#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:37:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179069 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/31/4303183.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_4303183
loop_
_publ_author_name
'Victoria L. Blair'
'William Clegg'
'Robert E. Mulvey'
'Luca Russo'
_publ_section_title
;
Alkali-Metal-Mediated Manganation(II) of Naphthalenes: Constructing
Metalla-Anthracene and Metalla-Phenanthrene Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8863
_journal_page_last               8870
_journal_paper_doi               10.1021/ic901068w
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C34 H59 Mn N4 Na'
_chemical_formula_sum            'C34 H59 Mn N4 Na'
_chemical_formula_weight         601.78
_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                   11.432(4)
_cell_length_b                   19.935(7)
_cell_length_c                   30.932(10)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     7049(4)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'thin-slice ω 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  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            48024
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         5.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.413
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6130
_refine_ls_number_restraints     1120
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0985P)²+15.1916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1990
_refine_ls_wR_factor_ref         0.2380
_reflns_number_gt                4007
_reflns_number_total             6130
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic901068w_si_001_1.cif
_cod_data_source_block           rem390_compound3
_cod_database_code               4303183
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.03763(6) 0.09267(3) 0.14304(3) 0.0563(3) Uani 1 1 d U . .
Na Na 0.22802(13) -0.00543(8) 0.10327(5) 0.0439(4) Uani 1 1 d U A .
C1 C -0.0301(6) 0.2065(3) 0.2024(2) 0.100(2) Uani 1 1 d U . .
C2 C -0.0729(8) 0.2786(3) 0.1998(3) 0.114(2) Uani 1 1 d U A .
H2A H -0.0500 0.3030 0.2264 0.137 Uiso 1 1 calc R . .
H2B H -0.0362 0.3013 0.1748 0.137 Uiso 1 1 calc R . .
C3 C -0.2037(7) 0.2801(4) 0.1950(2) 0.108(2) Uani 1 1 d U . .
H3A H -0.2411 0.2600 0.2208 0.130 Uiso 1 1 calc R A .
H3B H -0.2311 0.3270 0.1923 0.130 Uiso 1 1 calc R . .
C4 C -0.2361(9) 0.2412(4) 0.1555(3) 0.130(3) Uani 1 1 d U A .
H4A H -0.2045 0.2644 0.1297 0.156 Uiso 1 1 calc R . .
H4B H -0.3224 0.2403 0.1528 0.156 Uiso 1 1 calc R . .
C5 C -0.1903(6) 0.1690(3) 0.1560(2) 0.0845(17) Uani 1 1 d U . .
C6 C 0.1078(7) 0.2143(6) 0.1946(4) 0.183(5) Uani 1 1 d U A .
H6A H 0.1478 0.1732 0.2038 0.275 Uiso 1 1 calc R . .
H6B H 0.1372 0.2524 0.2114 0.275 Uiso 1 1 calc R . .
H6C H 0.1227 0.2221 0.1638 0.275 Uiso 1 1 calc R . .
C7 C -0.0458(11) 0.1793(5) 0.2467(3) 0.150(4) Uani 1 1 d U A .
H7A H -0.1290 0.1706 0.2519 0.225 Uiso 1 1 calc R . .
H7B H -0.0169 0.2119 0.2679 0.225 Uiso 1 1 calc R . .
H7C H -0.0018 0.1373 0.2496 0.225 Uiso 1 1 calc R . .
C8 C -0.2701(7) 0.1256(5) 0.1874(3) 0.134(3) Uani 1 1 d U A .
H8A H -0.2454 0.0786 0.1862 0.201 Uiso 1 1 calc R . .
H8B H -0.3520 0.1292 0.1783 0.201 Uiso 1 1 calc R . .
H8C H -0.2622 0.1424 0.2170 0.201 Uiso 1 1 calc R . .
C9 C -0.2064(7) 0.1395(4) 0.1115(2) 0.103(2) Uani 1 1 d U A .
H9A H -0.1533 0.1618 0.0912 0.155 Uiso 1 1 calc R . .
H9B H -0.2874 0.1462 0.1020 0.155 Uiso 1 1 calc R . .
H9C H -0.1889 0.0914 0.1122 0.155 Uiso 1 1 calc R . .
C10 C 0.1553(5) 0.1225(3) 0.08610(17) 0.0565(16) Uani 0.625(5) 1 d PGDU A 1
C11 C 0.2646(5) 0.1492(3) 0.09570(16) 0.0623(16) Uani 0.625(5) 1 d PGDU A 1
H11 H 0.2924 0.1489 0.1246 0.075 Uiso 0.625(5) 1 calc PR A 1
C12 C 0.3332(4) 0.1762(3) 0.0629(2) 0.0729(18) Uani 0.625(5) 1 d PGDU A 1
C17 C 0.2925(5) 0.1766(3) 0.02060(18) 0.0746(18) Uani 0.625(5) 1 d PGDU A 1
C18 C 0.1832(6) 0.1500(3) 0.01101(15) 0.0809(19) Uani 0.625(5) 1 d PGDU A 1
H18 H 0.1554 0.1503 -0.0179 0.097 Uiso 0.625(5) 1 calc PR A 1
C19 C 0.1146(4) 0.1229(3) 0.04376(19) 0.0724(19) Uani 0.625(5) 1 d PGDU A 1
H19 H 0.0399 0.1047 0.0372 0.087 Uiso 0.625(5) 1 calc PR A 1
C13 C 0.4456(9) 0.2040(5) 0.0704(4) 0.0813(19) Uani 0.625(5) 1 d PDU A 1
H13 H 0.4749 0.2041 0.0991 0.098 Uiso 0.625(5) 1 calc PR A 1
C14 C 0.5114(11) 0.2297(5) 0.0397(4) 0.091(2) Uani 0.625(5) 1 d PDU A 1
H14 H 0.5864 0.2469 0.0470 0.109 Uiso 0.625(5) 1 calc PR A 1
C15 C 0.4759(10) 0.2324(5) -0.0017(4) 0.087(2) Uani 0.625(5) 1 d PDU A 1
H15 H 0.5250 0.2520 -0.0230 0.104 Uiso 0.625(5) 1 calc PR A 1
C16 C 0.3716(11) 0.2074(6) -0.0130(4) 0.087(2) Uani 0.625(5) 1 d PDU A 1
H16 H 0.3472 0.2091 -0.0424 0.105 Uiso 0.625(5) 1 calc PR A 1
C10A C 0.1836(12) 0.1291(7) 0.1056(4) 0.058(2) Uani 0.375(5) 1 d PDU A 2
C11A C 0.1766(13) 0.1300(7) 0.0599(4) 0.0678(19) Uani 0.375(5) 1 d PDU A 2
H11A H 0.1134 0.1072 0.0464 0.081 Uiso 0.375(5) 1 calc PR A 2
C12A C 0.2571(13) 0.1622(8) 0.0341(4) 0.077(2) Uani 0.375(5) 1 d PDU A 2
C13A C 0.2474(15) 0.1656(8) -0.0112(5) 0.085(2) Uani 0.375(5) 1 d PDU A 2
H13A H 0.1831 0.1438 -0.0246 0.102 Uiso 0.375(5) 1 calc PR A 2
C14A C 0.3225(16) 0.1974(9) -0.0357(6) 0.088(3) Uani 0.375(5) 1 d PDU A 2
H14A H 0.3053 0.2010 -0.0657 0.106 Uiso 0.375(5) 1 calc PR A 2
C15A C 0.4224(17) 0.2255(10) -0.0213(5) 0.085(3) Uani 0.375(5) 1 d PDU A 2
H15A H 0.4776 0.2452 -0.0404 0.102 Uiso 0.375(5) 1 calc PR A 2
C16A C 0.4392(16) 0.2238(9) 0.0217(6) 0.085(2) Uani 0.375(5) 1 d PDU A 2
H16A H 0.5069 0.2447 0.0334 0.102 Uiso 0.375(5) 1 calc PR A 2
C17A C 0.3554(14) 0.1904(8) 0.0516(4) 0.074(2) Uani 0.375(5) 1 d PDU A 2
C18A C 0.3710(13) 0.1903(7) 0.0968(4) 0.077(2) Uani 0.375(5) 1 d PDU A 2
H18A H 0.4394 0.2094 0.1092 0.092 Uiso 0.375(5) 1 calc PR A 2
C19A C 0.2871(12) 0.1624(7) 0.1227(5) 0.068(2) Uani 0.375(5) 1 d PDU A 2
H19A H 0.2968 0.1648 0.1531 0.081 Uiso 0.375(5) 1 calc PR A 2
C20 C 0.1078(5) -0.0335(3) 0.19448(16) 0.0683(14) Uani 1 1 d U . .
C21 C 0.1509(6) -0.1066(3) 0.19130(18) 0.0748(15) Uani 1 1 d U A .
H21A H 0.2214 -0.1080 0.1728 0.090 Uiso 1 1 calc R . .
H21B H 0.1738 -0.1222 0.2205 0.090 Uiso 1 1 calc R . .
C22 C 0.0615(6) -0.1539(3) 0.1733(2) 0.0906(19) Uani 1 1 d U . .
H22A H -0.0059 -0.1571 0.1933 0.109 Uiso 1 1 calc R A .
H22B H 0.0960 -0.1992 0.1701 0.109 Uiso 1 1 calc R . .
C23 C 0.0211(6) -0.1286(3) 0.1300(3) 0.0901(19) Uani 1 1 d U A .
H23A H -0.0415 -0.1584 0.1191 0.108 Uiso 1 1 calc R . .
H23B H 0.0872 -0.1308 0.1094 0.108 Uiso 1 1 calc R . .
C24 C -0.0251(4) -0.0564(3) 0.1314(2) 0.0790(16) Uani 1 1 d U . .
C26 C 0.0204(9) -0.0282(4) 0.2325(2) 0.130(3) Uani 1 1 d U A .
H26A H -0.0194 0.0153 0.2313 0.195 Uiso 1 1 calc R . .
H26B H 0.0628 -0.0322 0.2599 0.195 Uiso 1 1 calc R . .
H26C H -0.0374 -0.0643 0.2303 0.195 Uiso 1 1 calc R . .
C25 C -0.0387(6) -0.0323(3) 0.0847(3) 0.104(2) Uani 1 1 d U A .
H25A H -0.0769 0.0117 0.0845 0.155 Uiso 1 1 calc R . .
H25B H -0.0866 -0.0645 0.0686 0.155 Uiso 1 1 calc R . .
H25C H 0.0386 -0.0288 0.0712 0.155 Uiso 1 1 calc R . .
C27 C 0.2100(7) 0.0128(3) 0.20488(18) 0.0920(19) Uani 1 1 d U A .
H27A H 0.2678 0.0105 0.1815 0.138 Uiso 1 1 calc R . .
H27B H 0.2463 -0.0013 0.2321 0.138 Uiso 1 1 calc R . .
H27C H 0.1815 0.0590 0.2077 0.138 Uiso 1 1 calc R . .
C28 C -0.1486(6) -0.0571(4) 0.1524(4) 0.159(4) Uani 1 1 d U A .
H28A H -0.1438 -0.0770 0.1813 0.238 Uiso 1 1 calc R . .
H28B H -0.2019 -0.0837 0.1345 0.238 Uiso 1 1 calc R . .
H28C H -0.1782 -0.0111 0.1547 0.238 Uiso 1 1 calc R . .
C29 C 0.2455(9) -0.0253(5) -0.0003(2) 0.135(3) Uani 1 1 d U A .
H29A H 0.2671 -0.0469 -0.0276 0.203 Uiso 1 1 calc R . .
H29B H 0.2847 0.0183 0.0019 0.203 Uiso 1 1 calc R . .
H29C H 0.1605 -0.0188 0.0006 0.203 Uiso 1 1 calc R . .
C30 C 0.2375(8) -0.1347(4) 0.0301(3) 0.125(3) Uani 1 1 d U A .
H30A H 0.2714 -0.1538 0.0037 0.187 Uiso 1 1 calc R . .
H30B H 0.1521 -0.1328 0.0272 0.187 Uiso 1 1 calc R . .
H30C H 0.2582 -0.1628 0.0549 0.187 Uiso 1 1 calc R . .
C31 C 0.4087(6) -0.0704(4) 0.0370(2) 0.0953(18) Uani 1 1 d U A .
H31A H 0.4315 -0.1141 0.0245 0.114 Uiso 1 1 calc R . .
H31B H 0.4352 -0.0356 0.0164 0.114 Uiso 1 1 calc R . .
C32 C 0.4701(7) -0.0630(6) 0.0707(3) 0.128(2) Uani 1 1 d U A .
H32A H 0.5443 -0.0428 0.0605 0.153 Uiso 1 1 calc R . .
H32B H 0.4900 -0.1090 0.0801 0.153 Uiso 1 1 calc R . .
C33 C 0.5047(7) 0.0301(5) 0.1153(4) 0.154(3) Uani 1 1 d U A .
H33A H 0.5877 0.0202 0.1107 0.230 Uiso 1 1 calc R . .
H33B H 0.4935 0.0477 0.1447 0.230 Uiso 1 1 calc R . .
H33C H 0.4788 0.0637 0.0942 0.230 Uiso 1 1 calc R . .
C34 C 0.4730(7) -0.0746(5) 0.1431(3) 0.130(3) Uani 1 1 d U A .
H34A H 0.4336 -0.1174 0.1375 0.195 Uiso 1 1 calc R . .
H34B H 0.4493 -0.0576 0.1715 0.195 Uiso 1 1 calc R . .
H34C H 0.5579 -0.0814 0.1427 0.195 Uiso 1 1 calc R . .
N1 N -0.0684(4) 0.1642(2) 0.16718(14) 0.0616(10) Uani 1 1 d U A .
N2 N 0.0602(3) -0.01137(18) 0.15231(13) 0.0522(9) Uani 1 1 d U A .
N3 N 0.2820(5) -0.0686(2) 0.03644(13) 0.0721(12) Uani 1 1 d U . .
N4 N 0.4410(4) -0.0269(3) 0.11034(16) 0.0725(12) Uani 1 1 d U . .
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'
Na Na 0.0362 0.0249 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 Mn N1 117.0(2) . . ?
C10 Mn N2 106.71(19) . . ?
C10A Mn N1 115.2(4) . . ?
C10A Mn N2 108.0(4) . . ?
N1 Mn N2 135.96(16) . . ?
C10 Na N2 85.83(13) . . ?
C10 Na N3 112.61(17) . . ?
C10 Na N4 118.44(17) . . ?
C10A Na N2 83.4(3) . . ?
C10A Na N3 124.2(3) . . ?
C10A Na N4 110.5(3) . . ?
N2 Na N3 133.00(16) . . ?
N2 Na N4 134.88(16) . . ?
N3 Na N4 75.14(17) . . ?
C2 C1 C6 102.5(7) . . ?
C2 C1 C7 110.8(6) . . ?
C2 C1 N1 114.4(6) . . ?
C6 C1 C7 107.1(8) . . ?
C6 C1 N1 104.0(6) . . ?
C7 C1 N1 116.5(7) . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
C1 C2 C3 110.1(7) . . ?
H2A C2 H2B 108.1 . . ?
H2A C2 C3 109.6 . . ?
H2B C2 C3 109.6 . . ?
C2 C3 H3A 110.0 . . ?
C2 C3 H3B 110.0 . . ?
C2 C3 C4 108.5(6) . . ?
H3A C3 H3B 108.4 . . ?
H3A C3 C4 110.0 . . ?
H3B C3 C4 110.0 . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
C3 C4 C5 113.2(5) . . ?
H4A C4 H4B 107.8 . . ?
H4A C4 C5 108.9 . . ?
H4B C4 C5 108.9 . . ?
C4 C5 C8 108.8(7) . . ?
C4 C5 C9 108.3(5) . . ?
C4 C5 N1 113.4(6) . . ?
C8 C5 C9 106.0(7) . . ?
C8 C5 N1 111.9(6) . . ?
C9 C5 N1 108.1(5) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Mn C10 Na 77.71(15) . . ?
Mn C10 C11 117.5(3) . . ?
Mn C10 C19 121.9(3) . . ?
Na C10 C11 92.4(3) . . ?
Na C10 C19 106.9(3) . . ?
C11 C10 C19 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
H11 C11 C12 120.0 . . ?
C11 C12 C17 120.0 . . ?
C11 C12 C13 123.0(6) . . ?
C17 C12 C13 117.0(6) . . ?
C12 C17 C18 120.0 . . ?
C12 C17 C16 116.8(6) . . ?
C18 C17 C16 123.2(6) . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
H18 C18 C19 120.0 . . ?
C10 C19 C18 120.0 . . ?
C10 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C12 C13 H13 118.2 . . ?
C12 C13 C14 123.6(11) . . ?
H13 C13 C14 118.2 . . ?
C13 C14 H14 119.0 . . ?
C13 C14 C15 122.0(12) . . ?
H14 C14 C15 119.0 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(11) . . ?
H15 C15 C16 119.9 . . ?
C17 C16 C15 120.3(10) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
Mn C10A Na 80.0(4) . . ?
Mn C10A C11A 119.8(9) . . ?
Mn C10A C19A 125.9(9) . . ?
Na C10A C11A 89.8(9) . . ?
Na C10A C19A 107.8(9) . . ?
C11A C10A C19A 113.8(11) . . ?
C10A C11A H11A 118.4 . . ?
C10A C11A C12A 123.2(13) . . ?
H11A C11A C12A 118.4 . . ?
C11A C12A C13A 123.2(14) . . ?
C11A C12A C17A 120.6(12) . . ?
C13A C12A C17A 116.1(12) . . ?
C12A C13A H13A 118.4 . . ?
C12A C13A C14A 123.3(16) . . ?
H13A C13A C14A 118.4 . . ?
C13A C14A H14A 117.8 . . ?
C13A C14A C15A 124.4(18) . . ?
H14A C14A C15A 117.8 . . ?
C14A C15A H15A 122.0 . . ?
C14A C15A C16A 116.0(16) . . ?
H15A C15A C16A 122.0 . . ?
C15A C16A H16A 118.9 . . ?
C15A C16A C17A 122.2(15) . . ?
H16A C16A C17A 118.9 . . ?
C12A C17A C16A 117.7(12) . . ?
C12A C17A C18A 119.9(12) . . ?
C16A C17A C18A 122.3(13) . . ?
C17A C18A H18A 120.3 . . ?
C17A C18A C19A 119.4(13) . . ?
H18A C18A C19A 120.3 . . ?
C10A C19A C18A 122.9(13) . . ?
C10A C19A H19A 118.5 . . ?
C18A C19A H19A 118.5 . . ?
C21 C20 C26 108.6(5) . . ?
C21 C20 C27 110.0(5) . . ?
C21 C20 N2 110.1(4) . . ?
C26 C20 C27 107.0(6) . . ?
C26 C20 N2 114.3(5) . . ?
C27 C20 N2 106.7(4) . . ?
C20 C21 H21A 108.8 . . ?
C20 C21 H21B 108.8 . . ?
C20 C21 C22 113.6(5) . . ?
H21A C21 H21B 107.7 . . ?
H21A C21 C22 108.8 . . ?
H21B C21 C22 108.8 . . ?
C21 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
C21 C22 C23 109.3(5) . . ?
H22A C22 H22B 108.3 . . ?
H22A C22 C23 109.8 . . ?
H22B C22 C23 109.8 . . ?
C22 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
C22 C23 C24 113.3(6) . . ?
H23A C23 H23B 107.7 . . ?
H23A C23 C24 108.9 . . ?
H23B C23 C24 108.9 . . ?
C23 C24 C25 107.6(6) . . ?
C23 C24 C28 108.4(5) . . ?
C23 C24 N2 110.8(4) . . ?
C25 C24 C28 107.7(6) . . ?
C25 C24 N2 106.9(4) . . ?
C28 C24 N2 115.1(6) . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29A C29 N3 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H29B C29 N3 109.5 . . ?
H29C C29 N3 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30A C30 N3 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H30B C30 N3 109.5 . . ?
H30C C30 N3 109.5 . . ?
H31A C31 H31B 106.4 . . ?
H31A C31 C32 106.3 . . ?
H31A C31 N3 106.3 . . ?
H31B C31 C32 106.3 . . ?
H31B C31 N3 106.3 . . ?
C32 C31 N3 124.2(6) . . ?
C31 C32 H32A 105.2 . . ?
C31 C32 H32B 105.2 . . ?
C31 C32 N4 128.5(7) . . ?
H32A C32 H32B 105.9 . . ?
H32A C32 N4 105.2 . . ?
H32B C32 N4 105.2 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33A C33 N4 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H33B C33 N4 109.5 . . ?
H33C C33 N4 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34A C34 N4 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H34B C34 N4 109.5 . . ?
H34C C34 N4 109.5 . . ?
Mn N1 C1 120.6(4) . . ?
Mn N1 C5 122.8(4) . . ?
C1 N1 C5 115.8(5) . . ?
Mn N2 Na 87.95(13) . . ?
Mn N2 C20 117.2(3) . . ?
Mn N2 C24 117.2(3) . . ?
Na N2 C20 105.8(3) . . ?
Na N2 C24 106.1(3) . . ?
C20 N2 C24 116.6(4) . . ?
Na N3 C29 105.7(4) . . ?
Na N3 C30 119.4(4) . . ?
Na N3 C31 104.4(4) . . ?
C29 N3 C30 109.3(7) . . ?
C29 N3 C31 107.8(6) . . ?
C30 N3 C31 109.6(6) . . ?
Na N4 C32 103.6(4) . . ?
Na N4 C33 113.0(5) . . ?
Na N4 C34 115.2(4) . . ?
C32 N4 C33 112.7(7) . . ?
C32 N4 C34 102.1(7) . . ?
C33 N4 C34 109.7(7) . . ?
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
Mn C10 2.295(4) . ?
Mn C10A 2.158(13) . ?
Mn N1 2.015(4) . ?
Mn N2 2.110(4) . ?
Na C10 2.735(6) . ?
Na C10A 2.731(14) . ?
Na N2 2.448(4) . ?
Na N3 2.498(4) . ?
Na N4 2.482(4) . ?
C1 C2 1.522(9) . ?
C1 C6 1.603(12) . ?
C1 C7 1.484(12) . ?
C1 N1 1.446(7) . ?
C2 H2A 0.990 . ?
C2 H2B 0.990 . ?
C2 C3 1.503(11) . ?
C3 H3A 0.990 . ?
C3 H3B 0.990 . ?
C3 C4 1.496(10) . ?
C4 H4A 0.990 . ?
C4 H4B 0.990 . ?
C4 C5 1.530(9) . ?
C5 C8 1.588(11) . ?
C5 C9 1.510(8) . ?
C5 N1 1.439(7) . ?
C6 H6A 0.980 . ?
C6 H6B 0.980 . ?
C6 H6C 0.980 . ?
C7 H7A 0.980 . ?
C7 H7B 0.980 . ?
C7 H7C 0.980 . ?
C8 H8A 0.980 . ?
C8 H8B 0.980 . ?
C8 H8C 0.980 . ?
C9 H9A 0.980 . ?
C9 H9B 0.980 . ?
C9 H9C 0.980 . ?
C10 C11 1.390 . ?
C10 C19 1.390 . ?
C11 H11 0.950 . ?
C11 C12 1.390 . ?
C12 C17 1.390 . ?
C12 C13 1.418(11) . ?
C17 C18 1.390 . ?
C17 C16 1.509(11) . ?
C18 H18 0.950 . ?
C18 C19 1.390 . ?
C19 H19 0.950 . ?
C13 H13 0.950 . ?
C13 C14 1.316(12) . ?
C14 H14 0.950 . ?
C14 C15 1.344(14) . ?
C15 H15 0.950 . ?
C15 C16 1.339(13) . ?
C16 H16 0.950 . ?
C10A C11A 1.414(14) . ?
C10A C19A 1.456(14) . ?
C11A H11A 0.950 . ?
C11A C12A 1.379(14) . ?
C12A C13A 1.406(16) . ?
C12A C17A 1.368(15) . ?
C13A H13A 0.950 . ?
C13A C14A 1.309(17) . ?
C14A H14A 0.950 . ?
C14A C15A 1.347(18) . ?
C15A H15A 0.950 . ?
C15A C16A 1.346(17) . ?
C16A H16A 0.950 . ?
C16A C17A 1.490(17) . ?
C17A C18A 1.410(15) . ?
C18A H18A 0.950 . ?
C18A C19A 1.367(14) . ?
C19A H19A 0.950 . ?
C20 C21 1.542(7) . ?
C20 C26 1.547(8) . ?
C20 C27 1.523(9) . ?
C20 N2 1.481(7) . ?
C21 H21A 0.990 . ?
C21 H21B 0.990 . ?
C21 C22 1.497(9) . ?
C22 H22A 0.990 . ?
C22 H22B 0.990 . ?
C22 C23 1.503(10) . ?
C23 H23A 0.990 . ?
C23 H23B 0.990 . ?
C23 C24 1.534(8) . ?
C24 C25 1.530(10) . ?
C24 C28 1.554(9) . ?
C24 N2 1.474(7) . ?
C26 H26A 0.980 . ?
C26 H26B 0.980 . ?
C26 H26C 0.980 . ?
C25 H25A 0.980 . ?
C25 H25B 0.980 . ?
C25 H25C 0.980 . ?
C27 H27A 0.980 . ?
C27 H27B 0.980 . ?
C27 H27C 0.980 . ?
C28 H28A 0.980 . ?
C28 H28B 0.980 . ?
C28 H28C 0.980 . ?
C29 H29A 0.980 . ?
C29 H29B 0.980 . ?
C29 H29C 0.980 . ?
C29 N3 1.487(9) . ?
C30 H30A 0.980 . ?
C30 H30B 0.980 . ?
C30 H30C 0.980 . ?
C30 N3 1.426(8) . ?
C31 H31A 0.990 . ?
C31 H31B 0.990 . ?
C31 C32 1.264(10) . ?
C31 N3 1.449(8) . ?
C32 H32A 0.990 . ?
C32 H32B 0.990 . ?
C32 N4 1.460(9) . ?
C33 H33A 0.980 . ?
C33 H33B 0.980 . ?
C33 H33C 0.980 . ?
C33 N4 1.359(10) . ?
C34 H34A 0.980 . ?
C34 H34B 0.980 . ?
C34 H34C 0.980 . ?
C34 N4 1.438(9) . ?
