6440(3) 0.1372(2) 0.4493(2) 0.0385(6) Uani 1 1 d . . .
H1S1 H 0.6277 0.1146 0.5183 0.046 Uiso 1 1 calc R . .
H1S2 H 0.7318 0.0945 0.4253 0.046 Uiso 1 1 calc R . .
Cl1 Cl 0.68397(9) 0.26764(6) 0.40638(7) 0.0677(3) Uani 1 1 d . . .
Cl2 Cl 0.48247(8) 0.11712(7) 0.41569(5) 0.0591(3) Uani 1 1 d . . .
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
N1 C14 1.366(2) . ?
N1 C2 1.384(3) . ?
N1 C15 1.482(2) . ?
C2 C3 1.404(3) . ?
C2 C7 1.417(3) . ?
C3 C4 1.374(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.423(3) . ?
C4 C41 1.501(3) . ?
C5 C6 1.370(3) . ?
C5 C51 1.501(3) . ?
C6 C7 1.409(3) . ?
C6 H6 0.9500 . ?
C7 N8 1.364(3) . ?
N8 C9 1.300(3) . ?
C9 C14 1.440(3) . ?
C9 C10 1.487(3) . ?
C10 O10 1.224(2) . ?
C10 N11 1.357(3) . ?
N11 C12 1.399(3) . ?
N11 H11 0.84(3) . ?
C12 O12 1.227(2) . ?
C12 N13 1.360(3) . ?
N13 C14 1.320(3) . ?
C15 C16 1.521(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.526(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.531(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.522(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.508(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O20 1.448(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
O20 C21 1.340(3) . ?
C21 O21 1.207(3) . ?
C21 C22 1.506(3) . ?
C22 C23 1.531(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.513(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.514(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 O25 1.213(3) . ?
C25 N26 1.376(3) . ?
N26 C27 1.398(3) . ?
N26 H26 0.90(3) . ?
C27 N32 1.344(3) . ?
C27 C28 1.393(3) . ?
C28 C29 1.379(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.375(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.393(3) . ?
C30 H30 0.9500 . ?
C31 N32 1.348(3) . ?
C31 N33 1.401(3) . ?
N33 C34 1.380(3) . ?
N33 H33 0.89(3) . ?
C34 O34 1.218(2) . ?
C34 C35 1.506(3) . ?
C35 C36 1.544(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.517(4) . ?
C36 C39 1.525(3) . ?
C36 C38 1.529(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C1S Cl1 1.747(3) . ?
C1S Cl2 1.757(3) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21150427
2 PubChem 139179464
