#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/37/2223750.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_2223750
loop_
_publ_author_name
'Wang, Ting-Ting'
'Xie, Ji-Min'
_publ_section_title
;Tetraethylammonium hexacyanidoferrate(III)
 bis(diaqua{6,6'-dimethoxy-2,2'-[o-phenylenebis(nitrilomethylidyne)]diphenolato}manganese(III))--methanol--ethanol
 (1/2/2)
;
_journal_coeditor_code           GK2224
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1387
_journal_page_last               m1388
_journal_paper_doi               10.1107/S1600536809037490
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'(C8 H20 N) [Mn (C22 H18 N2 O4) (H2 O)2] [Fe (C N)6], 2CH4 O, 2C2 H6 O'
_chemical_formula_moiety
'C8 H20 N +, 2(C22 H22 Mn N2 O6 +), C6 Fe N6 3-, 2(C2 H6 O), 2(C H4 O)'
_chemical_formula_sum            'C64 H84 Fe Mn2 N11 O16'
_chemical_formula_weight         1429.15
_chemical_name_systematic
;
Tetraethylammonium hexacyanidoferrate(III) bis(diaqua{6,6'-dimethoxy-2,2'-
[o-phenylenebis(nitrilomethylidyne)]diphenolato}manganese(III))--
methanol--ethanol (1/2/2)
;
_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                 98.077(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.83(2)
_cell_length_b                   12.467(11)
_cell_length_c                   22.915(19)
_cell_measurement_reflns_used    6244
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.495
_cell_measurement_theta_min      2.266
_cell_volume                     7023(10)
_computing_cell_refinement       'CrystalClear (Rigaku, 2002)'
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 2002)'
_computing_molecular_graphics
'DIAMOND (Brandenburg & Putz, 2006) and SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_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  0.0772
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29161
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2996
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.608
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         8077
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0483
_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)+(0.05P)²+6P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1285
_reflns_number_gt                4987
_reflns_number_total             8077
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gk2224.cif
_cod_data_source_block           I
_cod_original_cell_volume        7024(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2223750
_cod_database_fobs_code          2223750
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 0.225696(15) 0.19335(4) 0.900599(18) 0.02057(13) Uani d . 1 . .
N N4 0.19214(9) 0.2894(2) 0.83582(10) 0.0222(6) Uani d . 1 . .
N N5 0.28072(8) 0.17122(19) 0.84607(10) 0.0200(5) Uani d . 1 . .
O O1 0.17142(7) 0.22371(17) 0.94799(8) 0.0257(5) Uani d . 1 . .
O O1W 0.27767(7) 0.33754(17) 0.93263(9) 0.0270(5) Uani d . 1 . .
H H1C 0.3072 0.3103 0.9495 0.041 Uiso d R 1 . .
H H1D 0.2583 0.3811 0.9492 0.041 Uiso d R 1 . .
O O2 0.26287(7) 0.10405(17) 0.95897(8) 0.0242(5) Uani d . 1 . .
O O2W 0.17979(9) 0.05630(19) 0.85739(10) 0.0389(6) Uani d . 1 . .
H H2C 0.1806 0.0453 0.8209 0.058 Uiso d R 1 . .
H H2D 0.1710 0.0078 0.8803 0.058 Uiso d R 1 . .
O O3 0.10898(8) 0.23257(19) 1.02928(9) 0.0335(6) Uani d . 1 . .
O O4 0.29094(8) -0.02186(18) 1.04843(9) 0.0334(6) Uani d . 1 . .
C C1 0.12920(10) 0.2894(2) 0.93726(13) 0.0237(7) Uani d . 1 . .
C C2 0.09377(11) 0.2957(3) 0.98106(13) 0.0281(7) Uani d . 1 . .
C C3 0.04880(12) 0.3622(3) 0.97292(15) 0.0364(8) Uani d . 1 . .
H H3A 0.0254 0.3644 1.0012 0.044 Uiso calc R 1 . .
C C4 0.03832(12) 0.4260(3) 0.92262(15) 0.0397(9) Uani d . 1 . .
H H4A 0.0083 0.4714 0.9180 0.048 Uiso calc R 1 . .
C C5 0.07180(12) 0.4224(3) 0.87996(15) 0.0352(8) Uani d . 1 . .
H H5A 0.0647 0.4660 0.8468 0.042 Uiso calc R 1 . .
C C6 0.11749(11) 0.3522(3) 0.88629(13) 0.0258(7) Uani d . 1 . .
C C7 0.14969(11) 0.3500(3) 0.83889(13) 0.0262(7) Uani d . 1 . .
H H7A 0.1394 0.3962 0.8074 0.031 Uiso calc R 1 . .
C C8 0.22164(11) 0.2927(2) 0.78637(12) 0.0222(6) Uani d . 1 . .
C C9 0.20642(12) 0.3505(3) 0.73467(13) 0.0302(7) Uani d . 1 . .
H H9A 0.1743 0.3899 0.7297 0.036 Uiso calc R 1 . .
C C10 0.23945(13) 0.3492(3) 0.69047(14) 0.0337(8) Uani d . 1 . .
H H10A 0.2288 0.3864 0.6556 0.040 Uiso calc R 1 . .
C C11 0.28830(12) 0.2927(3) 0.69809(13) 0.0293(7) Uani d . 1 . .
H H11A 0.3109 0.2948 0.6690 0.035 Uiso calc R 1 . .
C C12 0.30333(11) 0.2338(3) 0.74860(13) 0.0254(7) Uani d . 1 . .
H H12A 0.3357 0.1953 0.7532 0.030 Uiso calc R 1 . .
C C13 0.26995(10) 0.2317(2) 0.79300(12) 0.0210(6) Uani d . 1 . .
C C14 0.32186(10) 0.1053(2) 0.85617(12) 0.0231(7) Uani d . 1 . .
H H14A 0.3447 0.1006 0.8274 0.028 Uiso calc R 1 . .
C C15 0.33504(11) 0.0397(2) 0.90729(13) 0.0235(7) Uani d . 1 . .
C C16 0.37990(11) -0.0311(3) 0.90782(14) 0.0312(8) Uani d . 1 . .
H H16A 0.3998 -0.0313 0.8763 0.037 Uiso calc R 1 . .
C C17 0.39398(12) -0.0988(3) 0.95406(15) 0.0370(9) Uani d . 1 . .
H H17A 0.4230 -0.1459 0.9536 0.044 Uiso calc R 1 . .
C C18 0.36498(12) -0.0981(3) 1.00261(15) 0.0342(8) Uani d . 1 . .
H H18A 0.3752 -0.1438 1.0343 0.041 Uiso calc R 1 . .
C C19 0.32150(11) -0.0299(3) 1.00317(13) 0.0256(7) Uani d . 1 . .
C C20 0.30518(10) 0.0404(2) 0.95564(12) 0.0208(6) Uani d . 1 . .
C C21 0.07320(14) 0.2277(3) 1.07371(16) 0.0481(10) Uani d . 1 . .
H H21A 0.0886 0.1812 1.1051 0.072 Uiso calc R 1 . .
H H21B 0.0384 0.2003 1.0565 0.072 Uiso calc R 1 . .
H H21C 0.0688 0.2983 1.0891 0.072 Uiso calc R 1 . .
C C22 0.30130(15) -0.0992(3) 1.09498(16) 0.0485(10) Uani d . 1 . .
H H22A 0.2775 -0.0860 1.1238 0.073 Uiso calc R 1 . .
H H22B 0.3384 -0.0933 1.1132 0.073 Uiso calc R 1 . .
H H22C 0.2949 -0.1700 1.0791 0.073 Uiso calc R 1 . .
Fe Fe1 0.5000 0.20032(5) 0.7500 0.02048(15) Uani d S 1 . .
N N1 0.41520(11) 0.0258(2) 0.76940(13) 0.0398(7) Uani d . 1 . .
N N2 0.41795(11) 0.3708(2) 0.78020(13) 0.0413(8) Uani d . 1 . .
N N3 0.55820(12) 0.2277(3) 0.87850(13) 0.0478(8) Uani d . 1 . .
C C23 0.44759(11) 0.0900(3) 0.76426(13) 0.0268(7) Uani d . 1 . .
C C24 0.44855(11) 0.3079(3) 0.76920(14) 0.0270(7) Uani d . 1 . .
C C25 0.53541(12) 0.2119(3) 0.83165(15) 0.0312(8) Uani d . 1 . .
O O5 0.64242(12) 0.3872(2) 0.91758(12) 0.0636(8) Uani d D 1 . .
H H5B 0.6144 0.3442 0.9107 0.076 Uiso d R 1 A .
C C26A 0.6553(5) 0.3967(12) 0.9782(6) 0.068(3) Uani d P 0.50 A 1
H H26A 0.6842 0.4482 0.9890 0.082 Uiso calc PR 0.50 A 1
H H26B 0.6655 0.3282 0.9966 0.082 Uiso calc PR 0.50 A 1
C C27 0.5956(4) 0.4407(8) 0.9956(3) 0.100(4) Uani d PU 0.50 A 1
H H27A 0.5987 0.4517 1.0374 0.120 Uiso calc PR 0.50 A 1
H H27B 0.5678 0.3884 0.9837 0.120 Uiso calc PR 0.50 A 1
H H27C 0.5862 0.5072 0.9756 0.120 Uiso calc PR 0.50 A 1
C C26B 0.6324(4) 0.4138(8) 0.9832(3) 0.068(3) Uani d PRD 0.50 A 2
H H26C 0.5954 0.4365 0.9830 0.102 Uiso calc PR 0.50 A 2
H H26D 0.6565 0.4700 0.9990 0.102 Uiso calc PR 0.50 A 2
H H26E 0.6391 0.3508 1.0072 0.102 Uiso calc PR 0.50 A 2
O O6 0.34304(10) 0.5328(2) 0.76054(11) 0.0492(7) Uani d . 1 . .
H H6B 0.3679 0.4840 0.7643 0.059 Uiso d R 1 B .
C C28A 0.3171(8) 0.5434(18) 0.8071(9) 0.066(7) Uani d P 0.50 B 1
H H28A 0.2866 0.5912 0.7960 0.080 Uiso d PR 0.50 B 1
H H28B 0.3028 0.4723 0.8128 0.080 Uiso d PR 0.50 B 1
C C29 0.3422(5) 0.5759(10) 0.8626(4) 0.101(4) Uani d P 0.50 B 1
H H29A 0.3162 0.5749 0.8899 0.152 Uiso calc PR 0.50 B 1
H H29B 0.3562 0.6473 0.8601 0.152 Uiso calc PR 0.50 B 1
H H29C 0.3716 0.5279 0.8761 0.152 Uiso calc PR 0.50 B 1
C C28B 0.3076(8) 0.5330(15) 0.8069(7) 0.035(4) Uani d P 0.50 B 2
H H28C 0.2822 0.4746 0.8005 0.053 Uiso calc PR 0.50 B 2
H H28D 0.2880 0.5996 0.8057 0.053 Uiso calc PR 0.50 B 2
H H28E 0.3293 0.5251 0.8447 0.053 Uiso calc PR 0.50 B 2
N N6 -0.0021(11) 0.1619(5) 0.7622(8) 0.047(4) Uani d P 0.50 . .
C C30 -0.0566(3) 0.1690(8) 0.7791(5) 0.083(3) Uani d P 0.50 . .
H H30A -0.0815 0.1909 0.7452 0.100 Uiso d PR 0.50 . .
H H30B -0.0673 0.0985 0.7899 0.100 Uiso d PR 0.50 . .
C C31 -0.0630(7) 0.2493(14) 0.8296(6) 0.080(4) Uani d P 0.50 . .
H H31A -0.0999 0.2483 0.8377 0.120 Uiso d PR 0.50 . .
H H31B -0.0390 0.2287 0.8644 0.120 Uiso d PR 0.50 . .
H H31C -0.0539 0.3203 0.8181 0.120 Uiso d PR 0.50 . .
C C32 0.0420(3) 0.1427(8) 0.8130(5) 0.065(3) Uani d P 0.50 . .
H H32A 0.0762 0.1328 0.7987 0.078 Uiso d PR 0.50 . .
H H32B 0.0452 0.2058 0.8372 0.078 Uiso d PR 0.50 . .
C C33 0.0319(11) 0.0444(18) 0.8536(11) 0.086(6) Uani d P 0.50 . .
H H33A 0.0615 0.0390 0.8853 0.129 Uiso d PR 0.50 . .
H H33B 0.0299 -0.0201 0.8305 0.129 Uiso d PR 0.50 . .
H H33C -0.0015 0.0539 0.8695 0.129 Uiso d PR 0.50 . .
C C34 0.0129(4) 0.2695(7) 0.7327(7) 0.087(5) Uani d P 0.50 . .
H H34A -0.0177 0.2925 0.7053 0.104 Uiso d PR 0.50 . .
H H34B 0.0189 0.3224 0.7634 0.104 Uiso d PR 0.50 . .
C C35 0.0620(6) 0.2682(14) 0.7047(6) 0.076(4) Uani d P 0.50 . .
H H35A 0.0679 0.3380 0.6891 0.114 Uiso d PR 0.50 . .
H H35B 0.0562 0.2172 0.6730 0.114 Uiso d PR 0.50 . .
H H35C 0.0933 0.2475 0.7318 0.114 Uiso d PR 0.50 . .
C C36 0.0001(3) 0.0690(7) 0.7169(4) 0.063(3) Uani d P 0.50 . .
H H36A 0.0370 0.0639 0.7090 0.075 Uiso d PR 0.50 . .
H H36B -0.0080 0.0032 0.7356 0.075 Uiso d PR 0.50 . .
C C37 -0.0355(8) 0.0791(14) 0.6618(8) 0.072(5) Uani d P 0.50 . .
H H37A -0.0299 0.0175 0.6382 0.107 Uiso d PR 0.50 . .
H H37B -0.0271 0.1430 0.6416 0.107 Uiso d PR 0.50 . .
H H37C -0.0728 0.0814 0.6686 0.107 Uiso d PR 0.50 . .
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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
_geom_angle_publ_flag
O2 Mn1 O1 . . 91.62(10) n
O2 Mn1 N5 . . 93.02(10) n
O1 Mn1 N5 . . 175.24(9) n
O2 Mn1 N4 . . 175.15(8) n
O1 Mn1 N4 . . 92.89(10) n
N5 Mn1 N4 . . 82.44(10) n
O2 Mn1 O2W . . 91.82(11) n
O1 Mn1 O2W . . 92.74(10) n
N5 Mn1 O2W . . 88.17(10) n
N4 Mn1 O2W . . 89.75(11) n
O2 Mn1 O1W . . 92.23(10) n
O1 Mn1 O1W . . 94.28(9) n
N5 Mn1 O1W . . 84.49(9) n
N4 Mn1 O1W . . 85.66(10) n
O2W Mn1 O1W . . 171.79(8) n
C7 N4 C8 . . 122.1(3) ?
C7 N4 Mn1 . . 124.2(2) ?
C8 N4 Mn1 . . 113.49(18) ?
C14 N5 C13 . . 122.2(2) ?
C14 N5 Mn1 . . 124.3(2) ?
C13 N5 Mn1 . . 113.47(17) ?
C1 O1 Mn1 . . 128.92(19) ?
Mn1 O1W H1C . . 104.2 ?
Mn1 O1W H1D . . 108.6 ?
H1C O1W H1D . . 123.9 ?
C20 O2 Mn1 . . 128.80(18) ?
Mn1 O2W H2C . . 118.9 ?
Mn1 O2W H2D . . 115.8 ?
H2C O2W H2D . . 122.5 ?
C2 O3 C21 . . 117.9(2) ?
C19 O4 C22 . . 116.9(2) ?
O1 C1 C6 . . 124.4(2) ?
O1 C1 C2 . . 116.9(3) ?
C6 C1 C2 . . 118.7(3) ?
O3 C2 C3 . . 125.5(3) ?
O3 C2 C1 . . 114.2(3) ?
C3 C2 C1 . . 120.3(3) ?
C2 C3 C4 . . 120.5(3) ?
C2 C3 H3A . . 119.8 ?
C4 C3 H3A . . 119.8 ?
C5 C4 C3 . . 120.6(3) ?
C5 C4 H4A . . 119.7 ?
C3 C4 H4A . . 119.7 ?
C4 C5 C6 . . 120.1(3) ?
C4 C5 H5A . . 119.9 ?
C6 C5 H5A . . 119.9 ?
C1 C6 C5 . . 119.8(3) ?
C1 C6 C7 . . 123.2(3) ?
C5 C6 C7 . . 117.0(3) ?
N4 C7 C6 . . 126.2(3) ?
N4 C7 H7A . . 116.9 ?
C6 C7 H7A . . 116.9 ?
C9 C8 C13 . . 119.7(2) ?
C9 C8 N4 . . 125.4(3) ?
C13 C8 N4 . . 114.9(2) ?
C10 C9 C8 . . 119.8(3) ?
C10 C9 H9A . . 120.1 ?
C8 C9 H9A . . 120.1 ?
C9 C10 C11 . . 120.5(3) ?
C9 C10 H10A . . 119.8 ?
C11 C10 H10A . . 119.8 ?
C12 C11 C10 . . 120.2(3) ?
C12 C11 H11A . . 119.9 ?
C10 C11 H11A . . 119.9 ?
C11 C12 C13 . . 120.2(3) ?
C11 C12 H12A . . 119.9 ?
C13 C12 H12A . . 119.9 ?
C12 C13 C8 . . 119.6(3) ?
C12 C13 N5 . . 124.8(3) ?
C8 C13 N5 . . 115.6(2) ?
N5 C14 C15 . . 126.1(2) ?
N5 C14 H14A . . 117.0 ?
C15 C14 H14A . . 117.0 ?
C20 C15 C16 . . 119.5(3) ?
C20 C15 C14 . . 123.6(3) ?
C16 C15 C14 . . 116.9(3) ?
C17 C16 C15 . . 120.5(3) ?
C17 C16 H16A . . 119.8 ?
C15 C16 H16A . . 119.8 ?
C16 C17 C18 . . 120.5(3) ?
C16 C17 H17A . . 119.8 ?
C18 C17 H17A . . 119.8 ?
C19 C18 C17 . . 120.0(3) ?
C19 C18 H18A . . 120.0 ?
C17 C18 H18A . . 120.0 ?
O4 C19 C18 . . 124.8(3) ?
O4 C19 C20 . . 114.1(2) ?
C18 C19 C20 . . 121.1(3) ?
O2 C20 C19 . . 118.0(2) ?
O2 C20 C15 . . 123.6(3) ?
C19 C20 C15 . . 118.3(3) ?
O3 C21 H21A . . 109.5 ?
O3 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
O3 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
O4 C22 H22A . . 109.5 ?
O4 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
O4 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C24 Fe1 C24 2_656 . 92.78(19) ?
C24 Fe1 C23 2_656 2_656 88.50(14) ?
C24 Fe1 C23 . 2_656 176.55(13) ?
C24 Fe1 C23 2_656 . 176.55(13) ?
C24 Fe1 C23 . . 88.50(14) ?
C23 Fe1 C23 2_656 . 90.40(19) ?
C24 Fe1 C25 2_656 . 86.79(14) ?
C24 Fe1 C25 . . 87.36(13) ?
C23 Fe1 C25 2_656 . 89.52(13) ?
C23 Fe1 C25 . . 96.47(13) ?
C24 Fe1 C25 2_656 2_656 87.36(13) ?
C24 Fe1 C25 . 2_656 86.79(14) ?
C23 Fe1 C25 2_656 2_656 96.47(13) ?
C23 Fe1 C25 . 2_656 89.52(13) ?
C25 Fe1 C25 . 2_656 171.5(2) ?
N1 C23 Fe1 . . 176.0(3) ?
N2 C24 Fe1 . . 179.4(3) ?
N3 C25 Fe1 . . 173.8(3) ?
C26A O5 H5B . . 107.4 ?
C26B O5 H5B . . 94.1 ?
O5 C26A C27 . . 100.3(10) ?
O5 C26A H26A . . 111.7 ?
C27 C26A H26A . . 111.7 ?
O5 C26A H26B . . 111.7 ?
C27 C26A H26B . . 111.7 ?
H26A C26A H26B . . 109.5 ?
C26A C27 H27A . . 109.5 ?
C26A C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C26A C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
O5 C26B H26C . . 109.5 ?
O5 C26B H26D . . 109.5 ?
H26C C26B H26D . . 109.5 ?
O5 C26B H26E . . 109.5 ?
H26C C26B H26E . . 109.5 ?
H26D C26B H26E . . 109.5 ?
C28A O6 H6B . . 114.3 ?
C28B O6 H6B . . 115.0 ?
O6 C28A C29 . . 123.8(17) ?
O6 C28A H28A . . 107.4 ?
C29 C28A H28A . . 107.1 ?
O6 C28A H28B . . 104.2 ?
C29 C28A H28B . . 105.6 ?
H28A C28A H28B . . 107.9 ?
C28A C29 H29A . . 109.5 ?
C28A C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C28A C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
O6 C28B H28C . . 109.5 ?
O6 C28B H28D . . 109.5 ?
H28C C28B H28D . . 109.5 ?
O6 C28B H28E . . 109.5 ?
H28C C28B H28E . . 109.5 ?
H28D C28B H28E . . 109.5 ?
C30 N6 C32 . . 114.0(11) ?
C30 N6 C36 . . 109.9(16) ?
C32 N6 C36 . . 107.9(12) ?
C30 N6 C34 . . 110.3(12) ?
C32 N6 C34 . . 106.2(15) ?
C36 N6 C34 . . 108.4(10) ?
N6 C30 C31 . . 115.5(11) ?
N6 C30 H30A . . 108.5 ?
C31 C30 H30A . . 107.3 ?
N6 C30 H30B . . 108.1 ?
C31 C30 H30B . . 109.6 ?
H30A C30 H30B . . 107.5 ?
C30 C31 H31A . . 109.6 ?
C30 C31 H31B . . 109.3 ?
H31A C31 H31B . . 109.5 ?
C30 C31 H31C . . 109.6 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
N6 C32 C33 . . 115.0(14) ?
N6 C32 H32A . . 109.9 ?
C33 C32 H32A . . 108.8 ?
N6 C32 H32B . . 108.0 ?
C33 C32 H32B . . 107.5 ?
H32A C32 H32B . . 107.3 ?
C32 C33 H33A . . 109.4 ?
C32 C33 H33B . . 108.8 ?
H33A C33 H33B . . 109.5 ?
C32 C33 H33C . . 110.2 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C35 C34 N6 . . 116.3(11) ?
C35 C34 H34A . . 110.6 ?
N6 C34 H34A . . 108.8 ?
C35 C34 H34B . . 106.2 ?
N6 C34 H34B . . 107.1 ?
H34A C34 H34B . . 107.5 ?
C34 C35 H35A . . 109.5 ?
C34 C35 H35B . . 107.2 ?
H35A C35 H35B . . 109.5 ?
C34 C35 H35C . . 111.7 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
C37 C36 N6 . . 116.3(13) ?
C37 C36 H36A . . 108.9 ?
N6 C36 H36A . . 107.4 ?
C37 C36 H36B . . 108.9 ?
N6 C36 H36B . . 107.9 ?
H36A C36 H36B . . 107.2 ?
C36 C37 H37A . . 107.7 ?
C36 C37 H37B . . 110.3 ?
H37A C37 H37B . . 109.5 ?
C36 C37 H37C . . 110.4 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
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
Mn1 O2 . 1.880(2) y
Mn1 O1 . 1.884(2) y
Mn1 N5 . 1.996(2) y
Mn1 N4 . 1.996(3) y
Mn1 O2W . 2.210(3) y
Mn1 O1W . 2.274(2) y
N4 C7 . 1.307(4) ?
N4 C8 . 1.434(3) ?
N5 C14 . 1.306(4) ?
N5 C13 . 1.424(4) ?
O1 C1 . 1.326(3) ?
O1W H1C . 0.8500 ?
O1W H1D . 0.8500 ?
O2 C20 . 1.328(3) ?
O2W H2C . 0.8501 ?
O2W H2D . 0.8499 ?
O3 C2 . 1.366(4) ?
O3 C21 . 1.444(3) ?
O4 C19 . 1.372(3) ?
O4 C22 . 1.434(4) ?
C1 C6 . 1.402(4) ?
C1 C2 . 1.427(4) ?
C2 C3 . 1.382(4) ?
C3 C4 . 1.395(5) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.370(4) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.425(4) ?
C5 H5A . 0.9300 ?
C6 C7 . 1.437(4) ?
C7 H7A . 0.9300 ?
C8 C9 . 1.393(4) ?
C8 C13 . 1.410(4) ?
C9 C10 . 1.390(4) ?
C9 H9A . 0.9300 ?
C10 C11 . 1.392(4) ?
C10 H10A . 0.9300 ?
C11 C12 . 1.378(4) ?
C11 H11A . 0.9300 ?
C12 C13 . 1.400(4) ?
C12 H12A . 0.9300 ?
C14 C15 . 1.428(4) ?
C14 H14A . 0.9300 ?
C15 C20 . 1.417(4) ?
C15 C16 . 1.420(4) ?
C16 C17 . 1.361(4) ?
C16 H16A . 0.9300 ?
C17 C18 . 1.408(4) ?
C17 H17A . 0.9300 ?
C18 C19 . 1.376(4) ?
C18 H18A . 0.9300 ?
C19 C20 . 1.412(4) ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C22 H22A . 0.9600 ?
C22 H22B . 0.9600 ?
C22 H22C . 0.9600 ?
Fe1 C24 2_656 1.945(3) ?
Fe1 C24 . 1.945(3) y
Fe1 C23 2_656 1.953(3) ?
Fe1 C23 . 1.953(3) y
Fe1 C25 . 1.958(4) y
Fe1 C25 2_656 1.958(4) ?
N1 C23 . 1.152(4) ?
N2 C24 . 1.145(4) ?
N3 C25 . 1.158(4) ?
O5 C26A . 1.386(13) ?
O5 C26B . 1.594(7) ?
O5 H5B . 0.8747 ?
C26A C27 . 1.679(13) ?
C26A H26A . 0.9700 ?
C26A H26B . 0.9700 ?
C27 H27A . 0.9600 ?
C27 H27B . 0.9600 ?
C27 H27C . 0.9600 ?
C26B H26C . 0.9600 ?
C26B H26D . 0.9600 ?
C26B H26E . 0.9600 ?
O6 C28A . 1.33(2) ?
O6 C28B . 1.472(16) ?
O6 H6B . 0.8619 ?
C28A C29 . 1.40(2) ?
C28A H28A . 0.9700 ?
C28A H28B . 0.9700 ?
C29 H29A . 0.9600 ?
C29 H29B . 0.9600 ?
C29 H29C . 0.9600 ?
C28B H28C . 0.9600 ?
C28B H28D . 0.9600 ?
C28B H28E . 0.9600 ?
N6 N6 2_556 0.58(3) ?
N6 C36 2_556 1.252(11) ?
N6 C34 2_556 1.377(11) ?
N6 C30 . 1.46(2) ?
N6 C32 . 1.50(3) ?
N6 C36 . 1.561(15) ?
N6 C34 . 1.571(12) ?
C30 C31 . 1.556(18) ?
C30 H30A . 0.9600 ?
C30 H30B . 0.9600 ?
C31 H31A . 0.9600 ?
C31 H31B . 0.9600 ?
C31 H31C . 0.9599 ?
C32 C33 . 1.581(14) ?
C32 H32A . 0.9598 ?
C32 H32B . 0.9600 ?
C33 H33A . 0.9600 ?
C33 H33B . 0.9601 ?
C33 H33C . 0.9598 ?
C34 C35 . 1.455(16) ?
C34 H34A . 0.9598 ?
C34 H34B . 0.9600 ?
C35 H35A . 0.9601 ?
C35 H35B . 0.9600 ?
C35 H35C . 0.9600 ?
C36 C37 . 1.44(2) ?
C36 H36A . 0.9602 ?
C36 H36B . 0.9599 ?
C37 H37A . 0.9601 ?
C37 H37B . 0.9600 ?
C37 H37C . 0.9599 ?
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
O1W H1C O3 7_557 0.85 2.14 2.959(4) 162
O1W H1C O1 7_557 0.85 2.37 2.948(3) 125
O1W H1D O4 7_557 0.85 2.14 2.929(3) 153
O1W H1D O2 7_557 0.85 2.25 2.901(3) 134
O2W H2C O6 4_546 0.85 1.88 2.698(4) 160
O2W H2D O5 3_445 0.85 1.91 2.751(4) 168
O5 H5B N3 . 0.87 2.08 2.934(5) 166
O6 H6B N2 . 0.86 1.88 2.739(4) 173
