#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/60/7006098.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_7006098
loop_
_publ_author_name
'Cuevas, Alicia'
'Kremer, Carlos'
'Suescun, Leopoldo'
'Russi, Silvia'
'Mombrú, Alvaro W.'
'Lloret, Francesc'
'Julve, Miguel'
'Faus, Juan'
_publ_section_title
;
 Synthesis, crystal structure and magnetic properties of novel
 heterobimetallic malonate-bridged MIIReIV complexes (M = Mn, Fe, Co
 and Ni)
;
_journal_issue                   45
_journal_name_full               'Dalton Transactions'
_journal_page_first              5305
_journal_paper_doi               10.1039/b708927a
_journal_year                    2007
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
'C17 H18 Cl4 Mn1 N2 O6 Re1, C14 H12 N2, C2 H3 N, H2 O'
_chemical_formula_sum            'C33 H35 Cl4 Mn N5 O7 Re'
_chemical_formula_weight         996.6
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2004-06-30T15:14:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 97.74(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.389(2)
_cell_length_b                   26.676(10)
_cell_length_c                   20.655(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.15
_cell_measurement_theta_min      10.05
_cell_measurement_wavelength     0.71073
_cell_volume                     4034(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Software, 1997'
_computing_data_collection       'MSC/AFC Diffractometer Software, 1997'
_computing_data_reduction        'MSC/AFC Diffractometer Software, 1997'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1246
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9281
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        40
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.625
_exptl_absorpt_correction_T_max  0.8686
_exptl_absorpt_correction_T_min  0.3180
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
MSC/AFC Diffractometer Software, 1997
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.371
_refine_diff_density_min         -9.804
_refine_diff_density_rms         0.394
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7091
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1362
_refine_ls_R_factor_gt           0.1091
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.20P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2523
_refine_ls_wR_factor_ref         0.2766
_reflns_number_gt                5021
_reflns_number_total             7091
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708927a.txt
_cod_data_source_block           cmp5
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C33 H35 Cl4 Mn1 N5 O7 Re1'
_cod_database_code               7006098
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.17804(6) 0.865653(17) 0.22621(3) 0.0335(3) Uani 1 1 d . . .
Mn1 Mn 0.7112(2) 0.71857(7) 0.24457(10) 0.0309(5) Uani 1 1 d . . .
Cl3 Cl 0.1913(6) 0.88661(17) 0.1171(2) 0.0605(11) Uani 1 1 d . . .
Cl4 Cl 0.1623(6) 0.83868(17) 0.3340(2) 0.0613(10) Uani 1 1 d . . .
Cl1 Cl 0.4271(5) 0.91611(15) 0.2609(2) 0.0615(11) Uani 1 1 d . . .
Cl2 Cl -0.0434(6) 0.92571(15) 0.2353(3) 0.0643(12) Uani 1 1 d . . .
O4 O 0.4494(12) 0.7336(3) 0.1870(5) 0.042(2) Uani 1 1 d . . .
O1W O 0.9997(12) 0.7161(3) 0.2947(5) 0.040(2) Uani 1 1 d . . .
O3 O -0.1393(12) 0.7422(4) 0.1632(5) 0.042(2) Uani 1 1 d . . .
O1 O -0.0201(12) 0.8147(3) 0.1975(5) 0.039(2) Uani 1 1 d . . .
O2 O 0.3542(12) 0.8072(3) 0.2192(5) 0.043(2) Uani 1 1 d . . .
O2W O 0.7142(12) 0.7966(3) 0.2812(5) 0.043(2) Uani 1 1 d . . .
N12 N 0.7029(14) 0.6356(4) 0.2161(6) 0.036(3) Uani 1 1 d . . .
N11 N 0.6360(14) 0.6760(4) 0.3344(6) 0.038(3) Uani 1 1 d . . .
C15 C 0.806(2) 0.5493(6) 0.3860(10) 0.057(5) Uani 1 1 d . . .
H15 H 0.8387 0.5312 0.4242 0.068 Uiso 1 1 calc R . .
C110 C 0.7115(19) 0.6140(5) 0.1592(7) 0.041(3) Uani 1 1 d . . .
C111 C 0.7367(17) 0.6065(5) 0.2723(6) 0.033(3) Uani 1 1 d U . .
C12 C 0.617(2) 0.6680(7) 0.4466(8) 0.055(4) Uani 1 1 d . . .
H12 H 0.5844 0.682 0.4846 0.066 Uiso 1 1 calc R . .
C14 C 0.7364(18) 0.5987(6) 0.3904(8) 0.048(4) Uani 1 1 d . . .
C11 C 0.5891(19) 0.6940(6) 0.3887(8) 0.048(4) Uani 1 1 d . . .
C13 C 0.693(2) 0.6222(7) 0.4480(8) 0.057(5) Uani 1 1 d . . .
H13 H 0.7178 0.6054 0.4877 0.068 Uiso 1 1 calc R . .
C112 C 0.7044(17) 0.6286(5) 0.3335(7) 0.038(3) Uani 1 1 d . . .
C17 C 0.7871(17) 0.5558(5) 0.2689(8) 0.047(4) Uani 1 1 d . . .
C19 C 0.755(2) 0.5635(6) 0.1542(9) 0.055(4) Uani 1 1 d . . .
H19 H 0.7542 0.5489 0.1133 0.067 Uiso 1 1 calc R . .
C1 C -0.0137(16) 0.7731(5) 0.1688(6) 0.034(3) Uani 1 1 d . . .
C16 C 0.826(2) 0.5278(6) 0.3282(9) 0.054(4) Uani 1 1 d . . .
H16 H 0.8657 0.4947 0.3269 0.064 Uiso 1 1 calc R . .
C114 C 0.671(3) 0.6463(6) 0.0976(8) 0.057(4) Uani 1 1 d . . .
H11A H 0.6429 0.6799 0.1096 0.086 Uiso 1 1 calc R . .
H11B H 0.5683 0.6325 0.0697 0.086 Uiso 1 1 calc R . .
H11C H 0.7757 0.6466 0.0747 0.086 Uiso 1 1 calc R . .
C113 C 0.497(2) 0.7450(7) 0.3861(9) 0.064(5) Uani 1 1 d . . .
H11D H 0.4869 0.7579 0.3424 0.097 Uiso 1 1 calc R . .
H11E H 0.5691 0.7676 0.4153 0.097 Uiso 1 1 calc R . .
H11F H 0.3778 0.7418 0.399 0.097 Uiso 1 1 calc R . .
C3 C 0.3302(16) 0.7676(4) 0.1845(6) 0.029(3) Uani 1 1 d U . .
C18 C 0.799(2) 0.5353(7) 0.2102(10) 0.061(5) Uani 1 1 d . . .
H18 H 0.8378 0.5023 0.2073 0.073 Uiso 1 1 calc R . .
C2 C 0.1557(17) 0.7600(6) 0.1376(7) 0.041(3) Uani 1 1 d . . .
H2A H 0.1482 0.7253 0.1234 0.05 Uiso 1 1 calc R . .
H2B H 0.1594 0.7808 0.0993 0.05 Uiso 1 1 calc R . .
N22 N 1.1889(15) 0.6276(4) 0.3255(6) 0.037(2) Uani 1 1 d U . .
C212 C 1.1723(18) 0.6358(5) 0.4404(7) 0.036(3) Uani 1 1 d . . .
N21 N 1.1123(14) 0.6831(4) 0.4303(6) 0.037(2) Uani 1 1 d . . .
C211 C 1.2138(18) 0.6063(5) 0.3856(7) 0.038(3) Uani 1 1 d U . .
C210 C 1.2319(17) 0.6008(5) 0.2745(8) 0.044(3) Uani 1 1 d . . .
C24 C 1.203(2) 0.6130(7) 0.5034(7) 0.053(4) Uani 1 1 d . . .
C214 C 1.208(2) 0.6251(6) 0.2084(8) 0.053(4) Uani 1 1 d . . .
H21A H 1.1645 0.6588 0.2121 0.08 Uiso 1 1 calc R . .
H21B H 1.1203 0.6064 0.1793 0.08 Uiso 1 1 calc R . .
H21C H 1.3225 0.6257 0.1916 0.08 Uiso 1 1 calc R . .
C21 C 1.0753(19) 0.7102(6) 0.4807(7) 0.048(4) Uani 1 1 d . . .
C27 C 1.2790(18) 0.5560(5) 0.3957(9) 0.049(4) Uani 1 1 d . . .
C28 C 1.318(2) 0.5296(6) 0.3425(11) 0.063(5) Uani 1 1 d . . .
H28 H 1.3604 0.4968 0.348 0.075 Uiso 1 1 calc R . .
C29 C 1.295(2) 0.5505(7) 0.2815(10) 0.061(5) Uani 1 1 d . . .
H29 H 1.3211 0.5323 0.2454 0.073 Uiso 1 1 calc R . .
C23 C 1.176(3) 0.6431(8) 0.5552(9) 0.068(6) Uani 1 1 d . . .
H23 H 1.2053 0.631 0.5976 0.082 Uiso 1 1 calc R . .
C22 C 1.107(2) 0.6909(8) 0.5453(8) 0.065(5) Uani 1 1 d . . .
H22 H 1.0822 0.7102 0.5805 0.078 Uiso 1 1 calc R . .
C26 C 1.302(2) 0.5374(7) 0.4627(12) 0.071(6) Uani 1 1 d . . .
H26 H 1.3429 0.5047 0.4701 0.085 Uiso 1 1 calc R . .
C25 C 1.268(3) 0.5636(7) 0.5126(11) 0.071(6) Uani 1 1 d . . .
H25 H 1.2867 0.5498 0.5543 0.085 Uiso 1 1 calc R . .
C213 C 1.008(3) 0.7633(7) 0.4668(9) 0.070(5) Uani 1 1 d . . .
H21D H 0.9949 0.7694 0.4206 0.104 Uiso 1 1 calc R . .
H21E H 1.0947 0.7865 0.4888 0.104 Uiso 1 1 calc R . .
H21F H 0.8922 0.7676 0.4822 0.104 Uiso 1 1 calc R . .
C31 C 0.656(8) 0.8670(19) 0.479(2) 0.206(12) Uani 1 1 d D . .
N31 N 0.633(7) 0.8491(17) 0.5272(18) 0.206(12) Uani 1 1 d D . .
C32 C 0.713(7) 0.8886(18) 0.4202(19) 0.206(12) Uani 1 1 d D . .
H32A H 0.7505 0.9228 0.4285 0.309 Uiso 1 1 calc R . .
H32B H 0.6133 0.8876 0.3854 0.309 Uiso 1 1 calc R . .
H32C H 0.814 0.8697 0.4079 0.309 Uiso 1 1 calc R . .
O3W O 0.264(16) 0.977(4) 0.452(5) 0.25(3) Uani 0.5 1 d P . .
O4W O 0.247(16) 0.984(4) 0.400(5) 0.25(3) Uani 0.5 1 d P . .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 '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
_geom_angle_publ_flag
O1 Re1 O2 84.8(4) . . ?
O1 Re1 Cl1 173.4(3) . . ?
O2 Re1 Cl1 88.7(3) . . ?
O1 Re1 Cl2 89.9(3) . . ?
O2 Re1 Cl2 174.2(3) . . ?
Cl1 Re1 Cl2 96.52(16) . . ?
O1 Re1 Cl3 90.0(3) . . ?
O2 Re1 Cl3 90.2(3) . . ?
Cl1 Re1 Cl3 91.40(18) . . ?
Cl2 Re1 Cl3 91.98(17) . . ?
O1 Re1 Cl4 86.9(3) . . ?
O2 Re1 Cl4 87.0(3) . . ?
Cl1 Re1 Cl4 91.37(17) . . ?
Cl2 Re1 Cl4 90.54(17) . . ?
Cl3 Re1 Cl4 176.03(15) . . ?
O4 Mn1 O2W 88.9(3) . . ?
O4 Mn1 O3 91.7(4) . 1_655 ?
O2W Mn1 O3 90.5(4) . 1_655 ?
O4 Mn1 O1W 169.0(4) . . ?
O2W Mn1 O1W 84.5(4) . . ?
O3 Mn1 O1W 79.6(3) 1_655 . ?
O4 Mn1 N12 92.7(4) . . ?
O2W Mn1 N12 174.7(4) . . ?
O3 Mn1 N12 94.5(4) 1_655 . ?
O1W Mn1 N12 94.6(4) . . ?
O4 Mn1 N11 103.8(4) . . ?
O2W Mn1 N11 100.3(4) . . ?
O3 Mn1 N11 161.1(4) 1_655 . ?
O1W Mn1 N11 86.0(4) . . ?
N12 Mn1 N11 74.4(4) . . ?
C3 O4 Mn1 136.3(9) . . ?
C1 O3 Mn1 124.1(9) . 1_455 ?
C1 O1 Re1 131.0(8) . . ?
C3 O2 Re1 129.0(8) . . ?
C110 N12 C111 118.4(12) . . ?
C110 N12 Mn1 130.5(10) . . ?
C111 N12 Mn1 109.2(9) . . ?
C11 N11 C112 119.6(13) . . ?
C11 N11 Mn1 129.0(10) . . ?
C112 N11 Mn1 108.4(9) . . ?
C16 C15 C14 122.4(15) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
N12 C110 C19 122.0(15) . . ?
N12 C110 C114 117.8(13) . . ?
C19 C110 C114 120.2(14) . . ?
N12 C111 C17 120.8(13) . . ?
N12 C111 C112 118.1(12) . . ?
C17 C111 C112 120.9(13) . . ?
C13 C12 C11 119.5(16) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C112 C14 C13 114.6(15) . . ?
C112 C14 C15 119.4(16) . . ?
C13 C14 C15 126.0(16) . . ?
N11 C11 C12 122.3(15) . . ?
N11 C11 C113 117.8(15) . . ?
C12 C11 C113 119.9(15) . . ?
C12 C13 C14 121.7(15) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
N11 C112 C14 122.2(14) . . ?
N11 C112 C111 119.8(12) . . ?
C14 C112 C111 117.9(13) . . ?
C18 C17 C111 119.2(15) . . ?
C18 C17 C16 121.9(15) . . ?
C111 C17 C16 118.9(16) . . ?
C18 C19 C110 119.7(16) . . ?
C18 C19 H19 120.1 . . ?
C110 C19 H19 120.1 . . ?
O3 C1 O1 123.8(12) . . ?
O3 C1 C2 117.2(12) . . ?
O1 C1 C2 119.0(11) . . ?
C15 C16 C17 120.0(15) . . ?
C15 C16 H16 120 . . ?
C17 C16 H16 120 . . ?
C110 C114 H11A 109.5 . . ?
C110 C114 H11B 109.5 . . ?
H11A C114 H11B 109.5 . . ?
C110 C114 H11C 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
C11 C113 H11D 109.5 . . ?
C11 C113 H11E 109.5 . . ?
H11D C113 H11E 109.5 . . ?
C11 C113 H11F 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
O4 C3 O2 122.0(11) . . ?
O4 C3 C2 117.2(11) . . ?
O2 C3 C2 120.8(11) . . ?
C17 C18 C19 119.7(15) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C3 C2 C1 111.9(12) . . ?
C3 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C210 N22 C211 118.5(12) . . ?
N21 C212 C24 123.4(14) . . ?
N21 C212 C211 119.5(12) . . ?
C24 C212 C211 117.1(13) . . ?
C21 N21 C212 119.2(13) . . ?
N22 C211 C27 121.9(13) . . ?
N22 C211 C212 118.1(12) . . ?
C27 C211 C212 120.0(13) . . ?
N22 C210 C29 122.0(15) . . ?
N22 C210 C214 118.1(13) . . ?
C29 C210 C214 119.8(15) . . ?
C23 C24 C25 121.6(16) . . ?
C23 C24 C212 116.1(16) . . ?
C25 C24 C212 122.2(18) . . ?
C210 C214 H21A 109.5 . . ?
C210 C214 H21B 109.5 . . ?
H21A C214 H21B 109.5 . . ?
C210 C214 H21C 109.5 . . ?
H21A C214 H21C 109.5 . . ?
H21B C214 H21C 109.5 . . ?
N21 C21 C22 121.0(16) . . ?
N21 C21 C213 117.2(15) . . ?
C22 C21 C213 121.7(15) . . ?
C28 C27 C211 118.0(15) . . ?
C28 C27 C26 125.1(15) . . ?
C211 C27 C26 116.8(16) . . ?
C27 C28 C29 121.1(15) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C28 C29 C210 118.4(17) . . ?
C28 C29 H29 120.8 . . ?
C210 C29 H29 120.8 . . ?
C24 C23 C22 121.0(15) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C22 C21 119.1(17) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C25 C26 C27 124.0(16) . . ?
C25 C26 H26 118 . . ?
C27 C26 H26 118 . . ?
C26 C25 C24 119.8(18) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C21 C213 H21D 109.5 . . ?
C21 C213 H21E 109.5 . . ?
H21D C213 H21E 109.5 . . ?
C21 C213 H21F 109.5 . . ?
H21D C213 H21F 109.5 . . ?
H21E C213 H21F 109.5 . . ?
N31 C31 C32 172(7) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
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
Re1 O1 2.028(9) . ?
Re1 O2 2.048(9) . ?
Re1 Cl1 2.314(4) . ?
Re1 Cl2 2.315(4) . ?
Re1 Cl3 2.337(4) . ?
Re1 Cl4 2.357(4) . ?
Mn1 O4 2.167(9) . ?
Mn1 O2W 2.214(10) . ?
Mn1 O3 2.224(9) 1_655 ?
Mn1 O1W 2.242(9) . ?
Mn1 N12 2.289(10) . ?
Mn1 N11 2.306(11) . ?
O4 C3 1.260(14) . ?
O3 C1 1.235(15) . ?
O3 Mn1 2.224(9) 1_455 ?
O1 C1 1.261(16) . ?
O2 C3 1.275(15) . ?
N12 C110 1.317(18) . ?
N12 C111 1.391(17) . ?
N11 C11 1.309(19) . ?
N11 C112 1.363(18) . ?
C15 C16 1.35(3) . ?
C15 C14 1.42(2) . ?
C15 H15 0.93 . ?
C110 C19 1.39(2) . ?
C110 C114 1.53(2) . ?
C111 C17 1.407(18) . ?
C111 C112 1.44(2) . ?
C12 C13 1.34(3) . ?
C12 C11 1.37(2) . ?
C12 H12 0.93 . ?
C14 C112 1.41(2) . ?
C14 C13 1.42(2) . ?
C11 C113 1.52(2) . ?
C13 H13 0.93 . ?
C17 C18 1.34(2) . ?
C17 C16 1.43(2) . ?
C19 C18 1.38(3) . ?
C19 H19 0.93 . ?
C1 C2 1.525(18) . ?
C16 H16 0.93 . ?
C114 H11A 0.96 . ?
C114 H11B 0.96 . ?
C114 H11C 0.96 . ?
C113 H11D 0.96 . ?
C113 H11E 0.96 . ?
C113 H11F 0.96 . ?
C3 C2 1.519(17) . ?
C18 H18 0.93 . ?
C2 H2A 0.97 . ?
C2 H2B 0.97 . ?
N22 C210 1.346(19) . ?
N22 C211 1.354(18) . ?
C212 N21 1.344(16) . ?
C212 C24 1.43(2) . ?
C212 C211 1.45(2) . ?
N21 C21 1.324(18) . ?
C211 C27 1.430(18) . ?
C210 C29 1.42(2) . ?
C210 C214 1.50(2) . ?
C24 C23 1.37(3) . ?
C24 C25 1.41(3) . ?
C214 H21A 0.96 . ?
C214 H21B 0.96 . ?
C214 H21C 0.96 . ?
C21 C22 1.42(2) . ?
C21 C213 1.52(2) . ?
C27 C28 1.37(3) . ?
C27 C26 1.46(3) . ?
C28 C29 1.37(3) . ?
C28 H28 0.93 . ?
C29 H29 0.93 . ?
C23 C22 1.38(3) . ?
C23 H23 0.93 . ?
C22 H22 0.93 . ?
C26 C25 1.30(3) . ?
C26 H26 0.93 . ?
C25 H25 0.93 . ?
C213 H21D 0.96 . ?
C213 H21E 0.96 . ?
C213 H21F 0.96 . ?
C31 N31 1.14(6) . ?
C31 C32 1.46(6) . ?
C32 H32A 0.96 . ?
C32 H32B 0.96 . ?
C32 H32C 0.96 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2W Mn1 O4 C3 -12.8(12) . . . . ?
O3 Mn1 O4 C3 -103.3(12) 1_655 . . . ?
O1W Mn1 O4 C3 -66(3) . . . . ?
N12 Mn1 O4 C3 162.1(12) . . . . ?
N11 Mn1 O4 C3 87.5(12) . . . . ?
O2 Re1 O1 C1 -19.7(11) . . . . ?
Cl2 Re1 O1 C1 162.5(11) . . . . ?
Cl3 Re1 O1 C1 70.5(11) . . . . ?
Cl4 Re1 O1 C1 -106.9(11) . . . . ?
O1 Re1 O2 C3 24.7(11) . . . . ?
Cl1 Re1 O2 C3 -156.7(11) . . . . ?
Cl3 Re1 O2 C3 -65.3(11) . . . . ?
Cl4 Re1 O2 C3 111.9(11) . . . . ?
O4 Mn1 N12 C110 67.4(12) . . . . ?
O3 Mn1 N12 C110 -24.6(12) 1_655 . . . ?
O1W Mn1 N12 C110 -104.4(12) . . . . ?
N11 Mn1 N12 C110 171.0(12) . . . . ?
O4 Mn1 N12 C111 -128.9(8) . . . . ?
O3 Mn1 N12 C111 139.1(8) 1_655 . . . ?
O1W Mn1 N12 C111 59.3(9) . . . . ?
N11 Mn1 N12 C111 -25.3(8) . . . . ?
O4 Mn1 N11 C11 -84.8(12) . . . . ?
O2W Mn1 N11 C11 6.6(12) . . . . ?
O3 Mn1 N11 C11 130.7(14) 1_655 . . . ?
O1W Mn1 N11 C11 90.3(12) . . . . ?
N12 Mn1 N11 C11 -173.8(12) . . . . ?
O4 Mn1 N11 C112 115.3(8) . . . . ?
O2W Mn1 N11 C112 -153.3(8) . . . . ?
O3 Mn1 N11 C112 -29.2(16) 1_655 . . . ?
O1W Mn1 N11 C112 -69.6(8) . . . . ?
N12 Mn1 N11 C112 26.4(8) . . . . ?
C111 N12 C110 C19 -1(2) . . . . ?
Mn1 N12 C110 C19 161.7(11) . . . . ?
C111 N12 C110 C114 179.0(12) . . . . ?
Mn1 N12 C110 C114 -18.5(19) . . . . ?
C110 N12 C111 C17 2.9(18) . . . . ?
Mn1 N12 C111 C17 -163.1(10) . . . . ?
C110 N12 C111 C112 -172.2(11) . . . . ?
Mn1 N12 C111 C112 21.8(13) . . . . ?
C16 C15 C14 C112 -7(2) . . . . ?
C16 C15 C14 C13 173.1(14) . . . . ?
C112 N11 C11 C12 4(2) . . . . ?
Mn1 N11 C11 C12 -153.5(11) . . . . ?
C112 N11 C11 C113 -174.4(12) . . . . ?
Mn1 N11 C11 C113 27.7(18) . . . . ?
C13 C12 C11 N11 -1(2) . . . . ?
C13 C12 C11 C113 177.7(14) . . . . ?
C11 C12 C13 C14 -3(2) . . . . ?
C112 C14 C13 C12 4(2) . . . . ?
C15 C14 C13 C12 -175.9(14) . . . . ?
C11 N11 C112 C14 -3.5(18) . . . . ?
Mn1 N11 C112 C14 158.5(10) . . . . ?
C11 N11 C112 C111 173.0(12) . . . . ?
Mn1 N11 C112 C111 -25.0(13) . . . . ?
C13 C14 C112 N11 -0.5(18) . . . . ?
C15 C14 C112 N11 179.3(12) . . . . ?
C13 C14 C112 C111 -177.1(11) . . . . ?
C15 C14 C112 C111 2.7(18) . . . . ?
N12 C111 C112 N11 2.4(18) . . . . ?
C17 C111 C112 N11 -172.6(11) . . . . ?
N12 C111 C112 C14 179.1(11) . . . . ?
C17 C111 C112 C14 4.0(18) . . . . ?
N12 C111 C17 C18 -1(2) . . . . ?
C112 C111 C17 C18 173.9(13) . . . . ?
N12 C111 C17 C16 178.0(12) . . . . ?
C112 C111 C17 C16 -7.1(19) . . . . ?
N12 C110 C19 C18 -3(2) . . . . ?
C114 C110 C19 C18 177.1(15) . . . . ?
Mn1 O3 C1 O1 -46.8(16) 1_455 . . . ?
Mn1 O3 C1 C2 134.8(10) 1_455 . . . ?
Re1 O1 C1 O3 168.4(9) . . . . ?
Re1 O1 C1 C2 -13.3(17) . . . . ?
C14 C15 C16 C17 4(2) . . . . ?
C18 C17 C16 C15 -177.7(15) . . . . ?
C111 C17 C16 C15 3(2) . . . . ?
Mn1 O4 C3 O2 5(2) . . . . ?
Mn1 O4 C3 C2 -175.6(9) . . . . ?
Re1 O2 C3 O4 -177.3(9) . . . . ?
Re1 O2 C3 C2 3.6(18) . . . . ?
C111 C17 C18 C19 -3(2) . . . . ?
C16 C17 C18 C19 178.1(15) . . . . ?
C110 C19 C18 C17 5(2) . . . . ?
O4 C3 C2 C1 135.3(12) . . . . ?
O2 C3 C2 C1 -45.5(17) . . . . ?
O3 C1 C2 C3 -131.1(12) . . . . ?
O1 C1 C2 C3 50.5(16) . . . . ?
C24 C212 N21 C21 -1.4(19) . . . . ?
C211 C212 N21 C21 -179.7(12) . . . . ?
C210 N22 C211 C27 -1.8(19) . . . . ?
C210 N22 C211 C212 178.2(11) . . . . ?
N21 C212 C211 N22 -0.4(18) . . . . ?
C24 C212 C211 N22 -178.8(12) . . . . ?
N21 C212 C211 C27 179.6(12) . . . . ?
C24 C212 C211 C27 1.2(19) . . . . ?
C211 N22 C210 C29 2.5(19) . . . . ?
C211 N22 C210 C214 -178.8(12) . . . . ?
N21 C212 C24 C23 -3(2) . . . . ?
C211 C212 C24 C23 175.0(13) . . . . ?
N21 C212 C24 C25 -179.2(14) . . . . ?
C211 C212 C24 C25 -1(2) . . . . ?
C212 N21 C21 C22 3(2) . . . . ?
C212 N21 C21 C213 180.0(13) . . . . ?
N22 C211 C27 C28 1(2) . . . . ?
C212 C211 C27 C28 -179.5(13) . . . . ?
N22 C211 C27 C26 179.5(13) . . . . ?
C212 C211 C27 C26 -0.5(19) . . . . ?
C211 C27 C28 C29 0(2) . . . . ?
C26 C27 C28 C29 -178.8(15) . . . . ?
C27 C28 C29 C210 1(2) . . . . ?
N22 C210 C29 C28 -2(2) . . . . ?
C214 C210 C29 C28 179.4(14) . . . . ?
C25 C24 C23 C22 -178.1(17) . . . . ?
C212 C24 C23 C22 6(2) . . . . ?
C24 C23 C22 C21 -4(3) . . . . ?
N21 C21 C22 C23 -1(2) . . . . ?
C213 C21 C22 C23 -177.1(16) . . . . ?
C28 C27 C26 C25 178.3(17) . . . . ?
C211 C27 C26 C25 -1(3) . . . . ?
C27 C26 C25 C24 1(3) . . . . ?
C23 C24 C25 C26 -175.9(18) . . . . ?
C212 C24 C25 C26 0(3) . . . . ?
