#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:52:15 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301804 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/46/2214604.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2214604
loop_
_publ_author_name
'Zhang, Xiangdong'
'Ge, Chunhua'
'Zhang, Xiaoyan'
'Guo, Ya'nan'
'Liu, Qitao'
_publ_section_title
;Bis[nitratobis(pentafluorobenzoato)(1,10-phenanthroline-κ²N,N')manganese(II)]
 dinitratobis(1,10-phenanthroline-κ²N,N')manganese(II)
;
_journal_coeditor_code           CV2276
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2237
_journal_page_last               m2238
_journal_paper_doi               10.1107/S160053680703557X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Mn (C7 F5 O2) (N O3) (C12 H8 N2)2 ]2, [Mn (N O3 )2 (C12 H8 N2 )2]'
_chemical_formula_moiety         '2(C31 H16 F5 Mn N5 O5), C24 H16 Mn N6 O6 '
_chemical_formula_sum            'C86 H48 F10 Mn3 N16 O16'
_chemical_formula_weight         1916.22
_chemical_name_systematic
;
Bis[bis(1,10-phenanthroline-κ²N,N')\
(pentafluorobenzenecarboxylato)nitratomanganese(II)]
[bis(1,10-phenanthroline-κ²N,N')dinitratomanganese(II)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 110.7560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   45.889(3)
_cell_length_b                   10.1112(6)
_cell_length_c                   17.7948(10)
_cell_measurement_reflns_used    749
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.71
_cell_measurement_theta_min      2.56
_cell_volume                     7720.8(8)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21136
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 44
_diffrn_standards_number         8
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3876
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         7585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0391
_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)+(0.0449P)²+5.7994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                6126
_reflns_number_total             7585
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cv2276.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2214604
_cod_database_fobs_code          2214604
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
C C43 0.03336(6) 1.1563(2) 0.50464(15) 0.0444(6) Uani d . 1
H H43 0.0310 1.2245 0.5371 0.053 Uiso calc R 1
C C42 0.00697(6) 1.1132(2) 0.43748(13) 0.0350(5) Uani d . 1
Mn Mn1 0.148454(7) 0.35412(3) 0.382044(19) 0.02757(10) Uani d . 1
N N5 0.16267(4) 0.14679(19) 0.50756(12) 0.0356(4) Uani d . 1
O O3 0.17706(4) 0.20487(16) 0.46679(9) 0.0402(4) Uani d . 1
F F1 0.20011(3) 0.17676(16) 0.25519(10) 0.0578(4) Uani d . 1
F F3 0.24872(4) -0.14013(16) 0.45045(10) 0.0661(5) Uani d . 1
F F4 0.19236(4) -0.21137(16) 0.45704(10) 0.0672(5) Uani d . 1
O O5 0.17547(4) 0.05628(17) 0.55339(10) 0.0480(4) Uani d . 1
O O2 0.13379(4) 0.22998(16) 0.28005(9) 0.0380(4) Uani d . 1
N N4 0.15013(4) 0.48379(18) 0.48769(10) 0.0311(4) Uani d . 1
N N1 0.19547(4) 0.42421(18) 0.37690(11) 0.0321(4) Uani d . 1
F F5 0.14027(4) -0.08701(17) 0.36266(10) 0.0622(4) Uani d . 1
N N3 0.09923(4) 0.37216(18) 0.37779(11) 0.0330(4) Uani d . 1
N N2 0.13914(4) 0.53424(17) 0.29593(10) 0.0300(4) Uani d . 1
C C1 0.13860(5) 0.1196(2) 0.25465(13) 0.0343(5) Uani d . 1
C C11 0.22118(5) 0.5765(2) 0.31515(13) 0.0351(5) Uani d . 1
C C2 0.16855(5) 0.0482(2) 0.30657(13) 0.0322(5) Uani d . 1
C C5 0.22249(6) -0.0790(2) 0.40499(15) 0.0434(6) Uani d . 1
C C31 0.09537(5) 0.4385(2) 0.43976(13) 0.0314(5) Uani d . 1
C C4 0.22417(6) 0.0196(3) 0.35357(16) 0.0459(6) Uani d . 1
C C23 0.06602(6) 0.4514(2) 0.44829(15) 0.0406(6) Uani d . 1
C C19 0.19443(5) 0.5265(2) 0.32645(12) 0.0302(5) Uani d . 1
C C14 0.16242(5) 0.6912(2) 0.23027(13) 0.0344(5) Uani d . 1
C C30 0.12250(5) 0.4971(2) 0.49869(13) 0.0308(5) Uani d . 1
C C15 0.13288(6) 0.7456(2) 0.19022(14) 0.0422(6) Uani d . 1
H H15 0.1305 0.8162 0.1551 0.051 Uiso calc R 1
C C3 0.19740(6) 0.0817(2) 0.30517(14) 0.0394(6) Uani d . 1
C C18 0.16441(5) 0.5852(2) 0.28339(12) 0.0288(5) Uani d . 1
O O1 0.12288(5) 0.06588(19) 0.19263(11) 0.0615(6) Uani d . 1
C C17 0.11156(5) 0.5883(2) 0.25586(13) 0.0365(5) Uani d . 1
H H17 0.0941 0.5534 0.2635 0.044 Uiso calc R 1
C C8 0.22307(5) 0.3704(2) 0.41628(15) 0.0400(6) Uani d . 1
H H8 0.2239 0.3001 0.4507 0.048 Uiso calc R 1
F F2 0.25214(3) 0.05384(19) 0.35069(12) 0.0786(6) Uani d . 1
C C7 0.16769(6) -0.0508(2) 0.35868(14) 0.0390(6) Uani d . 1
C C25 0.08929(7) 0.5742(3) 0.57119(17) 0.0528(8) Uani d . 1
H H25 0.0872 0.6184 0.6149 0.063 Uiso calc R 1
C C6 0.19429(6) -0.1149(2) 0.40790(14) 0.0427(6) Uani d . 1
C C13 0.19028(6) 0.7384(2) 0.22008(14) 0.0408(6) Uani d . 1
H H13 0.1890 0.8077 0.1847 0.049 Uiso calc R 1
C C28 0.17431(7) 0.6064(3) 0.60876(15) 0.0528(7) Uani d . 1
H H28 0.1924 0.6423 0.6455 0.063 Uiso calc R 1
C C29 0.17518(6) 0.5374(2) 0.54133(14) 0.0402(6) Uani d . 1
H H29 0.1942 0.5290 0.5340 0.048 Uiso calc R 1
O O4 0.13659(4) 0.1855(2) 0.50111(15) 0.0706(7) Uani d . 1
C C21 0.04466(6) 0.3249(3) 0.32733(18) 0.0506(7) Uani d . 1
H H21 0.0278 0.2854 0.2879 0.061 Uiso calc R 1
C C24 0.06391(7) 0.5208(3) 0.51567(17) 0.0512(7) Uani d . 1
H H24 0.0446 0.5294 0.5215 0.061 Uiso calc R 1
C C10 0.24987(5) 0.5164(3) 0.35839(15) 0.0437(6) Uani d . 1
H H10 0.2681 0.5466 0.3526 0.052 Uiso calc R 1
C C27 0.14646(7) 0.6202(2) 0.61980(15) 0.0517(7) Uani d . 1
H H27 0.1455 0.6665 0.6640 0.062 Uiso calc R 1
C C26 0.11950(6) 0.5648(2) 0.56462(14) 0.0407(6) Uani d . 1
C C22 0.04045(6) 0.3911(3) 0.38896(18) 0.0490(7) Uani d . 1
H H22 0.0207 0.3968 0.3921 0.059 Uiso calc R 1
C C16 0.10750(6) 0.6942(2) 0.20318(15) 0.0437(6) Uani d . 1
H H16 0.0878 0.7295 0.1771 0.052 Uiso calc R 1
C C9 0.25084(5) 0.4131(3) 0.40909(16) 0.0464(6) Uani d . 1
H H9 0.2696 0.3723 0.4381 0.056 Uiso calc R 1
C C12 0.21817(6) 0.6845(2) 0.26066(15) 0.0406(6) Uani d . 1
H H12 0.2359 0.7178 0.2533 0.049 Uiso calc R 1
C C20 0.07433(5) 0.3166(3) 0.32369(15) 0.0420(6) Uani d . 1
H H20 0.0769 0.2700 0.2814 0.050 Uiso calc R 1
Mn Mn2 0.0000 0.80281(5) 0.2500 0.03132(13) Uani d S 1
N N6 0.04381(4) 0.85364(18) 0.35662(10) 0.0313(4) Uani d . 1
O O7 0.03107(5) 0.64739(19) 0.23530(11) 0.0595(5) Uani d . 1
N N7 -0.01335(4) 0.96512(17) 0.32351(10) 0.0306(4) Uani d . 1
N N8 0.02222(5) 0.5963(2) 0.16596(12) 0.0380(5) Uani d . 1
C C36 0.04087(5) 0.9521(2) 0.40558(12) 0.0284(5) Uani d . 1
O O6 0.03469(4) 0.49363(19) 0.15545(11) 0.0558(5) Uani d . 1
C C38 -0.04137(5) 1.0173(2) 0.30939(14) 0.0377(5) Uani d . 1
H H38 -0.0580 0.9855 0.2659 0.045 Uiso calc R 1
C C41 0.01066(5) 1.0118(2) 0.38751(12) 0.0289(5) Uani d . 1
O O8 0.00093(5) 0.65110(19) 0.11162(12) 0.0600(5) Uani d . 1
C C39 -0.04727(6) 1.1173(2) 0.35620(15) 0.0429(6) Uani d . 1
H H39 -0.0673 1.1501 0.3443 0.051 Uiso calc R 1
C C35 0.06611(5) 0.9952(2) 0.47287(13) 0.0344(5) Uani d . 1
C C33 0.09753(5) 0.8308(2) 0.44203(14) 0.0387(6) Uani d . 1
H H33 0.1164 0.7866 0.4530 0.046 Uiso calc R 1
C C34 0.09500(5) 0.9304(2) 0.49049(14) 0.0397(6) Uani d . 1
H H34 0.1121 0.9557 0.5348 0.048 Uiso calc R 1
C C40 -0.02308(6) 1.1661(2) 0.41972(15) 0.0411(6) Uani d . 1
H H40 -0.0264 1.2339 0.4510 0.049 Uiso calc R 1
C C32 0.07157(5) 0.7955(2) 0.37567(14) 0.0372(5) Uani d . 1
H H32 0.0737 0.7275 0.3428 0.045 Uiso calc R 1
C C37 0.06136(6) 1.0997(3) 0.52117(15) 0.0454(6) Uani d . 1
H H37 0.0781 1.1293 0.5652 0.055 Uiso calc R 1
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'
F F 0.0171 0.0103 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C37 C43 C42 . . 120.9(2)
C37 C43 H43 . . 119.6
C42 C43 H43 . . 119.6
C41 C42 C40 . . 117.6(2)
C41 C42 C43 . . 119.5(2)
C40 C42 C43 . . 122.8(2)
O2 Mn1 O3 . . 96.43(6)
O2 Mn1 N3 . . 90.51(6)
O3 Mn1 N3 . . 115.29(6)
O2 Mn1 N4 . . 164.15(6)
O3 Mn1 N4 . . 89.52(6)
N3 Mn1 N4 . . 73.68(6)
O2 Mn1 N1 . . 99.58(6)
O3 Mn1 N1 . . 84.19(6)
N3 Mn1 N1 . . 157.06(7)
N4 Mn1 N1 . . 95.61(7)
O2 Mn1 N2 . . 88.34(6)
O3 Mn1 N2 . . 156.01(6)
N3 Mn1 N2 . . 88.07(6)
N4 Mn1 N2 . . 92.17(6)
N1 Mn1 N2 . . 71.83(6)
O4 N5 O5 . . 121.5(2)
O4 N5 O3 . . 118.83(19)
O5 N5 O3 . . 119.69(19)
N5 O3 Mn1 . . 113.47(13)
C1 O2 Mn1 . . 142.82(15)
C29 N4 C30 . . 118.25(19)
C29 N4 Mn1 . . 126.88(16)
C30 N4 Mn1 . . 114.66(14)
C8 N1 C19 . . 117.66(19)
C8 N1 Mn1 . . 125.80(15)
C19 N1 Mn1 . . 116.49(13)
C20 N3 C31 . . 118.1(2)
C20 N3 Mn1 . . 125.98(16)
C31 N3 Mn1 . . 115.71(14)
C17 N2 C18 . . 117.50(19)
C17 N2 Mn1 . . 126.45(15)
C18 N2 Mn1 . . 116.00(13)
O1 C1 O2 . . 127.2(2)
O1 C1 C2 . . 117.0(2)
O2 C1 C2 . . 115.84(19)
C10 C11 C19 . . 117.5(2)
C10 C11 C12 . . 123.1(2)
C19 C11 C12 . . 119.4(2)
C7 C2 C3 . . 116.7(2)
C7 C2 C1 . . 121.0(2)
C3 C2 C1 . . 122.3(2)
F3 C5 C6 . . 121.1(2)
F3 C5 C4 . . 119.1(2)
C6 C5 C4 . . 119.8(2)
N3 C31 C23 . . 122.5(2)
N3 C31 C30 . . 117.86(19)
C23 C31 C30 . . 119.6(2)
F2 C4 C5 . . 119.4(2)
F2 C4 C3 . . 120.7(2)
C5 C4 C3 . . 119.9(2)
C22 C23 C31 . . 116.9(2)
C22 C23 C24 . . 123.9(2)
C31 C23 C24 . . 119.2(2)
N1 C19 C11 . . 122.7(2)
N1 C19 C18 . . 117.82(19)
C11 C19 C18 . . 119.5(2)
C15 C14 C18 . . 117.4(2)
C15 C14 C13 . . 123.4(2)
C18 C14 C13 . . 119.2(2)
N4 C30 C26 . . 122.8(2)
N4 C30 C31 . . 117.73(19)
C26 C30 C31 . . 119.5(2)
C16 C15 C14 . . 119.5(2)
C16 C15 H15 . . 120.2
C14 C15 H15 . . 120.2
F1 C3 C2 . . 120.2(2)
F1 C3 C4 . . 117.9(2)
C2 C3 C4 . . 121.9(2)
N2 C18 C14 . . 122.8(2)
N2 C18 C19 . . 117.76(19)
C14 C18 C19 . . 119.4(2)
N2 C17 C16 . . 123.5(2)
N2 C17 H17 . . 118.2
C16 C17 H17 . . 118.2
N1 C8 C9 . . 123.9(2)
N1 C8 H8 . . 118.1
C9 C8 H8 . . 118.1
F5 C7 C2 . . 119.2(2)
F5 C7 C6 . . 118.3(2)
C2 C7 C6 . . 122.5(2)
C24 C25 C26 . . 121.6(2)
C24 C25 H25 . . 119.2
C26 C25 H25 . . 119.2
F4 C6 C5 . . 120.3(2)
F4 C6 C7 . . 120.6(2)
C5 C6 C7 . . 119.2(2)
C12 C13 C14 . . 121.3(2)
C12 C13 H13 . . 119.4
C14 C13 H13 . . 119.4
C27 C28 C29 . . 119.1(2)
C27 C28 H28 . . 120.5
C29 C28 H28 . . 120.5
N4 C29 C28 . . 122.7(2)
N4 C29 H29 . . 118.6
C28 C29 H29 . . 118.6
C22 C21 C20 . . 119.4(2)
C22 C21 H21 . . 120.3
C20 C21 H21 . . 120.3
C25 C24 C23 . . 121.2(2)
C25 C24 H24 . . 119.4
C23 C24 H24 . . 119.4
C9 C10 C11 . . 119.7(2)
C9 C10 H10 . . 120.1
C11 C10 H10 . . 120.1
C28 C27 C26 . . 119.9(2)
C28 C27 H27 . . 120.0
C26 C27 H27 . . 120.0
C27 C26 C30 . . 117.3(2)
C27 C26 C25 . . 123.8(2)
C30 C26 C25 . . 118.9(2)
C21 C22 C23 . . 120.0(2)
C21 C22 H22 . . 120.0
C23 C22 H22 . . 120.0
C15 C16 C17 . . 119.2(2)
C15 C16 H16 . . 120.4
C17 C16 H16 . . 120.4
C10 C9 C8 . . 118.6(2)
C10 C9 H9 . . 120.7
C8 C9 H9 . . 120.7
C13 C12 C11 . . 121.2(2)
C13 C12 H12 . . 119.4
C11 C12 H12 . . 119.4
N3 C20 C21 . . 123.1(2)
N3 C20 H20 . . 118.4
C21 C20 H20 . . 118.4
O7 Mn2 O7 2 . 88.77(11)
O7 Mn2 N6 2 . 118.66(7)
O7 Mn2 N6 . . 80.93(7)
O7 Mn2 N6 2 2 80.93(7)
O7 Mn2 N6 . 2 118.66(7)
N6 Mn2 N6 . 2 153.95(9)
O7 Mn2 N7 2 . 97.30(7)
O7 Mn2 N7 . . 152.55(6)
N6 Mn2 N7 . . 72.64(6)
N6 Mn2 N7 2 . 88.77(6)
O7 Mn2 N7 2 2 152.55(6)
O7 Mn2 N7 . 2 97.30(7)
N6 Mn2 N7 . 2 88.77(6)
N6 Mn2 N7 2 2 72.64(6)
N7 Mn2 N7 . 2 89.58(9)
C32 N6 C36 . . 117.54(19)
C32 N6 Mn2 . . 126.40(15)
C36 N6 Mn2 . . 116.05(14)
N8 O7 Mn2 . . 114.23(15)
C38 N7 C41 . . 117.61(19)
C38 N7 Mn2 . . 127.41(15)
C41 N7 Mn2 . . 114.98(14)
O6 N8 O8 . . 122.7(2)
O6 N8 O7 . . 119.1(2)
O8 N8 O7 . . 118.2(2)
N6 C36 C35 . . 122.2(2)
N6 C36 C41 . . 118.01(18)
C35 C36 C41 . . 119.8(2)
N7 C38 C39 . . 123.6(2)
N7 C38 H38 . . 118.2
C39 C38 H38 . . 118.2
N7 C41 C42 . . 122.7(2)
N7 C41 C36 . . 118.18(19)
C42 C41 C36 . . 119.11(19)
C40 C39 C38 . . 118.9(2)
C40 C39 H39 . . 120.6
C38 C39 H39 . . 120.6
C36 C35 C34 . . 118.0(2)
C36 C35 C37 . . 119.1(2)
C34 C35 C37 . . 122.8(2)
C34 C33 C32 . . 119.2(2)
C34 C33 H33 . . 120.4
C32 C33 H33 . . 120.4
C33 C34 C35 . . 119.3(2)
C33 C34 H34 . . 120.4
C35 C34 H34 . . 120.4
C39 C40 C42 . . 119.6(2)
C39 C40 H40 . . 120.2
C42 C40 H40 . . 120.2
N6 C32 C33 . . 123.7(2)
N6 C32 H32 . . 118.1
C33 C32 H32 . . 118.1
C43 C37 C35 . . 121.5(2)
C43 C37 H37 . . 119.2
C35 C37 H37 . . 119.2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C43 C37 . 1.341(4) ?
C43 C42 . 1.435(3) ?
C43 H43 . 0.9300 ?
C42 C41 . 1.406(3) ?
C42 C40 . 1.407(3) ?
Mn1 O2 . 2.1111(15) y
Mn1 O3 . 2.2073(16) y
Mn1 N3 . 2.2405(18) y
Mn1 N4 . 2.2708(18) y
Mn1 N1 . 2.3034(18) y
Mn1 N2 . 2.3202(18) y
N5 O4 . 1.225(2) ?
N5 O5 . 1.228(2) ?
N5 O3 . 1.283(2) ?
F1 C3 . 1.345(3) ?
F3 C5 . 1.340(3) ?
F4 C6 . 1.334(3) ?
O2 C1 . 1.253(3) ?
N4 C29 . 1.322(3) ?
N4 C30 . 1.357(3) ?
N1 C8 . 1.327(3) ?
N1 C19 . 1.359(3) ?
F5 C7 . 1.337(3) ?
N3 C20 . 1.330(3) ?
N3 C31 . 1.355(3) ?
N2 C17 . 1.330(3) ?
N2 C18 . 1.358(3) ?
C1 O1 . 1.212(3) ?
C1 C2 . 1.538(3) ?
C11 C10 . 1.406(3) ?
C11 C19 . 1.407(3) ?
C11 C12 . 1.434(3) ?
C2 C7 . 1.374(3) ?
C2 C3 . 1.376(3) ?
C5 C6 . 1.363(4) ?
C5 C4 . 1.374(3) ?
C31 C23 . 1.414(3) ?
C31 C30 . 1.440(3) ?
C4 F2 . 1.347(3) ?
C4 C3 . 1.376(3) ?
C23 C22 . 1.409(4) ?
C23 C24 . 1.422(4) ?
C19 C18 . 1.445(3) ?
C14 C15 . 1.401(3) ?
C14 C18 . 1.410(3) ?
C14 C13 . 1.435(3) ?
C30 C26 . 1.407(3) ?
C15 C16 . 1.367(3) ?
C15 H15 . 0.9300 ?
C17 C16 . 1.391(3) ?
C17 H17 . 0.9300 ?
C8 C9 . 1.394(3) ?
C8 H8 . 0.9300 ?
C7 C6 . 1.385(3) ?
C25 C24 . 1.345(4) ?
C25 C26 . 1.435(4) ?
C25 H25 . 0.9300 ?
C13 C12 . 1.342(3) ?
C13 H13 . 0.9300 ?
C28 C27 . 1.367(4) ?
C28 C29 . 1.401(3) ?
C28 H28 . 0.9300 ?
C29 H29 . 0.9300 ?
C21 C22 . 1.356(4) ?
C21 C20 . 1.388(3) ?
C21 H21 . 0.9300 ?
C24 H24 . 0.9300 ?
C10 C9 . 1.370(3) ?
C10 H10 . 0.9300 ?
C27 C26 . 1.396(4) ?
C27 H27 . 0.9300 ?
C22 H22 . 0.9300 ?
C16 H16 . 0.9300 ?
C9 H9 . 0.9300 ?
C12 H12 . 0.9300 ?
C20 H20 . 0.9300 ?
Mn2 O7 2 2.1988(19) ?
Mn2 O7 . 2.1988(19) y
Mn2 N6 . 2.2808(18) y
Mn2 N6 2 2.2808(18) ?
Mn2 N7 . 2.3124(18) y
Mn2 N7 2 2.3124(18) ?
N6 C32 . 1.333(3) ?
N6 C36 . 1.361(3) ?
O7 N8 . 1.264(3) ?
N7 C38 . 1.329(3) ?
N7 C41 . 1.358(3) ?
N8 O6 . 1.231(3) ?
N8 O8 . 1.236(3) ?
C36 C35 . 1.408(3) ?
C36 C41 . 1.440(3) ?
C38 C39 . 1.396(3) ?
C38 H38 . 0.9300 ?
C39 C40 . 1.365(4) ?
C39 H39 . 0.9300 ?
C35 C34 . 1.411(3) ?
C35 C37 . 1.426(3) ?
C33 C34 . 1.358(3) ?
C33 C32 . 1.394(3) ?
C33 H33 . 0.9300 ?
C34 H34 . 0.9300 ?
C40 H40 . 0.9300 ?
C32 H32 . 0.9300 ?
C37 H37 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C9 H9 O3 7_556 0.93 2.56 3.474(3) 170 yes
C9 H9 O5 7_556 0.93 2.57 3.221(3) 127 yes
C13 H13 O5 6_565 0.93 2.59 3.485(3) 162 yes
C24 H24 O6 6_566 0.93 2.59 3.220(4) 125 yes
C27 H27 O2 6_566 0.93 2.54 3.455(3) 170 yes
C39 H39 O1 2_565 0.93 2.54 3.306(4) 139 yes
C43 H43 O8 6_576 0.93 2.56 3.412(3) 153 yes
C28 H28 F1 6_566 0.93 2.61 3.288(3) 131 yes
C33 H33 F5 1_565 0.93 2.58 2.915(3) 101 yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168309246
