#------------------------------------------------------------------------------
#$Date: 2016-04-05 18:06:39 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181580 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/19/1541915.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_1541915
loop_
_publ_author_name
'Díaz-Torres, Raúl'
'Menelaou, Melita'
'Roubeau, Olivier'
'Sorrenti, Alessandro'
'Brandariz-de-Pedro, Guillem'
'Sañudo, E. Carolina'
'Teat, Simon J.'
'Fraxedas, Jordi'
'Ruiz, Eliseo'
'Aliaga-Alcalde, Núria'
_publ_section_title
;
 Multiscale study of mononuclear CoIISMMs based on curcuminoid ligands
;
_journal_issue                   4
_journal_name_full               'Chem. Sci.'
_journal_page_first              2793
_journal_paper_doi               10.1039/C5SC03298A
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C80 H56 Co N2 O4'
_chemical_formula_sum            'C80 H56 Co N2 O4'
_chemical_formula_weight         1168.20
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-08 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.705(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.4437(11)
_cell_length_b                   8.9623(9)
_cell_length_c                   29.228(3)
_cell_measurement_reflns_used    2899
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.91
_cell_volume                     2987.6(5)
_computing_cell_refinement       'Bruker SAINT v7.56a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v7.56a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            18494
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.10 Bruker AXS Madison WI US'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1218
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         4277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0590P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                2703
_reflns_number_total             4277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc03298a2.cif
_cod_data_source_block           ubimp01507
_cod_depositor_comments
'Adding full bibliography for 1541915--1541916.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1541915
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
Co1 Co 0.5000 0.5000 0.0000 0.0484(3) Uani 1 2 d S
O1 O 0.3905(2) 0.6173(3) -0.04313(8) 0.0538(8) Uani 1 1 d .
O2 O 0.5649(2) 0.3951(3) -0.05417(8) 0.0471(7) Uani 1 1 d .
N1 N 0.6321(3) 0.6793(4) -0.00157(11) 0.0560(10) Uani 1 1 d .
C1 C 0.3740(3) 0.6012(4) -0.08589(12) 0.0298(8) Uani 1 1 d .
C2 C 0.5283(3) 0.4098(4) -0.09568(12) 0.0304(8) Uani 1 1 d .
C3 C 0.4401(2) 0.5090(4) -0.11255(11) 0.0284(7) Uani 1 1 d .
H3A H 0.4238 0.5140 -0.1449 0.034 Uiso 1 1 calc R
C4 C 0.2749(3) 0.6866(3) -0.10887(11) 0.0276(8) Uani 1 1 d .
H4A H 0.2638 0.6865 -0.1414 0.033 Uiso 1 1 calc R
C5 C 0.2024(3) 0.7621(4) -0.08527(11) 0.0320(8) Uani 1 1 d .
H5A H 0.2174 0.7588 -0.0528 0.038 Uiso 1 1 calc R
C6 C 0.0997(3) 0.8521(4) -0.10292(10) 0.0264(8) Uani 1 1 d .
C7 C -0.0132(3) 0.7880(3) -0.10514(10) 0.0256(8) Uani 1 1 d .
C8 C -0.0328(3) 0.6350(4) -0.09433(11) 0.0353(9) Uani 1 1 d .
H8A H 0.0319 0.5728 -0.0848 0.042 Uiso 1 1 calc R
C9 C -0.1435(3) 0.5773(4) -0.09746(12) 0.0418(9) Uani 1 1 d .
H9A H -0.1550 0.4750 -0.0905 0.050 Uiso 1 1 calc R
C10 C -0.2409(3) 0.6678(4) -0.11085(12) 0.0421(10) Uani 1 1 d .
H10A H -0.3175 0.6264 -0.1124 0.050 Uiso 1 1 calc R
C11 C -0.2266(3) 0.8119(4) -0.12143(11) 0.0355(9) Uani 1 1 d .
H11A H -0.2935 0.8708 -0.1306 0.043 Uiso 1 1 calc R
C12 C -0.1132(3) 0.8787(4) -0.11923(11) 0.0274(8) Uani 1 1 d .
C13 C -0.0974(3) 1.0273(4) -0.13004(10) 0.0308(8) Uani 1 1 d .
H13A H -0.1641 1.0870 -0.1387 0.037 Uiso 1 1 calc R
C14 C 0.0136(3) 1.0917(4) -0.12865(11) 0.0290(8) Uani 1 1 d .
C15 C 0.0311(3) 1.2437(4) -0.14066(12) 0.0395(9) Uani 1 1 d .
H15A H -0.0349 1.3040 -0.1498 0.047 Uiso 1 1 calc R
C16 C 0.1397(3) 1.3042(4) -0.13930(12) 0.0464(10) Uani 1 1 d .
H16A H 0.1494 1.4060 -0.1472 0.056 Uiso 1 1 calc R
C17 C 0.2385(3) 1.2154(4) -0.12613(13) 0.0463(10) Uani 1 1 d .
H17A H 0.3146 1.2582 -0.1252 0.056 Uiso 1 1 calc R
C18 C 0.2267(3) 1.0704(4) -0.11477(12) 0.0370(9) Uani 1 1 d .
H18A H 0.2948 1.0127 -0.1065 0.044 Uiso 1 1 calc R
C19 C 0.1141(2) 1.0022(4) -0.11499(10) 0.0279(7) Uani 1 1 d .
C20 C 0.5851(3) 0.3085(4) -0.12736(11) 0.0296(8) Uani 1 1 d .
H20A H 0.6240 0.2239 -0.1138 0.036 Uiso 1 1 calc R
C21 C 0.5878(3) 0.3222(4) -0.17205(11) 0.0293(8) Uani 1 1 d .
H21A H 0.5475 0.4043 -0.1866 0.035 Uiso 1 1 calc R
C22 C 0.6492(2) 0.2183(3) -0.20117(10) 0.0252(8) Uani 1 1 d .
C23 C 0.7412(3) 0.2730(4) -0.22538(11) 0.0290(8) Uani 1 1 d .
C24 C 0.7767(3) 0.4250(4) -0.22417(12) 0.0356(9) Uani 1 1 d .
H24A H 0.7379 0.4938 -0.2059 0.043 Uiso 1 1 calc R
C25 C 0.8653(3) 0.4738(5) -0.24872(13) 0.0489(11) Uani 1 1 d .
H25A H 0.8862 0.5764 -0.2480 0.059 Uiso 1 1 calc R
C26 C 0.9267(3) 0.3727(6) -0.27542(13) 0.0531(12) Uani 1 1 d .
H26A H 0.9898 0.4073 -0.2918 0.064 Uiso 1 1 calc R
C27 C 0.8958(3) 0.2286(5) -0.27763(12) 0.0501(11) Uani 1 1 d .
H27A H 0.9370 0.1626 -0.2960 0.060 Uiso 1 1 calc R
C28 C 0.8029(3) 0.1718(4) -0.25319(11) 0.0351(9) Uani 1 1 d .
C29 C 0.7693(3) 0.0224(4) -0.25549(11) 0.0417(10) Uani 1 1 d .
H29A H 0.8107 -0.0443 -0.2736 0.050 Uiso 1 1 calc R
C30 C 0.6783(3) -0.0319(4) -0.23250(11) 0.0364(9) Uani 1 1 d .
C31 C 0.6425(4) -0.1859(4) -0.23601(13) 0.0509(11) Uani 1 1 d .
H31A H 0.6841 -0.2536 -0.2537 0.061 Uiso 1 1 calc R
C32 C 0.5495(4) -0.2346(5) -0.21422(15) 0.0577(12) Uani 1 1 d .
H32A H 0.5279 -0.3369 -0.2162 0.069 Uiso 1 1 calc R
C33 C 0.4846(3) -0.1362(4) -0.18870(13) 0.0465(10) Uani 1 1 d .
H33A H 0.4184 -0.1719 -0.1744 0.056 Uiso 1 1 calc R
C34 C 0.5161(3) 0.0093(4) -0.18441(12) 0.0370(8) Uani 1 1 d .
H34A H 0.4712 0.0743 -0.1671 0.044 Uiso 1 1 calc R
C35 C 0.6150(3) 0.0671(4) -0.20524(11) 0.0288(8) Uani 1 1 d .
C36 C 0.6015(4) 0.8190(6) -0.01176(14) 0.0617(12) Uani 1 1 d .
H36A H 0.5206 0.8401 -0.0186 0.074 Uiso 1 1 calc R
C37 C 0.6801(5) 0.9357(6) -0.01307(16) 0.0747(14) Uani 1 1 d .
H37A H 0.6538 1.0340 -0.0204 0.090 Uiso 1 1 calc R
C38 C 0.7987(4) 0.9056(7) -0.00339(16) 0.0790(16) Uani 1 1 d .
H38A H 0.8555 0.9827 -0.0041 0.095 Uiso 1 1 calc R
C39 C 0.8317(4) 0.7626(7) 0.00719(15) 0.0754(15) Uani 1 1 d .
H39A H 0.9120 0.7387 0.0141 0.090 Uiso 1 1 calc R
C40 C 0.7472(4) 0.6531(6) 0.00770(13) 0.0622(13) Uani 1 1 d .
H40A H 0.7716 0.5540 0.0150 0.075 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0020
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
H H 0.0000 0.0000
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
N N -0.0031 0.0040
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
O O -0.0041 0.0074
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Co Co 0.1760 1.1404
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Co1 O1 180.00(11) 3_665 .
O1 Co1 O2 90.13(9) 3_665 3_665
O1 Co1 O2 89.88(9) . 3_665
O1 Co1 O2 89.88(9) 3_665 .
O1 Co1 O2 90.12(9) . .
O2 Co1 O2 180.00(8) 3_665 .
O1 Co1 N1 90.06(12) 3_665 .
O1 Co1 N1 89.94(12) . .
O2 Co1 N1 88.51(11) 3_665 .
O2 Co1 N1 91.49(11) . .
O1 Co1 N1 89.94(12) 3_665 3_665
O1 Co1 N1 90.06(12) . 3_665
O2 Co1 N1 91.49(11) 3_665 3_665
O2 Co1 N1 88.51(11) . 3_665
N1 Co1 N1 180.00(16) . 3_665
C1 O1 Co1 126.9(2) . .
C2 O2 Co1 126.1(2) . .
C36 N1 C40 116.5(4) . .
C36 N1 Co1 121.5(3) . .
C40 N1 Co1 122.0(3) . .
O1 C1 C3 125.3(3) . .
O1 C1 C4 116.0(3) . .
C3 C1 C4 118.7(3) . .
O2 C2 C3 125.3(3) . .
O2 C2 C20 114.2(3) . .
C3 C2 C20 120.5(3) . .
C1 C3 C2 125.7(3) . .
C1 C3 H3A 117.1 . .
C2 C3 H3A 117.1 . .
C5 C4 C1 121.5(3) . .
C5 C4 H4A 119.3 . .
C1 C4 H4A 119.3 . .
C4 C5 C6 128.0(3) . .
C4 C5 H5A 116.0 . .
C6 C5 H5A 116.0 . .
C19 C6 C7 120.3(3) . .
C19 C6 C5 120.2(3) . .
C7 C6 C5 119.4(3) . .
C6 C7 C8 122.7(3) . .
C6 C7 C12 119.2(3) . .
C8 C7 C12 118.0(3) . .
C9 C8 C7 120.7(3) . .
C9 C8 H8A 119.6 . .
C7 C8 H8A 119.6 . .
C8 C9 C10 120.6(3) . .
C8 C9 H9A 119.7 . .
C10 C9 H9A 119.7 . .
C11 C10 C9 120.7(3) . .
C11 C10 H10A 119.7 . .
C9 C10 H10A 119.7 . .
C10 C11 C12 121.4(3) . .
C10 C11 H11A 119.3 . .
C12 C11 H11A 119.3 . .
C13 C12 C11 122.0(3) . .
C13 C12 C7 119.6(3) . .
C11 C12 C7 118.5(3) . .
C12 C13 C14 121.9(3) . .
C12 C13 H13A 119.0 . .
C14 C13 H13A 119.0 . .
C13 C14 C15 122.4(3) . .
C13 C14 C19 119.1(3) . .
C15 C14 C19 118.5(3) . .
C16 C15 C14 121.5(3) . .
C16 C15 H15A 119.2 . .
C14 C15 H15A 119.2 . .
C15 C16 C17 119.7(3) . .
C15 C16 H16A 120.1 . .
C17 C16 H16A 120.1 . .
C18 C17 C16 121.0(3) . .
C18 C17 H17A 119.5 . .
C16 C17 H17A 119.5 . .
C17 C18 C19 121.4(3) . .
C17 C18 H18A 119.3 . .
C19 C18 H18A 119.3 . .
C6 C19 C18 122.3(3) . .
C6 C19 C14 119.9(3) . .
C18 C19 C14 117.8(3) . .
C21 C20 C2 127.6(3) . .
C21 C20 H20A 116.2 . .
C2 C20 H20A 116.2 . .
C20 C21 C22 124.4(3) . .
C20 C21 H21A 117.8 . .
C22 C21 H21A 117.8 . .
C23 C22 C35 120.4(3) . .
C23 C22 C21 118.8(3) . .
C35 C22 C21 120.8(3) . .
C22 C23 C24 123.2(3) . .
C22 C23 C28 119.1(3) . .
C24 C23 C28 117.7(3) . .
C25 C24 C23 121.2(4) . .
C25 C24 H24A 119.4 . .
C23 C24 H24A 119.4 . .
C24 C25 C26 120.5(4) . .
C24 C25 H25A 119.7 . .
C26 C25 H25A 119.7 . .
C27 C26 C25 120.1(4) . .
C27 C26 H26A 119.9 . .
C25 C26 H26A 119.9 . .
C26 C27 C28 121.8(4) . .
C26 C27 H27A 119.1 . .
C28 C27 H27A 119.1 . .
C29 C28 C27 122.3(4) . .
C29 C28 C23 119.1(3) . .
C27 C28 C23 118.6(4) . .
C30 C29 C28 122.3(3) . .
C30 C29 H29A 118.9 . .
C28 C29 H29A 118.9 . .
C29 C30 C35 119.5(3) . .
C29 C30 C31 121.8(4) . .
C35 C30 C31 118.7(4) . .
C32 C31 C30 120.3(4) . .
C32 C31 H31A 119.9 . .
C30 C31 H31A 119.9 . .
C31 C32 C33 121.1(4) . .
C31 C32 H32A 119.5 . .
C33 C32 H32A 119.5 . .
C34 C33 C32 120.3(4) . .
C34 C33 H33A 119.9 . .
C32 C33 H33A 119.9 . .
C33 C34 C35 121.6(4) . .
C33 C34 H34A 119.2 . .
C35 C34 H34A 119.2 . .
C22 C35 C34 122.4(3) . .
C22 C35 C30 119.6(3) . .
C34 C35 C30 118.0(3) . .
N1 C36 C37 124.0(4) . .
N1 C36 H36A 118.0 . .
C37 C36 H36A 118.0 . .
C36 C37 C38 118.3(5) . .
C36 C37 H37A 120.8 . .
C38 C37 H37A 120.8 . .
C39 C38 C37 118.4(5) . .
C39 C38 H38A 120.8 . .
C37 C38 H38A 120.8 . .
C38 C39 C40 119.4(5) . .
C38 C39 H39A 120.3 . .
C40 C39 H39A 120.3 . .
N1 C40 C39 123.4(5) . .
N1 C40 H40A 118.3 . .
C39 C40 H40A 118.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.002(2) 3_665
Co1 O1 2.002(2) .
Co1 O2 2.033(2) 3_665
Co1 O2 2.033(2) .
Co1 N1 2.209(4) .
Co1 N1 2.209(4) 3_665
O1 C1 1.257(4) .
O2 C2 1.257(4) .
N1 C36 1.327(5) .
N1 C40 1.343(5) .
C1 C3 1.399(4) .
C1 C4 1.482(4) .
C2 C3 1.404(4) .
C2 C20 1.484(4) .
C3 H3A 0.9500 .
C4 C5 1.311(4) .
C4 H4A 0.9500 .
C5 C6 1.482(4) .
C5 H5A 0.9500 .
C6 C19 1.404(4) .
C6 C7 1.410(4) .
C7 C8 1.429(4) .
C7 C12 1.437(4) .
C8 C9 1.364(4) .
C8 H8A 0.9500 .
C9 C10 1.408(5) .
C9 H9A 0.9500 .
C10 C11 1.341(5) .
C10 H10A 0.9500 .
C11 C12 1.426(4) .
C11 H11A 0.9500 .
C12 C13 1.384(4) .
C13 C14 1.392(4) .
C13 H13A 0.9500 .
C14 C15 1.426(5) .
C14 C19 1.432(4) .
C15 C16 1.353(5) .
C15 H15A 0.9500 .
C16 C17 1.410(5) .
C16 H16A 0.9500 .
C17 C18 1.351(5) .
C17 H17A 0.9500 .
C18 C19 1.425(4) .
C18 H18A 0.9500 .
C20 C21 1.315(4) .
C20 H20A 0.9500 .
C21 C22 1.478(4) .
C21 H21A 0.9500 .
C22 C23 1.405(4) .
C22 C35 1.412(4) .
C23 C24 1.421(5) .
C23 C28 1.441(4) .
C24 C25 1.362(5) .
C24 H24A 0.9500 .
C25 C26 1.418(6) .
C25 H25A 0.9500 .
C26 C27 1.339(6) .
C26 H26A 0.9500 .
C27 C28 1.423(5) .
C27 H27A 0.9500 .
C28 C29 1.393(5) .
C29 C30 1.373(5) .
C29 H29A 0.9500 .
C30 C35 1.429(5) .
C30 C31 1.441(5) .
C31 C32 1.356(6) .
C31 H31A 0.9500 .
C32 C33 1.405(6) .
C32 H32A 0.9500 .
C33 C34 1.357(5) .
C33 H33A 0.9500 .
C34 C35 1.426(4) .
C34 H34A 0.9500 .
C36 C37 1.382(6) .
C36 H36A 0.9500 .
C37 C38 1.390(6) .
C37 H37A 0.9500 .
C38 C39 1.364(7) .
C38 H38A 0.9500 .
C39 C40 1.378(7) .
C39 H39A 0.9500 .
C40 H40A 0.9500 .
