#------------------------------------------------------------------------------
#$Date: 2025-08-20 16:37:07 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301831 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/57/4085768.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_4085768
loop_
_publ_author_name
'Li, Lihong'
'Clarkson, Guy J.'
'Lees, Martin R.'
'Howson, Suzanne E.'
'Tan, Sze-yin'
'Turner, Scott S.'
'Scott, Peter'
_publ_section_title
;
 Iron and Manganese Complexes of 2-Carbonyl Pyrrolyls: Scorpionate
 Sandwich Anions and Extended Structures
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2543
_journal_paper_doi               10.1021/om501218a
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C32 H24 Mn N7 Na O3, C H1.50 N0.50'
_chemical_formula_sum            'C33 H25.5 Mn N7.5 Na O3'
_chemical_formula_weight         653.04
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                63.489(4)
_cell_angle_beta                 80.865(4)
_cell_angle_gamma                80.113(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3060(4)
_cell_length_b                   12.9626(4)
_cell_length_c                   13.0826(6)
_cell_measurement_reflns_used    9006
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.44
_cell_measurement_theta_min      3.79
_cell_volume                     1534.03(12)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15296
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         71.28
_diffrn_reflns_theta_min         3.79
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    4.033
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSPACK(CrysAlis, Oxford Diffraction)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         5867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0403
_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)+(0.0646P)²+0.1244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                5476
_reflns_number_total             5867
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om501218a_si_002.cif
_cod_data_source_block           ll31_[Na(CH3CN)2][(MnL33)Na(L33Mn)]
_cod_depositor_comments
;
Adding full bibliography for 4085764--4085769.cif.

2023-09-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        1534.05(11)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_moiety     '2(C32 H24 Mn N7 Na O3), 2(C H1.50 N0.50)'
_cod_original_formula_sum        'C66 H51 Mn2 N15 Na2 O6'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     1306.08
_cod_database_code               4085768
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
Mn1 Mn 0.67609(3) 0.36361(2) 0.87206(2) 0.02057(10) Uani 1 1 d . . .
Na1 Na 0.5000 0.5000 1.0000 0.0210(2) Uani 1 2 d S . .
O1 O 0.51664(12) 0.30596(10) 1.03551(10) 0.0226(3) Uani 1 1 d . . .
N1 N 0.72588(15) 0.46126(13) 0.69000(13) 0.0232(3) Uani 1 1 d . . .
C1 C 0.81432(18) 0.45691(16) 0.60504(16) 0.0262(4) Uani 1 1 d . . .
H1 H 0.8932 0.4046 0.6163 0.031 Uiso 1 1 calc R . .
C2 C 0.77627(19) 0.53933(18) 0.49673(16) 0.0294(4) Uani 1 1 d . . .
H2 H 0.8234 0.5525 0.4242 0.035 Uiso 1 1 calc R . .
O3 O 0.72927(11) 0.45481(10) 0.97227(10) 0.0209(2) Uani 1 1 d . . .
C3 C 0.65669(19) 0.59711(17) 0.51705(16) 0.0275(4) Uani 1 1 d . . .
H3 H 0.6052 0.6579 0.4612 0.033 Uiso 1 1 calc R . .
C4 C 0.62602(17) 0.54808(15) 0.63734(15) 0.0229(3) Uani 1 1 d . . .
O5 O 0.52495(12) 0.52516(11) 0.81654(10) 0.0237(3) Uani 1 1 d . . .
C5 C 0.52340(18) 0.57545(15) 0.70874(15) 0.0222(3) Uani 1 1 d . . .
C6 C 0.40883(17) 0.66465(14) 0.66227(15) 0.0220(3) Uani 1 1 d . . .
C7 C 0.33886(19) 0.66758(16) 0.57781(16) 0.0256(4) Uani 1 1 d . . .
H7 H 0.3666 0.6155 0.5435 0.031 Uiso 1 1 calc R . .
C8 C 0.22806(19) 0.74802(16) 0.54509(16) 0.0280(4) Uani 1 1 d . . .
H8 H 0.1796 0.7473 0.4895 0.034 Uiso 1 1 calc R . .
N2 N 0.18482(15) 0.82658(13) 0.58661(14) 0.0267(3) Uani 1 1 d . . .
C9 C 0.25380(18) 0.82292(16) 0.66729(16) 0.0257(4) Uani 1 1 d . . .
H9 H 0.2260 0.8783 0.6976 0.031 Uiso 1 1 calc R . .
C10 C 0.36273(18) 0.74356(15) 0.70891(15) 0.0240(3) Uani 1 1 d . . .
H10 H 0.4055 0.7428 0.7685 0.029 Uiso 1 1 calc R . .
N3 N 0.55470(15) 0.25249(13) 0.85659(13) 0.0249(3) Uani 1 1 d . . .
C11 C 0.54118(19) 0.21996(17) 0.77545(17) 0.0291(4) Uani 1 1 d . . .
H11 H 0.5931 0.2432 0.7036 0.035 Uiso 1 1 calc R . .
C12 C 0.4413(2) 0.14769(18) 0.80954(19) 0.0321(4) Uani 1 1 d . . .
H12 H 0.4142 0.1137 0.7665 0.039 Uiso 1 1 calc R . .
C13 C 0.38961(19) 0.13514(17) 0.91821(18) 0.0292(4) Uani 1 1 d . . .
H13 H 0.3199 0.0912 0.9645 0.035 Uiso 1 1 calc R . .
C14 C 0.46158(17) 0.20098(15) 0.94647(16) 0.0239(4) Uani 1 1 d . . .
C15 C 0.44989(17) 0.23128(15) 1.03977(15) 0.0221(3) Uani 1 1 d . . .
C16 C 0.35666(17) 0.17890(15) 1.14481(15) 0.0236(4) Uani 1 1 d . . .
C17 C 0.32151(18) 0.06735(16) 1.18532(17) 0.0278(4) Uani 1 1 d . . .
H17 H 0.3552 0.0209 1.1456 0.033 Uiso 1 1 calc R . .
C18 C 0.23655(19) 0.02509(16) 1.28466(18) 0.0304(4) Uani 1 1 d . . .
H18 H 0.2134 -0.0511 1.3110 0.036 Uiso 1 1 calc R . .
N4 N 0.18517(16) 0.08446(14) 1.34572(14) 0.0285(3) Uani 1 1 d . . .
C19 C 0.22199(18) 0.19115(16) 1.30723(16) 0.0265(4) Uani 1 1 d . . .
H19 H 0.1885 0.2347 1.3499 0.032 Uiso 1 1 calc R . .
C20 C 0.30607(18) 0.24112(16) 1.20886(16) 0.0247(4) Uani 1 1 d . . .
H20 H 0.3290 0.3169 1.1853 0.030 Uiso 1 1 calc R . .
N5 N 0.83459(15) 0.25376(13) 0.96841(13) 0.0235(3) Uani 1 1 d . . .
C21 C 0.8970(2) 0.14806(16) 0.99055(18) 0.0304(4) Uani 1 1 d . . .
H21 H 0.8837 0.1021 0.9541 0.037 Uiso 1 1 calc R . .
C22 C 0.9850(2) 0.11346(17) 1.07483(19) 0.0356(5) Uani 1 1 d . . .
H22 H 1.0406 0.0421 1.1047 0.043 Uiso 1 1 calc R . .
C23 C 0.9750(2) 0.20319(16) 1.10559(17) 0.0295(4) Uani 1 1 d . . .
H23 H 1.0220 0.2057 1.1612 0.035 Uiso 1 1 calc R . .
C24 C 0.88179(17) 0.29057(15) 1.03888(15) 0.0222(3) Uani 1 1 d . . .
C25 C 0.82187(16) 0.39949(14) 1.03532(14) 0.0198(3) Uani 1 1 d . . .
C26 C 0.86174(17) 0.45221(14) 1.10524(14) 0.0208(3) Uani 1 1 d . . .
C27 C 0.98142(18) 0.42251(16) 1.15272(17) 0.0268(4) Uani 1 1 d . . .
H27 H 1.0451 0.3649 1.1422 0.032 Uiso 1 1 calc R . .
C28 C 1.00759(19) 0.47770(16) 1.21587(17) 0.0274(4) Uani 1 1 d . . .
H28 H 1.0901 0.4556 1.2479 0.033 Uiso 1 1 calc R . .
N6 N 0.92436(15) 0.55941(13) 1.23425(13) 0.0247(3) Uani 1 1 d . . .
C29 C 0.80958(19) 0.58831(17) 1.18757(17) 0.0297(4) Uani 1 1 d . . .
H29 H 0.7481 0.6465 1.1993 0.036 Uiso 1 1 calc R . .
C30 C 0.77470(19) 0.53847(16) 1.12298(17) 0.0280(4) Uani 1 1 d . . .
H30 H 0.6920 0.5631 1.0912 0.034 Uiso 1 1 calc R . .
Na2 Na 0.0000 1.0000 0.5000 0.0239(2) Uani 1 2 d S . .
N7 N 0.05051(19) 1.10641(16) 0.60327(16) 0.0371(4) Uani 1 1 d . . .
C31 C 0.08102(19) 1.14258(17) 0.65946(17) 0.0296(4) Uani 1 1 d . . .
C32 C 0.1203(3) 1.1867(2) 0.7328(2) 0.0456(6) Uani 1 1 d . . .
H32A H 0.1377 1.1223 0.8075 0.068 Uiso 1 1 calc R . .
H32B H 0.0492 1.2428 0.7434 0.068 Uiso 1 1 calc R . .
H32C H 0.2007 1.2248 0.6970 0.068 Uiso 1 1 calc R . .
N8 N 0.4267(5) 0.0797(5) 0.5823(5) 0.0594(11) Uiso 0.50 1 d P A -1
C33 C 0.4865(8) 0.0273(6) 0.5405(6) 0.042(2) Uiso 0.50 1 d P A -1
C34 C 0.5379(7) -0.0340(6) 0.4704(6) 0.0353(19) Uiso 0.50 1 d P A -1
H34A H 0.5189 0.0155 0.3908 0.053 Uiso 0.50 1 calc PR A -1
H34B H 0.4957 -0.1054 0.4993 0.053 Uiso 0.50 1 calc PR A -1
H34C H 0.6337 -0.0536 0.4739 0.053 Uiso 0.50 1 calc PR A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 '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
N5 Mn1 N3 106.85(6) . .
N5 Mn1 N1 116.07(6) . .
N3 Mn1 N1 96.27(6) . .
N5 Mn1 O5 152.93(5) . .
N3 Mn1 O5 95.99(5) . .
N1 Mn1 O5 74.51(5) . .
N5 Mn1 O3 74.02(5) . .
N3 Mn1 O3 149.91(5) . .
N1 Mn1 O3 110.52(5) . .
O5 Mn1 O3 78.93(4) . .
N5 Mn1 O1 93.22(5) . .
N3 Mn1 O1 72.04(5) . .
N1 Mn1 O1 150.65(5) . .
O5 Mn1 O1 79.95(4) . .
O3 Mn1 O1 77.87(4) . .
N5 Mn1 Na1 111.38(4) . .
N3 Mn1 Na1 107.75(4) . .
N1 Mn1 Na1 116.58(4) . .
O5 Mn1 Na1 45.92(3) . .
O3 Mn1 Na1 48.27(3) . .
O1 Mn1 Na1 47.52(3) . .
O5 Na1 O5 180.000(1) . 2_667
O5 Na1 O1 82.06(4) . .
O5 Na1 O1 97.94(4) 2_667 .
O5 Na1 O1 97.94(4) . 2_667
O5 Na1 O1 82.06(4) 2_667 2_667
O1 Na1 O1 180.00(7) . 2_667
O5 Na1 O3 101.51(4) . 2_667
O5 Na1 O3 78.49(4) 2_667 2_667
O1 Na1 O3 101.88(4) . 2_667
O1 Na1 O3 78.12(4) 2_667 2_667
O5 Na1 O3 78.49(4) . .
O5 Na1 O3 101.51(4) 2_667 .
O1 Na1 O3 78.12(4) . .
O1 Na1 O3 101.88(4) 2_667 .
O3 Na1 O3 180.000(1) 2_667 .
O5 Na1 Mn1 46.82(3) . .
O5 Na1 Mn1 133.18(3) 2_667 .
O1 Na1 Mn1 49.30(3) . .
O1 Na1 Mn1 130.70(3) 2_667 .
O3 Na1 Mn1 133.18(3) 2_667 .
O3 Na1 Mn1 46.82(3) . .
O5 Na1 Mn1 133.18(3) . 2_667
O5 Na1 Mn1 46.82(3) 2_667 2_667
O1 Na1 Mn1 130.70(3) . 2_667
O1 Na1 Mn1 49.30(3) 2_667 2_667
O3 Na1 Mn1 46.82(3) 2_667 2_667
O3 Na1 Mn1 133.18(3) . 2_667
Mn1 Na1 Mn1 180.000(1) . 2_667
C15 O1 Na1 141.83(11) . .
C15 O1 Mn1 112.36(11) . .
Na1 O1 Mn1 83.18(4) . .
C1 N1 C4 105.88(15) . .
C1 N1 Mn1 140.57(13) . .
C4 N1 Mn1 112.66(11) . .
N1 C1 C2 111.77(16) . .
N1 C1 H1 124.1 . .
C2 C1 H1 124.1 . .
C3 C2 C1 106.24(17) . .
C3 C2 H2 126.9 . .
C1 C2 H2 126.9 . .
C25 O3 Mn1 113.85(10) . .
C25 O3 Na1 136.42(11) . .
Mn1 O3 Na1 84.91(4) . .
C2 C3 C4 106.52(16) . .
C2 C3 H3 126.7 . .
C4 C3 H3 126.7 . .
N1 C4 C5 117.45(16) . .
N1 C4 C3 109.59(15) . .
C5 C4 C3 132.80(17) . .
C5 O5 Na1 159.59(11) . .
C5 O5 Mn1 111.43(11) . .
Na1 O5 Mn1 87.26(4) . .
O5 C5 C4 120.70(16) . .
O5 C5 C6 116.95(16) . .
C4 C5 C6 122.34(16) . .
C10 C6 C7 117.66(16) . .
C10 C6 C5 119.96(15) . .
C7 C6 C5 122.23(16) . .
C8 C7 C6 118.63(17) . .
C8 C7 H7 120.7 . .
C6 C7 H7 120.7 . .
N2 C8 C7 124.40(17) . .
N2 C8 H8 117.8 . .
C7 C8 H8 117.8 . .
C8 N2 C9 116.11(16) . .
C8 N2 Na2 123.92(12) . .
C9 N2 Na2 119.37(12) . .
N2 C9 C10 124.06(17) . .
N2 C9 H9 118.0 . .
C10 C9 H9 118.0 . .
C9 C10 C6 119.06(17) . .
C9 C10 H10 120.5 . .
C6 C10 H10 120.5 . .
C11 N3 C14 106.22(16) . .
C11 N3 Mn1 135.54(14) . .
C14 N3 Mn1 118.20(12) . .
N3 C11 C12 111.53(18) . .
N3 C11 H11 124.2 . .
C12 C11 H11 124.2 . .
C13 C12 C11 106.63(17) . .
C13 C12 H12 126.7 . .
C11 C12 H12 126.7 . .
C12 C13 C14 106.12(18) . .
C12 C13 H13 126.9 . .
C14 C13 H13 126.9 . .
N3 C14 C13 109.50(16) . .
N3 C14 C15 116.31(16) . .
C13 C14 C15 133.92(18) . .
O1 C15 C14 120.49(17) . .
O1 C15 C16 117.34(15) . .
C14 C15 C16 122.15(16) . .
C17 C16 C20 117.49(17) . .
C17 C16 C15 122.86(16) . .
C20 C16 C15 119.59(16) . .
C18 C17 C16 118.89(18) . .
C18 C17 H17 120.6 . .
C16 C17 H17 120.6 . .
N4 C18 C17 124.33(18) . .
N4 C18 H18 117.8 . .
C17 C18 H18 117.8 . .
C18 N4 C19 116.30(17) . .
C18 N4 Na2 116.62(13) . 1_546
C19 N4 Na2 126.16(13) . 1_546
N4 C19 C20 123.69(17) . .
N4 C19 H19 118.2 . .
C20 C19 H19 118.2 . .
C19 C20 C16 119.26(17) . .
C19 C20 H20 120.4 . .
C16 C20 H20 120.4 . .
C21 N5 C24 106.35(15) . .
C21 N5 Mn1 136.92(13) . .
C24 N5 Mn1 116.31(11) . .
N5 C21 C22 111.16(16) . .
N5 C21 H21 124.4 . .
C22 C21 H21 124.4 . .
C23 C22 C21 106.52(16) . .
C23 C22 H22 126.7 . .
C21 C22 H22 126.7 . .
C22 C23 C24 106.73(16) . .
C22 C23 H23 126.6 . .
C24 C23 H23 126.6 . .
N5 C24 C23 109.24(15) . .
N5 C24 C25 116.25(15) . .
C23 C24 C25 134.32(16) . .
O3 C25 C24 119.54(15) . .
O3 C25 C26 117.37(15) . .
C24 C25 C26 123.08(15) . .
C27 C26 C30 116.84(16) . .
C27 C26 C25 124.65(16) . .
C30 C26 C25 118.51(15) . .
C26 C27 C28 119.50(17) . .
C26 C27 H27 120.2 . .
C28 C27 H27 120.2 . .
N6 C28 C27 124.05(17) . .
N6 C28 H28 118.0 . .
C27 C28 H28 118.0 . .
C28 N6 C29 116.20(15) . .
N6 C29 C30 123.97(17) . .
N6 C29 H29 118.0 . .
C30 C29 H29 118.0 . .
C29 C30 C26 119.44(17) . .
C29 C30 H30 120.3 . .
C26 C30 H30 120.3 . .
N7 Na2 N7 180.00(5) 2_576 .
N7 Na2 N4 89.88(6) 2_576 1_564
N7 Na2 N4 90.12(6) . 1_564
N7 Na2 N4 90.12(6) 2_576 2_567
N7 Na2 N4 89.88(6) . 2_567
N4 Na2 N4 180.000(1) 1_564 2_567
N7 Na2 N2 85.74(6) 2_576 .
N7 Na2 N2 94.26(6) . .
N4 Na2 N2 82.93(5) 1_564 .
N4 Na2 N2 97.07(5) 2_567 .
N7 Na2 N2 94.26(6) 2_576 2_576
N7 Na2 N2 85.74(6) . 2_576
N4 Na2 N2 97.07(5) 1_564 2_576
N4 Na2 N2 82.93(5) 2_567 2_576
N2 Na2 N2 180.000(1) . 2_576
C31 N7 Na2 171.63(16) . .
N7 C31 C32 179.0(2) . .
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 . .
N8 C33 C34 166.4(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N5 2.1302(15) .
Mn1 N3 2.1540(15) .
Mn1 N1 2.1639(15) .
Mn1 O5 2.2848(12) .
Mn1 O3 2.2915(12) .
Mn1 O1 2.3897(13) .
Mn1 Na1 3.1299(3) .
Na1 O5 2.2510(12) .
Na1 O5 2.2510(12) 2_667
Na1 O1 2.3250(12) .
Na1 O1 2.3250(12) 2_667
Na1 O3 2.3452(12) 2_667
Na1 O3 2.3452(12) .
Na1 Mn1 3.1299(3) 2_667
O1 C15 1.258(2) .
N1 C1 1.336(2) .
N1 C4 1.391(2) .
C1 C2 1.409(3) .
C1 H1 0.9500 .
C2 C3 1.381(3) .
C2 H2 0.9500 .
O3 C25 1.262(2) .
C3 C4 1.414(3) .
C3 H3 0.9500 .
C4 C5 1.404(3) .
O5 C5 1.264(2) .
C5 C6 1.494(2) .
C6 C10 1.394(3) .
C6 C7 1.396(3) .
C7 C8 1.386(3) .
C7 H7 0.9500 .
C8 N2 1.339(3) .
C8 H8 0.9500 .
N2 C9 1.343(3) .
N2 Na2 2.6280(15) .
C9 C10 1.383(3) .
C9 H9 0.9500 .
C10 H10 0.9500 .
N3 C11 1.338(2) .
N3 C14 1.382(2) .
C11 C12 1.396(3) .
C11 H11 0.9500 .
C12 C13 1.384(3) .
C12 H12 0.9500 .
C13 C14 1.415(3) .
C13 H13 0.9500 .
C14 C15 1.423(3) .
C15 C16 1.498(3) .
C16 C17 1.392(3) .
C16 C20 1.395(3) .
C17 C18 1.387(3) .
C17 H17 0.9500 .
C18 N4 1.336(3) .
C18 H18 0.9500 .
N4 C19 1.345(3) .
N4 Na2 2.5370(16) 1_546
C19 C20 1.386(3) .
C19 H19 0.9500 .
C20 H20 0.9500 .
N5 C21 1.333(2) .
N5 C24 1.389(2) .
C21 C22 1.406(3) .
C21 H21 0.9500 .
C22 C23 1.374(3) .
C22 H22 0.9500 .
C23 C24 1.406(3) .
C23 H23 0.9500 .
C24 C25 1.424(2) .
C25 C26 1.499(2) .
C26 C27 1.386(3) .
C26 C30 1.389(3) .
C27 C28 1.390(3) .
C27 H27 0.9500 .
C28 N6 1.329(2) .
C28 H28 0.9500 .
N6 C29 1.336(3) .
C29 C30 1.387(3) .
C29 H29 0.9500 .
C30 H30 0.9500 .
Na2 N7 2.4764(18) 2_576
Na2 N7 2.4764(18) .
Na2 N4 2.5370(17) 1_564
Na2 N4 2.5370(17) 2_567
Na2 N2 2.6280(15) 2_576
N7 C31 1.136(3) .
C31 C32 1.451(3) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
N8 C33 1.105(9) .
C33 C34 1.451(5) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139112521
