#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/57/4085767.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_4085767
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_sum            'C88 H100 Mn2 N12 Na2 O13'
_chemical_formula_weight         1689.66
_chemical_name_systematic
; 
 ? 
;
_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                104.434(3)
_cell_angle_beta                 102.056(4)
_cell_angle_gamma                111.251(4)
_cell_formula_units_Z            1
_cell_length_a                   12.4104(6)
_cell_length_b                   13.3080(6)
_cell_length_c                   15.0872(6)
_cell_measurement_reflns_used    8237
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.97
_cell_measurement_theta_min      3.81
_cell_volume                     2121.8(2)
_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 0.990
_diffrn_measured_fraction_theta_max 0.974
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16045
_diffrn_reflns_theta_full        69.50
_diffrn_reflns_theta_max         71.11
_diffrn_reflns_theta_min         3.81
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    3.086
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSPACK(CrysAlis, Oxford Diffraction)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.304
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         8012
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0871P)²+1.1817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1432
_reflns_number_gt                7208
_reflns_number_total             8012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om501218a_si_002.cif
_cod_data_source_block           ll29_[Na(THF)4][(MnL33)Na(L33Mn)]
_cod_depositor_comments
'Adding full bibliography for 4085764--4085769.cif.'
_cod_original_cell_volume        2121.9(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4085767
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 1.22352(3) 1.15574(3) 0.94206(3) 0.01637(12) Uani 1 1 d . . .
Na1 Na 1.0000 1.0000 1.0000 0.0174(3) Uani 1 2 d S . .
N1 N 1.22715(18) 1.05135(17) 0.80860(15) 0.0199(4) Uani 1 1 d . . .
C1 C 1.3110(2) 1.0398(2) 0.76934(19) 0.0239(5) Uani 1 1 d . . .
H1 H 1.3961 1.0903 0.7966 0.029 Uiso 1 1 calc R . .
Na2 Na 0.5000 0.5000 0.5000 0.0206(3) Uani 1 2 d S . .
C2 C 1.2577(2) 0.9436(2) 0.6828(2) 0.0270(5) Uani 1 1 d . . .
H2 H 1.2989 0.9180 0.6423 0.032 Uiso 1 1 calc R . .
C3 C 1.1341(2) 0.8939(2) 0.66809(18) 0.0233(5) Uani 1 1 d . . .
H3 H 1.0730 0.8271 0.6155 0.028 Uiso 1 1 calc R . .
C4 C 1.1155(2) 0.9617(2) 0.74662(17) 0.0192(5) Uani 1 1 d . . .
C5 C 1.0106(2) 0.95321(19) 0.77321(16) 0.0175(5) Uani 1 1 d . . .
O1 O 1.02082(15) 1.01988(14) 0.85343(12) 0.0190(3) Uani 1 1 d . . .
C6 C 0.8842(2) 0.86559(19) 0.70877(17) 0.0187(5) Uani 1 1 d . . .
C7 C 0.8473(2) 0.8263(2) 0.60803(18) 0.0213(5) Uani 1 1 d . . .
H7 H 0.9034 0.8545 0.5759 0.026 Uiso 1 1 calc R . .
C8 C 0.7275(2) 0.7452(2) 0.55493(18) 0.0245(5) Uani 1 1 d . . .
H8 H 0.7038 0.7187 0.4862 0.029 Uiso 1 1 calc R . .
N2 N 0.6437(2) 0.70239(18) 0.59524(16) 0.0263(5) Uani 1 1 d . . .
C9 C 0.6793(2) 0.7430(2) 0.69245(19) 0.0263(5) Uani 1 1 d . . .
H9 H 0.6205 0.7147 0.7224 0.032 Uiso 1 1 calc R . .
C10 C 0.7961(2) 0.8232(2) 0.75134(18) 0.0233(5) Uani 1 1 d . . .
H10 H 0.8164 0.8493 0.8199 0.028 Uiso 1 1 calc R . .
N3 N 1.21793(18) 1.31064(17) 0.92746(15) 0.0199(4) Uani 1 1 d . . .
C11 C 1.2465(2) 1.3768(2) 0.87483(19) 0.0239(5) Uani 1 1 d . . .
H11 H 1.2885 1.3665 0.8300 0.029 Uiso 1 1 calc R . .
C12 C 1.2066(2) 1.4639(2) 0.8939(2) 0.0259(5) Uani 1 1 d . . .
H12 H 1.2159 1.5207 0.8647 0.031 Uiso 1 1 calc R . .
C13 C 1.1514(2) 1.4505(2) 0.96315(18) 0.0220(5) Uani 1 1 d . . .
H13 H 1.1150 1.4962 0.9912 0.026 Uiso 1 1 calc R . .
C14 C 1.1596(2) 1.35516(19) 0.98437(17) 0.0185(5) Uani 1 1 d . . .
C15 C 1.1133(2) 1.29556(19) 1.04395(17) 0.0180(5) Uani 1 1 d . . .
O2 O 1.11757(15) 1.20116(13) 1.03946(12) 0.0184(3) Uani 1 1 d . . .
C16 C 1.0576(2) 1.3413(2) 1.11314(17) 0.0191(5) Uani 1 1 d . . .
C17 C 0.9664(2) 1.2640(2) 1.13563(18) 0.0216(5) Uani 1 1 d . . .
H17 H 0.9387 1.1832 1.1061 0.026 Uiso 1 1 calc R . .
C18 C 0.9168(2) 1.3066(2) 1.2017(2) 0.0255(5) Uani 1 1 d . . .
H18 H 0.8548 1.2527 1.2162 0.031 Uiso 1 1 calc R . .
N4 N 0.9509(2) 1.4189(2) 1.24605(16) 0.0270(5) Uani 1 1 d . . .
C19 C 1.0396(3) 1.4918(2) 1.2243(2) 0.0271(5) Uani 1 1 d . . .
H19 H 1.0655 1.5721 1.2551 0.033 Uiso 1 1 calc R . .
C20 C 1.0961(2) 1.4589(2) 1.16039(18) 0.0221(5) Uani 1 1 d . . .
H20 H 1.1596 1.5149 1.1489 0.027 Uiso 1 1 calc R . .
N5 N 1.40023(18) 1.20226(17) 1.04435(14) 0.0187(4) Uani 1 1 d . . .
C21 C 1.5139(2) 1.2870(2) 1.08193(18) 0.0217(5) Uani 1 1 d . . .
H21 H 1.5384 1.3565 1.0686 0.026 Uiso 1 1 calc R . .
C22 C 1.5931(2) 1.2610(2) 1.14380(18) 0.0236(5) Uani 1 1 d . . .
H22 H 1.6778 1.3082 1.1789 0.028 Uiso 1 1 calc R . .
C23 C 1.5231(2) 1.1531(2) 1.14321(18) 0.0221(5) Uani 1 1 d . . .
H23 H 1.5500 1.1110 1.1777 0.027 Uiso 1 1 calc R . .
C24 C 1.4034(2) 1.1175(2) 1.08116(17) 0.0188(5) Uani 1 1 d . . .
C25 C 1.2910(2) 1.0208(2) 1.05872(16) 0.0176(4) Uani 1 1 d . . .
O3 O 1.19166(14) 1.01556(14) 1.01094(12) 0.0189(3) Uani 1 1 d . . .
C26 C 1.2838(2) 0.9214(2) 1.09024(17) 0.0187(5) Uani 1 1 d . . .
C27 C 1.3596(2) 0.8676(2) 1.07653(18) 0.0217(5) Uani 1 1 d . . .
H27 H 1.4235 0.8971 1.0513 0.026 Uiso 1 1 calc R . .
C28 C 1.3395(2) 0.7696(2) 1.10065(19) 0.0247(5) Uani 1 1 d . . .
H28 H 1.3904 0.7323 1.0896 0.030 Uiso 1 1 calc R . .
N6 N 1.2534(2) 0.72425(18) 1.13837(17) 0.0264(5) Uani 1 1 d . . .
C29 C 1.1814(2) 0.7775(2) 1.15112(19) 0.0253(5) Uani 1 1 d . . .
H29 H 1.1196 0.7470 1.1779 0.030 Uiso 1 1 calc R . .
C30 C 1.1915(2) 0.8741(2) 1.12771(18) 0.0230(5) Uani 1 1 d . . .
H30 H 1.1368 0.9074 1.1369 0.028 Uiso 1 1 calc R . .
O4 O 0.67548(17) 0.47618(17) 0.48077(14) 0.0296(4) Uani 1 1 d . . .
C31 C 0.7912(2) 0.5131(2) 0.5527(2) 0.0286(6) Uani 1 1 d . . .
H31A H 0.7828 0.5241 0.6178 0.034 Uiso 1 1 calc R . .
H31B H 0.8522 0.5867 0.5539 0.034 Uiso 1 1 calc R . .
C32 C 0.8299(3) 0.4175(3) 0.5232(2) 0.0339(6) Uani 1 1 d . . .
H32A H 0.7931 0.3554 0.5478 0.041 Uiso 1 1 calc R . .
H32B H 0.9202 0.4474 0.5468 0.041 Uiso 1 1 calc R . .
C33 C 0.7795(3) 0.3753(3) 0.4129(2) 0.0327(6) Uani 1 1 d . . .
H33A H 0.8364 0.4234 0.3867 0.039 Uiso 1 1 calc R . .
H33B H 0.7635 0.2938 0.3835 0.039 Uiso 1 1 calc R . .
C34 C 0.6621(3) 0.3885(4) 0.3957(2) 0.0499(9) Uani 1 1 d . . .
H34A H 0.6465 0.4112 0.3384 0.060 Uiso 1 1 calc R . .
H34B H 0.5922 0.3146 0.3839 0.060 Uiso 1 1 calc R . .
O5 O 0.53472(19) 0.44191(18) 0.64303(15) 0.0346(5) Uani 1 1 d . . .
C35 C 0.5070(5) 0.4652(4) 0.7313(3) 0.0633(12) Uani 1 1 d . . .
H35A H 0.4215 0.4554 0.7176 0.076 Uiso 1 1 calc R . .
H35B H 0.5625 0.5454 0.7757 0.076 Uiso 1 1 calc R . .
C36 C 0.5240(3) 0.3812(4) 0.7770(3) 0.0497(9) Uani 1 1 d . . .
H36A H 0.4643 0.3581 0.8111 0.060 Uiso 1 1 calc R . .
H36B H 0.6081 0.4139 0.8233 0.060 Uiso 1 1 calc R . .
C37 C 0.5008(3) 0.2806(3) 0.6897(3) 0.0460(8) Uani 1 1 d . . .
H37A H 0.5406 0.2330 0.7080 0.055 Uiso 1 1 calc R . .
H37B H 0.4120 0.2312 0.6556 0.055 Uiso 1 1 calc R . .
C38 C 0.5597(3) 0.3434(3) 0.6291(2) 0.0344(6) Uani 1 1 d . . .
H38A H 0.6491 0.3675 0.6508 0.041 Uiso 1 1 calc R . .
H38B H 0.5242 0.2931 0.5598 0.041 Uiso 1 1 calc R . .
O6 O 0.8407(3) 0.7375(2) 0.37945(19) 0.0507(6) Uani 1 1 d . . .
C39 C 0.9276(3) 0.6895(3) 0.3849(3) 0.0440(7) Uiso 0.672(11) 1 d P A 1
H39A H 0.8983 0.6198 0.3267 0.053 Uiso 0.672(11) 1 calc PR A 1
H39B H 0.9380 0.6675 0.4430 0.053 Uiso 0.672(11) 1 calc PR A 1
C40 C 1.0552(5) 0.7857(5) 0.3911(4) 0.0336(12) Uiso 0.672(11) 1 d P A 1
H40A H 1.1061 0.8370 0.4589 0.040 Uiso 0.672(11) 1 calc PR A 1
H40B H 1.1025 0.7510 0.3601 0.040 Uiso 0.672(11) 1 calc PR A 1
C41 C 1.0074(4) 0.8484(4) 0.3336(4) 0.0343(14) Uiso 0.672(11) 1 d P A 1
H41A H 0.9832 0.8079 0.2630 0.041 Uiso 0.672(11) 1 calc PR A 1
H41B H 1.0693 0.9288 0.3517 0.041 Uiso 0.672(11) 1 calc PR A 1
C42 C 0.8927(3) 0.8448(3) 0.3647(3) 0.0415(7) Uiso 0.672(11) 1 d P A 1
H42A H 0.9180 0.9105 0.4253 0.050 Uiso 0.672(11) 1 calc PR A 1
H42B H 0.8322 0.8492 0.3133 0.050 Uiso 0.672(11) 1 calc PR A 1
C39A C 0.9276(3) 0.6895(3) 0.3849(3) 0.0440(7) Uiso 0.328(11) 1 d P A 2
H39C H 0.9633 0.6945 0.4519 0.053 Uiso 0.328(11) 1 calc PR A 2
H39D H 0.8897 0.6081 0.3407 0.053 Uiso 0.328(11) 1 calc PR A 2
C40A C 1.0105(12) 0.7565(10) 0.3568(10) 0.041(3) Uiso 0.328(11) 1 d P A 2
H40C H 0.9872 0.7275 0.2853 0.049 Uiso 0.328(11) 1 calc PR A 2
H40D H 1.0916 0.7594 0.3849 0.049 Uiso 0.328(11) 1 calc PR A 2
C41A C 1.0140(9) 0.8736(9) 0.3933(8) 0.039(3) Uiso 0.328(11) 1 d P A 2
H41C H 1.0522 0.9103 0.4647 0.047 Uiso 0.328(11) 1 calc PR A 2
H41D H 1.0577 0.9252 0.3623 0.047 Uiso 0.328(11) 1 calc PR A 2
C42A C 0.8927(3) 0.8448(3) 0.3647(3) 0.0415(7) Uiso 0.328(11) 1 d P A 2
H42C H 0.8613 0.8350 0.2957 0.050 Uiso 0.328(11) 1 calc PR A 2
H42D H 0.8748 0.9039 0.4048 0.050 Uiso 0.328(11) 1 calc PR A 2
C44 C 0.5379(11) 0.9506(11) 0.6117(9) 0.0932(18) Uiso 0.50 1 d PDU B -1
C45 C 0.4203(15) 0.8899(14) 0.5309(12) 0.0933(16) Uiso 0.50 1 d PDU B -1
O7 O 0.4058(8) 0.9577(8) 0.4753(7) 0.0945(15) Uiso 0.50 1 d PDU B -1
C46 C 0.5302(11) 1.0262(11) 0.4817(10) 0.0931(16) Uiso 0.50 1 d PDU B -1
C47 C 0.5654(15) 1.1190(13) 0.4496(12) 0.0898(18) Uiso 0.50 1 d PDU B -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
N3 Mn1 N1 109.61(8) . .
N3 Mn1 N5 108.44(8) . .
N1 Mn1 N5 102.59(8) . .
N3 Mn1 O2 75.23(7) . .
N1 Mn1 O2 150.39(7) . .
N5 Mn1 O2 103.29(7) . .
N3 Mn1 O3 153.46(7) . .
N1 Mn1 O3 95.06(7) . .
N5 Mn1 O3 74.19(7) . .
O2 Mn1 O3 78.47(6) . .
N3 Mn1 O1 101.12(7) . .
N1 Mn1 O1 73.49(7) . .
N5 Mn1 O1 149.52(7) . .
O2 Mn1 O1 76.91(6) . .
O3 Mn1 O1 76.06(6) . .
N3 Mn1 Na1 114.86(6) . .
N1 Mn1 Na1 109.00(5) . .
N5 Mn1 Na1 111.64(5) . .
O2 Mn1 Na1 47.20(4) . .
O3 Mn1 Na1 44.66(4) . .
O1 Mn1 Na1 46.34(4) . .
O3 Na1 O3 180.00(9) 2_777 .
O3 Na1 O1 76.48(6) 2_777 2_777
O3 Na1 O1 103.52(6) . 2_777
O3 Na1 O1 103.52(6) 2_777 .
O3 Na1 O1 76.48(6) . .
O1 Na1 O1 180.000(1) 2_777 .
O3 Na1 O2 77.01(6) 2_777 2_777
O3 Na1 O2 102.99(6) . 2_777
O1 Na1 O2 74.88(6) 2_777 2_777
O1 Na1 O2 105.12(6) . 2_777
O3 Na1 O2 102.99(6) 2_777 .
O3 Na1 O2 77.01(6) . .
O1 Na1 O2 105.12(6) 2_777 .
O1 Na1 O2 74.88(6) . .
O2 Na1 O2 180.0 2_777 .
O3 Na1 Mn1 134.63(4) 2_777 .
O3 Na1 Mn1 45.37(4) . .
O1 Na1 Mn1 133.82(4) 2_777 .
O1 Na1 Mn1 46.18(4) . .
O2 Na1 Mn1 135.34(4) 2_777 .
O2 Na1 Mn1 44.66(4) . .
O3 Na1 Mn1 45.37(4) 2_777 2_777
O3 Na1 Mn1 134.63(4) . 2_777
O1 Na1 Mn1 46.18(4) 2_777 2_777
O1 Na1 Mn1 133.82(4) . 2_777
O2 Na1 Mn1 44.66(4) 2_777 2_777
O2 Na1 Mn1 135.34(4) . 2_777
Mn1 Na1 Mn1 180.0 . 2_777
C1 N1 C4 106.1(2) . .
C1 N1 Mn1 137.81(17) . .
C4 N1 Mn1 115.76(16) . .
N1 C1 C2 111.6(2) . .
N1 C1 H1 124.2 . .
C2 C1 H1 124.2 . .
O4 Na2 O4 180.0 . 2_666
O4 Na2 N2 85.53(7) . .
O4 Na2 N2 94.47(7) 2_666 .
O4 Na2 N2 94.47(7) . 2_666
O4 Na2 N2 85.53(7) 2_666 2_666
N2 Na2 N2 180.0 . 2_666
O4 Na2 O5 93.67(7) . 2_666
O4 Na2 O5 86.33(7) 2_666 2_666
N2 Na2 O5 87.75(7) . 2_666
N2 Na2 O5 92.25(7) 2_666 2_666
O4 Na2 O5 86.33(7) . .
O4 Na2 O5 93.67(7) 2_666 .
N2 Na2 O5 92.25(7) . .
N2 Na2 O5 87.75(7) 2_666 .
O5 Na2 O5 180.00(4) 2_666 .
C3 C2 C1 106.4(2) . .
C3 C2 H2 126.8 . .
C1 C2 H2 126.8 . .
C2 C3 C4 106.6(2) . .
C2 C3 H3 126.7 . .
C4 C3 H3 126.7 . .
N1 C4 C5 117.3(2) . .
N1 C4 C3 109.4(2) . .
C5 C4 C3 133.4(2) . .
O1 C5 C4 120.6(2) . .
O1 C5 C6 117.2(2) . .
C4 C5 C6 122.1(2) . .
C5 O1 Mn1 112.67(14) . .
C5 O1 Na1 135.31(14) . .
Mn1 O1 Na1 87.48(6) . .
C7 C6 C10 117.5(2) . .
C7 C6 C5 123.8(2) . .
C10 C6 C5 118.7(2) . .
C8 C7 C6 119.2(2) . .
C8 C7 H7 120.4 . .
C6 C7 H7 120.4 . .
N2 C8 C7 123.6(2) . .
N2 C8 H8 118.2 . .
C7 C8 H8 118.2 . .
C8 N2 C9 116.8(2) . .
C8 N2 Na2 112.43(16) . .
C9 N2 Na2 121.36(17) . .
N2 C9 C10 123.8(2) . .
N2 C9 H9 118.1 . .
C10 C9 H9 118.1 . .
C9 C10 C6 119.0(2) . .
C9 C10 H10 120.5 . .
C6 C10 H10 120.5 . .
C11 N3 C14 106.2(2) . .
C11 N3 Mn1 139.74(18) . .
C14 N3 Mn1 113.86(15) . .
N3 C11 C12 111.6(2) . .
N3 C11 H11 124.2 . .
C12 C11 H11 124.2 . .
C13 C12 C11 106.4(2) . .
C13 C12 H12 126.8 . .
C11 C12 H12 126.8 . .
C12 C13 C14 106.4(2) . .
C12 C13 H13 126.8 . .
C14 C13 H13 126.8 . .
N3 C14 C13 109.3(2) . .
N3 C14 C15 117.5(2) . .
C13 C14 C15 132.9(2) . .
O2 C15 C14 120.5(2) . .
O2 C15 C16 117.9(2) . .
C14 C15 C16 121.6(2) . .
C15 O2 Mn1 112.57(14) . .
C15 O2 Na1 145.24(15) . .
Mn1 O2 Na1 88.14(6) . .
C17 C16 C20 117.7(2) . .
C17 C16 C15 119.2(2) . .
C20 C16 C15 123.1(2) . .
C18 C17 C16 119.2(2) . .
C18 C17 H17 120.4 . .
C16 C17 H17 120.4 . .
N4 C18 C17 123.9(2) . .
N4 C18 H18 118.1 . .
C17 C18 H18 118.1 . .
C18 N4 C19 116.0(2) . .
N4 C19 C20 124.9(2) . .
N4 C19 H19 117.6 . .
C20 C19 H19 117.6 . .
C19 C20 C16 118.3(2) . .
C19 C20 H20 120.8 . .
C16 C20 H20 120.8 . .
C21 N5 C24 105.9(2) . .
C21 N5 Mn1 140.10(17) . .
C24 N5 Mn1 113.86(15) . .
N5 C21 C22 111.7(2) . .
N5 C21 H21 124.1 . .
C22 C21 H21 124.1 . .
C23 C22 C21 106.2(2) . .
C23 C22 H22 126.9 . .
C21 C22 H22 126.9 . .
C22 C23 C24 106.3(2) . .
C22 C23 H23 126.8 . .
C24 C23 H23 126.8 . .
N5 C24 C23 109.8(2) . .
N5 C24 C25 117.5(2) . .
C23 C24 C25 132.4(2) . .
O3 C25 C24 120.6(2) . .
O3 C25 C26 117.0(2) . .
C24 C25 C26 122.3(2) . .
C25 O3 Na1 149.53(15) . .
C25 O3 Mn1 111.94(14) . .
Na1 O3 Mn1 89.97(6) . .
C27 C26 C30 118.2(2) . .
C27 C26 C25 122.3(2) . .
C30 C26 C25 119.3(2) . .
C26 C27 C28 118.4(2) . .
C26 C27 H27 120.8 . .
C28 C27 H27 120.8 . .
N6 C28 C27 124.4(2) . .
N6 C28 H28 117.8 . .
C27 C28 H28 117.8 . .
C28 N6 C29 116.3(2) . .
N6 C29 C30 124.2(2) . .
N6 C29 H29 117.9 . .
C30 C29 H29 117.9 . .
C29 C30 C26 118.6(2) . .
C29 C30 H30 120.7 . .
C26 C30 H30 120.7 . .
C31 O4 C34 109.1(2) . .
C31 O4 Na2 129.16(16) . .
C34 O4 Na2 119.32(17) . .
O4 C31 C32 105.6(2) . .
O4 C31 H31A 110.6 . .
C32 C31 H31A 110.6 . .
O4 C31 H31B 110.6 . .
C32 C31 H31B 110.6 . .
H31A C31 H31B 108.8 . .
C31 C32 C33 102.1(2) . .
C31 C32 H32A 111.3 . .
C33 C32 H32A 111.3 . .
C31 C32 H32B 111.3 . .
C33 C32 H32B 111.3 . .
H32A C32 H32B 109.2 . .
C34 C33 C32 102.2(2) . .
C34 C33 H33A 111.3 . .
C32 C33 H33A 111.3 . .
C34 C33 H33B 111.3 . .
C32 C33 H33B 111.3 . .
H33A C33 H33B 109.2 . .
O4 C34 C33 107.6(3) . .
O4 C34 H34A 110.2 . .
C33 C34 H34A 110.2 . .
O4 C34 H34B 110.2 . .
C33 C34 H34B 110.2 . .
H34A C34 H34B 108.5 . .
C38 O5 C35 108.3(2) . .
C38 O5 Na2 115.60(17) . .
C35 O5 Na2 134.1(2) . .
O5 C35 C36 107.4(3) . .
O5 C35 H35A 110.2 . .
C36 C35 H35A 110.2 . .
O5 C35 H35B 110.2 . .
C36 C35 H35B 110.2 . .
H35A C35 H35B 108.5 . .
C35 C36 C37 102.0(3) . .
C35 C36 H36A 111.4 . .
C37 C36 H36A 111.4 . .
C35 C36 H36B 111.4 . .
C37 C36 H36B 111.4 . .
H36A C36 H36B 109.2 . .
C38 C37 C36 100.9(3) . .
C38 C37 H37A 111.6 . .
C36 C37 H37A 111.6 . .
C38 C37 H37B 111.6 . .
C36 C37 H37B 111.6 . .
H37A C37 H37B 109.4 . .
O5 C38 C37 105.7(3) . .
O5 C38 H38A 110.6 . .
C37 C38 H38A 110.6 . .
O5 C38 H38B 110.6 . .
C37 C38 H38B 110.6 . .
H38A C38 H38B 108.7 . .
C42 O6 C39 108.9(3) . .
O6 C39 C40 107.9(3) . .
O6 C39 H39A 110.1 . .
C40 C39 H39A 110.1 . .
O6 C39 H39B 110.1 . .
C40 C39 H39B 110.1 . .
H39A C39 H39B 108.4 . .
C41 C40 C39 99.4(4) . .
C41 C40 H40A 111.9 . .
C39 C40 H40A 111.9 . .
C41 C40 H40B 111.9 . .
C39 C40 H40B 111.9 . .
H40A C40 H40B 109.6 . .
C40 C41 C42 102.3(3) . .
C40 C41 H41A 111.3 . .
C42 C41 H41A 111.3 . .
C40 C41 H41B 111.3 . .
C42 C41 H41B 111.3 . .
H41A C41 H41B 109.2 . .
O6 C42 C41 106.5(3) . .
O6 C42 H42A 110.4 . .
C41 C42 H42A 110.4 . .
O6 C42 H42B 110.4 . .
C41 C42 H42B 110.4 . .
H42A C42 H42B 108.6 . .
C41A C40A H40C 110.6 . .
C41A C40A H40D 110.6 . .
H40C C40A H40D 108.7 . .
C40A C41A H41C 111.8 . .
C40A C41A H41D 111.8 . .
H41C C41A H41D 109.5 . .
O7 C45 C44 112.2(12) . .
C45 O7 C46 103.1(11) . .
C47 C46 O7 124.5(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N3 2.151(2) .
Mn1 N1 2.162(2) .
Mn1 N5 2.168(2) .
Mn1 O2 2.2791(17) .
Mn1 O3 2.3065(16) .
Mn1 O1 2.3405(16) .
Mn1 Na1 3.2409(4) .
Na1 O3 2.2780(16) 2_777
Na1 O3 2.2780(16) .
Na1 O1 2.3468(16) 2_777
Na1 O1 2.3468(16) .
Na1 O2 2.3793(16) 2_777
Na1 O2 2.3793(16) .
Na1 Mn1 3.2409(4) 2_777
N1 C1 1.336(3) .
N1 C4 1.387(3) .
C1 C2 1.405(4) .
C1 H1 0.9500 .
Na2 O4 2.3761(19) .
Na2 O4 2.3761(19) 2_666
Na2 N2 2.453(2) .
Na2 N2 2.453(2) 2_666
Na2 O5 2.4749(19) 2_666
Na2 O5 2.4749(19) .
C2 C3 1.375(4) .
C2 H2 0.9500 .
C3 C4 1.415(4) .
C3 H3 0.9500 .
C4 C5 1.414(3) .
C5 O1 1.260(3) .
C5 C6 1.496(3) .
C6 C7 1.390(3) .
C6 C10 1.398(3) .
C7 C8 1.387(4) .
C7 H7 0.9500 .
C8 N2 1.335(3) .
C8 H8 0.9500 .
N2 C9 1.341(4) .
C9 C10 1.378(4) .
C9 H9 0.9500 .
C10 H10 0.9500 .
N3 C11 1.331(3) .
N3 C14 1.389(3) .
C11 C12 1.407(4) .
C11 H11 0.9500 .
C12 C13 1.378(4) .
C12 H12 0.9500 .
C13 C14 1.417(3) .
C13 H13 0.9500 .
C14 C15 1.417(3) .
C15 O2 1.262(3) .
C15 C16 1.492(3) .
C16 C17 1.395(3) .
C16 C20 1.395(3) .
C17 C18 1.386(4) .
C17 H17 0.9500 .
C18 N4 1.337(4) .
C18 H18 0.9500 .
N4 C19 1.341(4) .
C19 C20 1.381(4) .
C19 H19 0.9500 .
C20 H20 0.9500 .
N5 C21 1.333(3) .
N5 C24 1.385(3) .
C21 C22 1.409(4) .
C21 H21 0.9500 .
C22 C23 1.380(4) .
C22 H22 0.9500 .
C23 C24 1.412(3) .
C23 H23 0.9500 .
C24 C25 1.415(3) .
C25 O3 1.260(3) .
C25 C26 1.492(3) .
C26 C27 1.391(4) .
C26 C30 1.398(3) .
C27 C28 1.392(4) .
C27 H27 0.9500 .
C28 N6 1.337(3) .
C28 H28 0.9500 .
N6 C29 1.341(4) .
C29 C30 1.386(4) .
C29 H29 0.9500 .
C30 H30 0.9500 .
O4 C31 1.433(3) .
O4 C34 1.435(4) .
C31 C32 1.515(4) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.522(4) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.508(4) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
O5 C38 1.430(4) .
O5 C35 1.433(4) .
C35 C36 1.505(5) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.514(6) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.512(4) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
O6 C42 1.433(4) .
O6 C39 1.437(4) .
C39 C40 1.601(6) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.518(7) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.577(6) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C40A C41A 1.498(15) .
C40A H40C 0.9900 .
C40A H40D 0.9900 .
C41A H41C 0.9900 .
C41A H41D 0.9900 .
C44 C45 1.476(15) .
C45 O7 1.408(14) .
O7 C46 1.449(13) .
C46 C47 1.395(15) .
