#------------------------------------------------------------------------------
#$Date: 2018-08-21 13:35:45 +0300 (Tue, 21 Aug 2018) $
#$Revision: 210018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/23/4302383.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_4302383
loop_
_publ_author_name
'Zhang, Daopeng'
'Wang, Hailong'
'Chen, Yuting'
'Ni, Zhong-Hai'
'Tian, Laijin'
'Jiang, Jianzhuang'
_publ_section_title
;
 Rational Design and Assembly of a New Series of Cyanide-Bridged
 FeIII--MnII One-Dimensional Single Chain Complexes:
 Synthesis, Crystal Structures, and Magnetic Properties
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5488
_journal_page_last               5496
_journal_paper_doi               10.1021/ic900483z
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C35 H34 Cl Fe Mn N9 O8.5'
_chemical_formula_weight         862.95
_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                 126.656(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.416(3)
_cell_length_b                   19.276(3)
_cell_length_c                   19.361(3)
_cell_measurement_reflns_used    6316
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.76
_cell_measurement_theta_min      2.32
_cell_volume                     7609.4(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18258
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_T_max  0.8555
_exptl_absorpt_correction_T_min  0.8160
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3544
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.986
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         6674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0549
_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)+(0.0936P)²+23.7044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1788
_reflns_number_gt                4921
_reflns_number_total             6674
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4338604
_cod_data_source_file            ic900483z_si_002_3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        7609.6(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C35 H34 Cl Fe Mn N9 O8.50'
_cod_database_code               4302383
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_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 0.23521(3) 0.31254(3) 0.68334(4) 0.0452(2) Uani 1 1 d . . .
Fe1 Fe 0.18260(3) 0.57108(3) 0.69352(4) 0.03759(19) Uani 1 1 d . . .
Cl1 Cl 0.07680(8) 0.97913(16) 0.93328(11) 0.1122(8) Uani 1 1 d . . .
O1 O 0.21962(16) 0.63558(18) 0.5298(2) 0.0588(9) Uani 1 1 d . . .
O2 O 0.00572(18) 0.5817(3) 0.6411(3) 0.0858(13) Uani 1 1 d . . .
O3 O 0.32876(18) 0.3654(2) 0.7179(3) 0.0736(11) Uani 1 1 d . . .
O4 O 0.2274(2) 0.3159(2) 0.5601(3) 0.0788(11) Uani 1 1 d . . .
O5 O 0.0730(11) 1.0438(11) 0.9179(18) 0.458(16) Uani 1 1 d . . .
O6 O 0.0497(6) 0.9871(10) 0.9703(8) 0.313(9) Uani 1 1 d . . .
O7 O 0.1366(4) 0.9593(12) 0.9788(7) 0.451(16) Uani 1 1 d . . .
O8 O 0.0394(5) 0.9603(9) 0.8575(6) 0.310(9) Uani 1 1 d . . .
O9 O 0.0000 0.2672(13) 0.2500 0.362(13) Uani 1 2 d S . .
H9A H 0.0353 0.2812 0.2615 0.435 Uiso 0.50 1 d PR . .
H9B H 0.0000 0.2246 0.2500 0.435 Uiso 1 2 d SR . .
N1 N 0.19257(19) 0.4176(2) 0.6545(3) 0.0532(10) Uani 1 1 d . . .
N2 N 0.2876(2) 0.2125(2) 0.7153(3) 0.0629(11) Uani 1 1 d . . .
N3 N 0.16804(16) 0.60469(17) 0.5914(2) 0.0407(8) Uani 1 1 d . . .
N4 N 0.09099(17) 0.57746(17) 0.6292(2) 0.0430(8) Uani 1 1 d . . .
N5 N 0.27644(17) 0.57365(17) 0.7359(2) 0.0429(8) Uani 1 1 d . . .
N6 N 0.17401(17) 0.53619(18) 0.7829(2) 0.0444(8) Uani 1 1 d . . .
N7 N 0.18469(18) 0.27771(18) 0.7389(2) 0.0471(9) Uani 1 1 d . . .
N8 N 0.30048(19) 0.3338(2) 0.8261(3) 0.0534(9) Uani 1 1 d . . .
N9 N 0.1368(2) 0.2681(2) 0.5786(3) 0.0611(11) Uani 1 1 d . . .
C1 C 0.18569(19) 0.4742(2) 0.6656(3) 0.0413(9) Uani 1 1 d . . .
C2 C 0.1996(2) 0.6613(2) 0.7495(3) 0.0463(10) Uani 1 1 d . . .
C3 C 0.1016(2) 0.6115(2) 0.5213(3) 0.0445(10) Uani 1 1 d . . .
C4 C 0.0583(2) 0.5950(2) 0.5421(3) 0.0432(10) Uani 1 1 d . . .
C5 C -0.0088(2) 0.5924(2) 0.4779(3) 0.0527(11) Uani 1 1 d . . .
H3 H -0.0374 0.5811 0.4911 0.063 Uiso 1 1 calc R . .
C6 C -0.0324(2) 0.6065(3) 0.3946(3) 0.0612(13) Uani 1 1 d . . .
H4 H -0.0773 0.6041 0.3512 0.073 Uiso 1 1 calc R . .
C7 C 0.0099(3) 0.6244(3) 0.3741(3) 0.0646(14) Uani 1 1 d . . .
H5 H -0.0072 0.6342 0.3172 0.078 Uiso 1 1 calc R . .
C8 C 0.0764(2) 0.6278(2) 0.4367(3) 0.0539(11) Uani 1 1 d . . .
H6 H 0.1042 0.6409 0.4228 0.065 Uiso 1 1 calc R . .
C9 C 0.2190(2) 0.6125(2) 0.5887(3) 0.0433(10) Uani 1 1 d . . .
C10 C 0.2811(2) 0.5882(2) 0.6715(3) 0.0443(10) Uani 1 1 d . . .
C11 C 0.3386(2) 0.5795(3) 0.6799(4) 0.0600(13) Uani 1 1 d . . .
H9 H 0.3402 0.5892 0.6341 0.072 Uiso 1 1 calc R . .
C12 C 0.3936(2) 0.5561(3) 0.7574(4) 0.0707(15) Uani 1 1 d . . .
H10 H 0.4321 0.5464 0.7637 0.085 Uiso 1 1 calc R . .
C13 C 0.3902(2) 0.5474(3) 0.8251(4) 0.0674(14) Uani 1 1 d . . .
H11 H 0.4274 0.5352 0.8793 0.081 Uiso 1 1 calc R . .
C14 C 0.3312(2) 0.5568(3) 0.8123(3) 0.0539(12) Uani 1 1 d . . .
H12 H 0.3295 0.5511 0.8587 0.065 Uiso 1 1 calc R . .
C15 C 0.0631(2) 0.5705(3) 0.6700(3) 0.0543(12) Uani 1 1 d . . .
C16 C 0.2192(3) 0.5096(3) 0.8601(3) 0.0580(12) Uani 1 1 d . . .
H13 H 0.2612 0.5022 0.8758 0.070 Uiso 1 1 calc R . .
C17 C 0.2064(3) 0.4927(3) 0.9175(4) 0.0714(15) Uani 1 1 d . . .
H14 H 0.2388 0.4730 0.9705 0.086 Uiso 1 1 calc R . .
C18 C 0.1452(3) 0.5051(3) 0.8958(4) 0.0762(17) Uani 1 1 d . . .
H15 H 0.1360 0.4958 0.9347 0.091 Uiso 1 1 calc R . .
C19 C 0.0973(3) 0.5317(3) 0.8154(4) 0.0717(15) Uani 1 1 d . . .
H16 H 0.0553 0.5404 0.7992 0.086 Uiso 1 1 calc R . .
C20 C 0.1129(2) 0.5453(2) 0.7594(3) 0.0507(11) Uani 1 1 d . . .
C21 C 0.2136(2) 0.2888(2) 0.8225(3) 0.0506(11) Uani 1 1 d . . .
C22 C 0.1802(3) 0.2761(3) 0.8573(4) 0.0656(14) Uani 1 1 d . . .
H22 H 0.1993 0.2858 0.9148 0.079 Uiso 1 1 calc R . .
C23 C 0.1186(3) 0.2489(3) 0.8050(4) 0.0765(16) Uani 1 1 d . . .
H23 H 0.0958 0.2389 0.8277 0.092 Uiso 1 1 calc R . .
C24 C 0.0896(3) 0.2359(3) 0.7201(4) 0.0706(15) Uani 1 1 d . . .
H24 H 0.0477 0.2171 0.6847 0.085 Uiso 1 1 calc R . .
C25 C 0.1247(2) 0.2519(2) 0.6877(3) 0.0524(11) Uani 1 1 d . . .
C26 C 0.0992(2) 0.2448(3) 0.5959(3) 0.0600(13) Uani 1 1 d . . .
C27 C 0.0327(3) 0.2132(4) 0.5321(4) 0.093(2) Uani 1 1 d . . .
H27A H 0.0003 0.2392 0.5318 0.140 Uiso 1 1 calc R . .
H27B H 0.0328 0.1660 0.5481 0.140 Uiso 1 1 calc R . .
H27C H 0.0225 0.2143 0.4757 0.140 Uiso 1 1 calc R . .
C28 C 0.1213(4) 0.2677(4) 0.4925(4) 0.090(2) Uani 1 1 d . . .
H28A H 0.0753 0.2784 0.4496 0.108 Uiso 1 1 calc R . .
H28B H 0.1297 0.2220 0.4800 0.108 Uiso 1 1 calc R . .
C29 C 0.1628(4) 0.3205(5) 0.4888(4) 0.112(3) Uani 1 1 d . . .
H29A H 0.1601 0.3133 0.4372 0.135 Uiso 1 1 calc R . .
H29B H 0.1463 0.3666 0.4859 0.135 Uiso 1 1 calc R . .
C30 C 0.2730(4) 0.3636(5) 0.5684(5) 0.120(3) Uani 1 1 d . . .
H30A H 0.2560 0.4103 0.5601 0.144 Uiso 1 1 calc R . .
H30B H 0.2788 0.3545 0.5240 0.144 Uiso 1 1 calc R . .
C31 C 0.3359(4) 0.3587(5) 0.6520(5) 0.101(2) Uani 1 1 d . . .
H31A H 0.3559 0.3143 0.6572 0.122 Uiso 1 1 calc R . .
H31B H 0.3647 0.3950 0.6575 0.122 Uiso 1 1 calc R . .
C32 C 0.3831(3) 0.3513(4) 0.8035(4) 0.0844(18) Uani 1 1 d . . .
H32A H 0.4192 0.3817 0.8197 0.101 Uiso 1 1 calc R . .
H32B H 0.3973 0.3037 0.8078 0.101 Uiso 1 1 calc R . .
C33 C 0.3650(3) 0.3620(3) 0.8628(4) 0.0746(16) Uani 1 1 d . . .
H33A H 0.3970 0.3395 0.9174 0.089 Uiso 1 1 calc R . .
H33B H 0.3653 0.4112 0.8735 0.089 Uiso 1 1 calc R . .
C34 C 0.2814(2) 0.3168(2) 0.8717(3) 0.0530(11) Uani 1 1 d . . .
C35 C 0.3214(3) 0.3213(4) 0.9680(3) 0.088(2) Uani 1 1 d . . .
H35A H 0.3348 0.2756 0.9922 0.132 Uiso 1 1 calc R . .
H35B H 0.2954 0.3417 0.9837 0.132 Uiso 1 1 calc R . .
H35C H 0.3594 0.3494 0.9897 0.132 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 '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
N1 Mn1 N2 173.86(16) . . ?
N1 Mn1 N7 93.51(14) . . ?
N2 Mn1 N7 91.50(15) . . ?
N1 Mn1 N9 90.45(15) . . ?
N2 Mn1 N9 94.56(17) . . ?
N7 Mn1 N9 70.56(15) . . ?
N1 Mn1 N8 91.97(15) . . ?
N2 Mn1 N8 86.31(16) . . ?
N7 Mn1 N8 71.05(14) . . ?
N9 Mn1 N8 141.61(16) . . ?
N1 Mn1 O4 89.24(15) . . ?
N2 Mn1 O4 88.82(16) . . ?
N7 Mn1 O4 143.66(16) . . ?
N9 Mn1 O4 73.20(17) . . ?
N8 Mn1 O4 145.13(16) . . ?
N1 Mn1 O3 86.15(15) . . ?
N2 Mn1 O3 87.72(15) . . ?
N7 Mn1 O3 142.64(15) . . ?
N9 Mn1 O3 146.75(16) . . ?
N8 Mn1 O3 71.62(15) . . ?
O4 Mn1 O3 73.69(16) . . ?
N4 Fe1 N3 83.86(15) . . ?
N4 Fe1 C2 94.91(17) . . ?
N3 Fe1 C2 96.60(17) . . ?
N4 Fe1 C1 96.75(16) . . ?
N3 Fe1 C1 93.06(16) . . ?
C2 Fe1 C1 165.58(19) . . ?
N4 Fe1 N6 82.08(15) . . ?
N3 Fe1 N6 165.92(15) . . ?
C2 Fe1 N6 85.47(16) . . ?
C1 Fe1 N6 87.76(16) . . ?
N4 Fe1 N5 165.96(15) . . ?
N3 Fe1 N5 82.10(14) . . ?
C2 Fe1 N5 86.33(16) . . ?
C1 Fe1 N5 84.42(15) . . ?
N6 Fe1 N5 111.96(15) . . ?
O8 Cl1 O6 114.6(9) . . ?
O8 Cl1 O5 96.5(13) . . ?
O6 Cl1 O5 91.3(11) . . ?
O8 Cl1 O7 119.1(8) . . ?
O6 Cl1 O7 118.1(8) . . ?
O5 Cl1 O7 110.3(14) . . ?
C31 O3 C32 119.0(5) . . ?
C31 O3 Mn1 111.7(4) . . ?
C32 O3 Mn1 112.0(3) . . ?
C29 O4 C30 118.6(6) . . ?
C29 O4 Mn1 111.0(4) . . ?
C30 O4 Mn1 110.3(4) . . ?
H9A O9 H9B 109.0 . . ?
C1 N1 Mn1 159.1(4) . . ?
C2 N2 Mn1 146.9(4) 4_546 . ?
C9 N3 C3 125.8(4) . . ?
C9 N3 Fe1 119.3(3) . . ?
C3 N3 Fe1 114.4(3) . . ?
C15 N4 C4 125.9(4) . . ?
C15 N4 Fe1 118.9(3) . . ?
C4 N4 Fe1 115.0(3) . . ?
C14 N5 C10 117.9(4) . . ?
C14 N5 Fe1 130.3(3) . . ?
C10 N5 Fe1 111.4(3) . . ?
C16 N6 C20 118.6(4) . . ?
C16 N6 Fe1 129.8(3) . . ?
C20 N6 Fe1 111.5(3) . . ?
C25 N7 C21 121.5(4) . . ?
C25 N7 Mn1 119.5(3) . . ?
C21 N7 Mn1 118.8(3) . . ?
C34 N8 C33 122.8(4) . . ?
C34 N8 Mn1 119.7(3) . . ?
C33 N8 Mn1 117.3(3) . . ?
C26 N9 C28 124.5(5) . . ?
C26 N9 Mn1 120.3(3) . . ?
C28 N9 Mn1 115.2(4) . . ?
N1 C1 Fe1 174.7(4) . . ?
N2 C2 Fe1 176.7(5) 4_556 . ?
C8 C3 N3 127.0(4) . . ?
C8 C3 C4 119.7(4) . . ?
N3 C3 C4 113.2(4) . . ?
C5 C4 N4 126.7(4) . . ?
C5 C4 C3 120.1(4) . . ?
N4 C4 C3 113.1(4) . . ?
C6 C5 C4 119.3(5) . . ?
C6 C5 H3 120.4 . . ?
C4 C5 H3 120.4 . . ?
C5 C6 C7 120.9(5) . . ?
C5 C6 H4 119.6 . . ?
C7 C6 H4 119.6 . . ?
C8 C7 C6 120.8(5) . . ?
C8 C7 H5 119.6 . . ?
C6 C7 H5 119.6 . . ?
C7 C8 C3 119.2(5) . . ?
C7 C8 H6 120.4 . . ?
C3 C8 H6 120.4 . . ?
O1 C9 N3 128.7(4) . . ?
O1 C9 C10 120.9(4) . . ?
N3 C9 C10 110.4(4) . . ?
N5 C10 C11 122.4(4) . . ?
N5 C10 C9 115.8(4) . . ?
C11 C10 C9 121.8(4) . . ?
C12 C11 C10 118.7(5) . . ?
C12 C11 H9 120.6 . . ?
C10 C11 H9 120.6 . . ?
C13 C12 C11 118.5(5) . . ?
C13 C12 H10 120.7 . . ?
C11 C12 H10 120.7 . . ?
C12 C13 C14 119.6(5) . . ?
C12 C13 H11 120.2 . . ?
C14 C13 H11 120.2 . . ?
N5 C14 C13 122.4(5) . . ?
N5 C14 H12 118.8 . . ?
C13 C14 H12 118.8 . . ?
O2 C15 N4 127.8(5) . . ?
O2 C15 C20 122.7(4) . . ?
N4 C15 C20 109.5(4) . . ?
N6 C16 C17 122.6(5) . . ?
N6 C16 H13 118.7 . . ?
C17 C16 H13 118.7 . . ?
C18 C17 C16 119.1(5) . . ?
C18 C17 H14 120.5 . . ?
C16 C17 H14 120.5 . . ?
C17 C18 C19 119.2(5) . . ?
C17 C18 H15 120.4 . . ?
C19 C18 H15 120.4 . . ?
C18 C19 C20 118.7(5) . . ?
C18 C19 H16 120.7 . . ?
C20 C19 H16 120.7 . . ?
N6 C20 C19 121.6(5) . . ?
N6 C20 C15 116.4(4) . . ?
C19 C20 C15 122.0(4) . . ?
N7 C21 C22 120.5(5) . . ?
N7 C21 C34 115.0(4) . . ?
C22 C21 C34 124.5(5) . . ?
C23 C22 C21 118.3(5) . . ?
C23 C22 H22 120.9 . . ?
C21 C22 H22 120.9 . . ?
C22 C23 C24 121.2(5) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C25 118.2(5) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 H24 120.9 . . ?
N7 C25 C24 120.4(5) . . ?
N7 C25 C26 114.4(4) . . ?
C24 C25 C26 125.2(5) . . ?
N9 C26 C25 115.1(4) . . ?
N9 C26 C27 125.5(5) . . ?
C25 C26 C27 119.4(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N9 C28 C29 109.4(5) . . ?
N9 C28 H28A 109.8 . . ?
C29 C28 H28A 109.8 . . ?
N9 C28 H28B 109.8 . . ?
C29 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
O4 C29 C28 111.1(6) . . ?
O4 C29 H29A 109.4 . . ?
C28 C29 H29A 109.4 . . ?
O4 C29 H29B 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
O4 C30 C31 111.6(6) . . ?
O4 C30 H30A 109.3 . . ?
C31 C30 H30A 109.3 . . ?
O4 C30 H30B 109.3 . . ?
C31 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
O3 C31 C30 110.9(6) . . ?
O3 C31 H31A 109.5 . . ?
C30 C31 H31A 109.5 . . ?
O3 C31 H31B 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 108.0 . . ?
O3 C32 C33 110.1(5) . . ?
O3 C32 H32A 109.6 . . ?
C33 C32 H32A 109.6 . . ?
O3 C32 H32B 109.6 . . ?
C33 C32 H32B 109.6 . . ?
H32A C32 H32B 108.2 . . ?
N8 C33 C32 110.5(5) . . ?
N8 C33 H33A 109.5 . . ?
C32 C33 H33A 109.5 . . ?
N8 C33 H33B 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
N8 C34 C21 115.0(4) . . ?
N8 C34 C35 126.2(5) . . ?
C21 C34 C35 118.8(5) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
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
Mn1 N1 2.205(4) . ?
Mn1 N2 2.212(4) . ?
Mn1 N7 2.216(4) . ?
Mn1 N9 2.247(4) . ?
Mn1 N8 2.254(4) . ?
Mn1 O4 2.274(4) . ?
Mn1 O3 2.289(4) . ?
Fe1 N4 1.878(3) . ?
Fe1 N3 1.895(3) . ?
Fe1 C2 1.956(5) . ?
Fe1 C1 1.958(5) . ?
Fe1 N6 1.987(4) . ?
Fe1 N5 2.007(3) . ?
Cl1 O8 1.234(9) . ?
Cl1 O6 1.266(8) . ?
Cl1 O5 1.27(2) . ?
Cl1 O7 1.277(8) . ?
O1 C9 1.234(5) . ?
O2 C15 1.229(6) . ?
O3 C31 1.398(8) . ?
O3 C32 1.413(7) . ?
O4 C29 1.379(9) . ?
O4 C30 1.412(9) . ?
O9 H9A 0.8296 . ?
O9 H9B 0.8216 . ?
N1 C1 1.147(5) . ?
N2 C2 1.130(6) 4_546 ?
N3 C9 1.336(5) . ?
N3 C3 1.406(5) . ?
N4 C15 1.346(6) . ?
N4 C4 1.406(6) . ?
N5 C14 1.331(6) . ?
N5 C10 1.350(6) . ?
N6 C16 1.329(6) . ?
N6 C20 1.344(6) . ?
N7 C25 1.324(6) . ?
N7 C21 1.336(6) . ?
N8 C34 1.279(6) . ?
N8 C33 1.448(7) . ?
N9 C26 1.268(7) . ?
N9 C28 1.467(7) . ?
C2 N2 1.130(6) 4_556 ?
C3 C8 1.392(6) . ?
C3 C4 1.415(6) . ?
C4 C5 1.386(6) . ?
C5 C6 1.369(7) . ?
C5 H3 0.9300 . ?
C6 C7 1.394(7) . ?
C6 H4 0.9300 . ?
C7 C8 1.372(7) . ?
C7 H5 0.9300 . ?
C8 H6 0.9300 . ?
C9 C10 1.503(6) . ?
C10 C11 1.382(6) . ?
C11 C12 1.380(8) . ?
C11 H9 0.9300 . ?
C12 C13 1.375(8) . ?
C12 H10 0.9300 . ?
C13 C14 1.377(7) . ?
C13 H11 0.9300 . ?
C14 H12 0.9300 . ?
C15 C20 1.490(7) . ?
C16 C17 1.372(7) . ?
C16 H13 0.9300 . ?
C17 C18 1.368(9) . ?
C17 H14 0.9300 . ?
C18 C19 1.379(8) . ?
C18 H15 0.9300 . ?
C19 C20 1.385(7) . ?
C19 H16 0.9300 . ?
C21 C22 1.384(7) . ?
C21 C34 1.488(7) . ?
C22 C23 1.364(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.366(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.395(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.491(7) . ?
C26 C27 1.504(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.498(10) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.447(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.484(9) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.501(7) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
