#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:09:52 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179914 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/09/7020940.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_7020940
loop_
_publ_author_name
'Sanchez-Ballester, Noelia M'
'Shrestha, Lok Kumar'
'Elsegood, Mark R. J.'
'Schmitt, Wolfgang'
'Ariga, Katsuhiko'
'Anson, Christopher E.'
'Hill, Jonathan P.'
'Powell, Annie K.'
_publ_section_title
;
 Ligand displacement for fixing manganese: relevance to cellular metal ion
 transport and synthesis of polymeric coordination complexes.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2779
_journal_page_last               2785
_journal_paper_doi               10.1039/c2dt32547k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C31 H36 Fe N O6, H2 O'
_chemical_formula_sum            'C31 H38 Fe N O7'
_chemical_formula_weight         592.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.411(5)
_cell_length_b                   16.390(8)
_cell_length_c                   37.968(19)
_cell_measurement_reflns_used    259
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      12.58
_cell_measurement_theta_min      2.50
_cell_volume                     5856(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1358
_diffrn_reflns_av_sigmaI/netI    0.1115
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            43338
_diffrn_reflns_theta_full        27.18
_diffrn_reflns_theta_max         27.18
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2004/1, Sheldrick, G.M., (2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0643P)²+2.0071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1454
_reflns_number_gt                3625
_reflns_number_total             6102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32547k.txt
_cod_data_source_block           ns291
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7020940
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, 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
Fe1 Fe 0.52880(5) 0.20388(3) 0.295832(13) 0.01917(16) Uani 1 1 d .
O1 O 0.5547(3) 0.32201(17) 0.28227(8) 0.0345(7) Uani 1 1 d .
C1 C 0.4498(4) 0.3697(3) 0.28483(11) 0.0318(10) Uani 1 1 d .
C2 C 0.3193(5) 0.3394(3) 0.30405(11) 0.0358(11) Uani 1 1 d .
H2A H 0.3144 0.3661 0.3268 0.043 Uiso 1 1 calc R
H2B H 0.2356 0.3553 0.2908 0.043 Uiso 1 1 calc R
O2 O 0.4481(3) 0.44112(19) 0.27384(9) 0.0508(9) Uani 1 1 d .
O3 O 0.4227(3) 0.19105(16) 0.24954(6) 0.0269(6) Uani 1 1 d .
C3 C 0.2174(4) 0.2101(3) 0.28478(9) 0.0318(10) Uani 1 1 d .
H3A H 0.1357 0.2450 0.2809 0.038 Uiso 1 1 calc R
H3B H 0.1840 0.1592 0.2949 0.038 Uiso 1 1 calc R
C4 C 0.2897(4) 0.1931(2) 0.24996(9) 0.0232(8) Uani 1 1 d .
O4 O 0.2167(3) 0.17931(16) 0.22303(6) 0.0273(6) Uani 1 1 d .
O5 O 0.4699(3) 0.08494(17) 0.30273(7) 0.0348(7) Uani 1 1 d .
C5 C 0.5329(5) 0.0273(3) 0.32718(12) 0.0469(12) Uani 1 1 d .
H5A H 0.6168 0.0514 0.3378 0.056 Uiso 1 1 calc R
H5B H 0.5620 -0.0213 0.3145 0.056 Uiso 1 1 calc R
C6 C 0.4320(6) 0.0048(3) 0.35483(13) 0.0710(18) Uani 1 1 d .
H6A H 0.4098 0.0520 0.3688 0.107 Uiso 1 1 calc R
H6B H 0.4733 -0.0364 0.3696 0.107 Uiso 1 1 calc R
H6C H 0.3466 -0.0159 0.3443 0.107 Uiso 1 1 calc R
N1 N 0.3160(3) 0.2500(2) 0.30951(7) 0.0238(8) Uani 1 1 d .
C7 C 0.2783(4) 0.2298(2) 0.34653(9) 0.0213(9) Uani 1 1 d .
H7A H 0.2741 0.1709 0.3489 0.026 Uiso 1 1 calc R
H7B H 0.1840 0.2509 0.3514 0.026 Uiso 1 1 calc R
C8 C 0.3789(4) 0.2625(2) 0.37390(9) 0.0195(8) Uani 1 1 d .
C9 C 0.5260(4) 0.2495(2) 0.37052(8) 0.0182(8) Uani 1 1 d .
O6 O 0.5797(3) 0.21199(16) 0.34247(6) 0.0254(6) Uani 1 1 d .
C10 C 0.6187(4) 0.2753(2) 0.39742(9) 0.0187(8) Uani 1 1 d .
C11 C 0.5613(4) 0.3104(2) 0.42727(9) 0.0227(9) Uani 1 1 d .
H11 H 0.6217 0.3258 0.4455 0.027 Uiso 1 1 calc R
C12 C 0.4143(4) 0.3237(2) 0.43105(9) 0.0199(8) Uani 1 1 d .
C13 C 0.3262(4) 0.3010(2) 0.40365(9) 0.0209(8) Uani 1 1 d .
C14 C 0.7805(4) 0.2652(2) 0.39133(9) 0.0220(9) Uani 1 1 d .
C15 C 0.8256(4) 0.3227(2) 0.36168(11) 0.0318(10) Uani 1 1 d .
H15A H 0.9257 0.3171 0.3575 0.048 Uiso 1 1 calc R
H15B H 0.8049 0.3780 0.3683 0.048 Uiso 1 1 calc R
H15C H 0.7744 0.3093 0.3406 0.048 Uiso 1 1 calc R
C16 C 0.8662(4) 0.2900(3) 0.42413(10) 0.0337(10) Uani 1 1 d .
H16A H 0.8382 0.2567 0.4437 0.051 Uiso 1 1 calc R
H16B H 0.8482 0.3463 0.4295 0.051 Uiso 1 1 calc R
H16C H 0.9658 0.2825 0.4196 0.051 Uiso 1 1 calc R
C17 C 0.8169(4) 0.1760(2) 0.38361(9) 0.0217(9) Uani 1 1 d .
C18 C 0.8949(4) 0.1519(2) 0.35425(10) 0.0289(10) Uani 1 1 d .
H18 H 0.9224 0.1910 0.3378 0.035 Uiso 1 1 calc R
C19 C 0.9325(4) 0.0715(3) 0.34892(12) 0.0364(11) Uani 1 1 d .
H19 H 0.9841 0.0571 0.3290 0.044 Uiso 1 1 calc R
C20 C 0.8943(5) 0.0120(3) 0.37295(13) 0.0398(11) Uani 1 1 d .
H20 H 0.9214 -0.0420 0.3696 0.048 Uiso 1 1 calc R
C21 C 0.8151(4) 0.0345(3) 0.40198(12) 0.0390(11) Uani 1 1 d .
H21 H 0.7875 -0.0049 0.4182 0.047 Uiso 1 1 calc R
C22 C 0.7761(4) 0.1154(3) 0.40720(10) 0.0307(10) Uani 1 1 d .
H22 H 0.7219 0.1292 0.4268 0.037 Uiso 1 1 calc R
C23 C 0.3474(4) 0.3594(2) 0.46493(9) 0.0232(9) Uani 1 1 d .
C24 C 0.2509(4) 0.2936(2) 0.48082(9) 0.0302(9) Uani 1 1 d .
H24A H 0.2081 0.3140 0.5020 0.045 Uiso 1 1 calc R
H24B H 0.3062 0.2460 0.4862 0.045 Uiso 1 1 calc R
H24C H 0.1778 0.2797 0.4642 0.045 Uiso 1 1 calc R
C25 C 0.4592(4) 0.3811(3) 0.49277(10) 0.0340(10) Uani 1 1 d .
H25A H 0.4127 0.4018 0.5134 0.051 Uiso 1 1 calc R
H25B H 0.5221 0.4220 0.4835 0.051 Uiso 1 1 calc R
H25C H 0.5127 0.3333 0.4988 0.051 Uiso 1 1 calc R
C26 C 0.2663(4) 0.4374(2) 0.45585(9) 0.0229(9) Uani 1 1 d .
C27 C 0.3381(5) 0.5022(2) 0.44056(11) 0.0323(10) Uani 1 1 d .
H27 H 0.4337 0.4963 0.4350 0.039 Uiso 1 1 calc R
C28 C 0.2713(5) 0.5754(3) 0.43342(11) 0.0408(12) Uani 1 1 d .
H28 H 0.3225 0.6182 0.4236 0.049 Uiso 1 1 calc R
C29 C 0.1301(5) 0.5850(3) 0.44072(12) 0.0438(12) Uani 1 1 d .
H29 H 0.0852 0.6343 0.4360 0.053 Uiso 1 1 calc R
C30 C 0.0548(5) 0.5215(3) 0.45503(11) 0.0408(12) Uani 1 1 d .
H30 H -0.0417 0.5275 0.4596 0.049 Uiso 1 1 calc R
C31 C 0.1226(4) 0.4482(3) 0.46267(10) 0.0317(10) Uani 1 1 d .
H31 H 0.0707 0.4057 0.4725 0.038 Uiso 1 1 calc R
O7 O 0.6815(4) 0.5082(2) 0.24140(10) 0.0495(9) Uani 1 1 d .
H7Y H 0.755(5) 0.483(3) 0.2403(11) 0.034(14) Uiso 1 1 d .
H7X H 0.639(7) 0.475(4) 0.2586(17) 0.11(3) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O6 Fe1 O4 97.59(11) . 6_656
O6 Fe1 O1 98.33(12) . .
O4 Fe1 O1 89.70(11) 6_656 .
O6 Fe1 O3 165.49(11) . .
O4 Fe1 O3 96.12(10) 6_656 .
O1 Fe1 O3 86.45(11) . .
O6 Fe1 O5 90.93(11) . .
O4 Fe1 O5 95.49(12) 6_656 .
O1 Fe1 O5 168.71(11) . .
O3 Fe1 O5 83.04(11) . .
O6 Fe1 N1 89.15(11) . .
O4 Fe1 N1 169.13(11) 6_656 .
O1 Fe1 N1 80.86(11) . .
O3 Fe1 N1 78.03(11) . .
O5 Fe1 N1 92.90(12) . .
C1 O1 Fe1 118.6(3) . .
O2 C1 O1 124.5(4) . .
O2 C1 C2 117.4(4) . .
O1 C1 C2 118.0(4) . .
N1 C2 C1 114.1(3) . .
C4 O3 Fe1 118.5(2) . .
N1 C3 C4 110.8(3) . .
O3 C4 O4 122.2(3) . .
O3 C4 C3 117.7(3) . .
O4 C4 C3 120.0(3) . .
C4 O4 Fe1 139.4(2) . 6_556
C5 O5 Fe1 126.3(3) . .
O5 C5 C6 111.0(4) . .
C3 N1 C2 111.3(3) . .
C3 N1 C7 110.7(3) . .
C2 N1 C7 111.0(3) . .
C3 N1 Fe1 105.7(2) . .
C2 N1 Fe1 106.7(2) . .
C7 N1 Fe1 111.3(2) . .
N1 C7 C8 115.0(3) . .
C13 C8 C9 119.7(3) . .
C13 C8 C7 120.0(3) . .
C9 C8 C7 120.2(3) . .
O6 C9 C8 121.2(3) . .
O6 C9 C10 118.9(3) . .
C8 C9 C10 119.9(3) . .
C9 O6 Fe1 134.9(2) . .
C11 C10 C9 118.5(3) . .
C11 C10 C14 123.5(3) . .
C9 C10 C14 118.0(3) . .
C10 C11 C12 122.2(3) . .
C13 C12 C11 118.1(3) . .
C13 C12 C23 118.9(3) . .
C11 C12 C23 122.9(3) . .
C12 C13 C8 121.4(3) . .
C15 C14 C17 112.7(3) . .
C15 C14 C16 106.7(3) . .
C17 C14 C16 106.9(3) . .
C15 C14 C10 108.5(3) . .
C17 C14 C10 110.5(3) . .
C16 C14 C10 111.5(3) . .
C22 C17 C18 117.2(4) . .
C22 C17 C14 119.8(3) . .
C18 C17 C14 122.9(3) . .
C19 C18 C17 121.6(4) . .
C18 C19 C20 120.7(4) . .
C21 C20 C19 118.6(4) . .
C20 C21 C22 120.7(4) . .
C21 C22 C17 121.1(4) . .
C26 C23 C25 107.6(3) . .
C26 C23 C24 112.4(3) . .
C25 C23 C24 107.4(3) . .
C26 C23 C12 109.4(3) . .
C25 C23 C12 112.4(3) . .
C24 C23 C12 107.6(3) . .
C27 C26 C31 117.0(4) . .
C27 C26 C23 119.5(3) . .
C31 C26 C23 123.4(4) . .
C28 C27 C26 121.7(4) . .
C29 C28 C27 120.2(4) . .
C28 C29 C30 119.7(4) . .
C29 C30 C31 120.1(4) . .
C26 C31 C30 121.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O6 1.839(2) .
Fe1 O4 1.950(3) 6_656
Fe1 O1 2.018(3) .
Fe1 O3 2.032(3) .
Fe1 O5 2.044(3) .
Fe1 N1 2.202(3) .
O1 C1 1.263(5) .
C1 O2 1.243(5) .
C1 C2 1.512(6) .
C2 N1 1.481(5) .
O3 C4 1.252(4) .
C3 N1 1.473(5) .
C3 C4 1.512(5) .
C4 O4 1.252(4) .
O4 Fe1 1.950(3) 6_556
O5 C5 1.451(5) .
C5 C6 1.463(7) .
N1 C7 1.487(4) .
C7 C8 1.505(5) .
C8 C13 1.386(5) .
C8 C9 1.406(5) .
C9 O6 1.330(4) .
C9 C10 1.408(5) .
C10 C11 1.382(5) .
C10 C14 1.549(5) .
C11 C12 1.407(5) .
C12 C13 1.382(5) .
C12 C23 1.547(5) .
C14 C15 1.528(5) .
C14 C17 1.529(5) .
C14 C16 1.539(5) .
C17 C22 1.392(5) .
C17 C18 1.392(5) .
C18 C19 1.380(6) .
C19 C20 1.383(6) .
C20 C21 1.381(6) .
C21 C22 1.390(6) .
C23 C26 1.529(5) .
C23 C25 1.533(5) .
C23 C24 1.533(5) .
C26 C27 1.386(5) .
C26 C31 1.388(5) .
C27 C28 1.380(6) .
C28 C29 1.367(6) .
C29 C30 1.370(6) .
C30 C31 1.391(6) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7X O2 0.94(7) 1.97(7) 2.748(5) 139(6) .
O7 H7Y O2 0.81(5) 2.01(5) 2.800(5) 164(4) 6_656
