#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/07/4310773.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_4310773
loop_
_publ_author_name
'Rodrigue Lescouëzec'
'Jacqueline Vaissermann'
'Luminita Marilena Toma'
'Rosa Carrasco'
'Francesc Lloret'
'Miguel Julve'
_publ_contact_author_address
;                                                                              
Departament de Quimica Inorganica/Instituto de Ciencia Molecular,
Facultat de Quimica de la Universitat de Valencia,
Dr Moliner 50, 46100-Burjassot, Valencia, Spain.
;
_publ_contact_author_email       miguel.julve@uv.es
_publ_contact_author_fax         '+34 96 3544322'
_publ_contact_author_name        'Miguel Julve'
_publ_contact_author_phone       '+34 96 3544856'
_publ_section_title
;
 mer-[FeIII(bpca)(CN)3]-: A New Low-Spin Iron(III) Complex to Build
 Heterometallic Ladder-like Chains
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2234
_journal_page_last               2236
_journal_paper_doi               10.1021/ic030284z
_journal_volume                  43
_journal_year                    2004
_chemical_compound_source
;
?
;
_chemical_formula_moiety
'(C15 H14 Fe1 Mn1 N6 O5)1+, (C15 H8 Fe1 N6 O2)1-, 2.5(H2 O1)'
_chemical_formula_sum            'C30 H27 Fe2 Mn N12 O9.5'
_chemical_formula_weight         874.2
_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_date             03-08-09
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                110.33(2)
_cell_angle_beta                 96.46(3)
_cell_angle_gamma                94.54(2)
_cell_formula_units_Z            2
_cell_length_a                   10.417(3)
_cell_length_b                   12.614(3)
_cell_length_c                   14.898(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      14.3
_cell_measurement_theta_min      13.8
_cell_volume                     1809.3(10)
_computing_cell_refinement
;
  Cad4 Express, (Enraf-Nonius, 1989)
;
_computing_data_collection
;
  Cad4 Express, (Enraf-Nonius, 1989)
;
_computing_data_reduction
;
  RC93 (Watkin, Prout & Lilley, 1994)
;
_computing_molecular_graphics
;
  CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
  CRYSTALS (Watkin et al 2001)
;
_computing_structure_refinement
;
  CRYSTALS (Watkin et al 2001)
;
_computing_structure_solution
;
  SHELXS 86 (Sheldrick, 1986)
;
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Enraf-Nonius CAD4
;
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7515
_diffrn_reflns_theta_full        25.971
_diffrn_reflns_theta_max         25.971
_diffrn_reflns_theta_min         1.474
_diffrn_standards_decay_%        5.99
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.19
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
  DIFABS (Walker & Stuart, 1983)
;
_exptl_crystal_colour            ' red '
_exptl_crystal_density_diffrn    1.61
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.50
_refine_ls_extinction_coef       428
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.0272
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         5791
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001017
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method = Prince modified Chebychev polynomial, (Watkin, 1994)
  W = [weight] * [1-(deltaF/6*sigmaF)^2]^2

  9.13 -0.367 7.31
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0471
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0466
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              14
_reflns_limit_k_min              -15
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                5791
_reflns_number_total             7100
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            ic030284z_2.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        1809(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C30 H27 Fe2 Mn1 N12 O9.50 '
_cod_database_code               4310773
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.0405
_reflns_number_all               7100
#END Tags that were not found in dictionaries
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_occupancy
_atom_site_adp_type
_atom_site_attached_hydrogens
Fe1 Fe 0.22133(3) 0.28078(3) 0.51075(2) 0.0265 1.0000 Uani .
Mn1 Mn 0.27428(3) 0.68338(3) 0.49090(2) 0.0268 1.0000 Uani .
O1 O 0.2599(2) 0.81903(16) 0.62746(12) 0.0422 1.0000 Uani .
O2 O 0.2833(2) 0.82245(17) 0.43508(15) 0.0499 1.0000 Uani .
O3 O 0.2897(2) 0.56917(17) 0.34196(13) 0.0458 1.0000 Uani .
O11 O 0.1109(2) -0.05287(16) 0.36986(16) 0.0542 1.0000 Uani .
O12 O 0.1701(2) -0.00249(16) 0.57173(15) 0.0517 1.0000 Uani .
N1 N 0.2715(2) 0.53576(19) 0.53756(17) 0.0407 1.0000 Uani .
N2 N 0.5096(2) 0.2836(2) 0.47868(18) 0.0434 1.0000 Uani .
N3 N -0.0594(2) 0.3311(2) 0.53980(17) 0.0435 1.0000 Uani .
N4 N -0.0057(3) 0.8318(2) 1.02964(19) 0.0528 1.0000 Uani .
N5 N 0.5106(3) 0.6635(3) 0.9114(3) 0.0759 1.0000 Uani .
N6 N 0.2238(4) 0.7995(3) 0.8021(2) 0.0732 1.0000 Uani .
N11 N 0.16228(19) 0.22734(17) 0.37031(15) 0.0336 1.0000 Uani .
N12 N 0.18099(19) 0.12427(16) 0.49079(15) 0.0329 1.0000 Uani .
N13 N 0.27806(19) 0.29142(17) 0.64464(14) 0.0322 1.0000 Uani .
N14 N 0.1635(2) 0.57810(19) 0.91689(15) 0.0407 1.0000 Uani .
N15 N 0.2756(2) 0.6862(2) 1.09119(16) 0.0418 1.0000 Uani .
N16 N 0.3412(2) 0.8799(2) 1.07953(16) 0.0426 1.0000 Uani .
C1 C 0.2538(2) 0.4424(2) 0.53086(17) 0.0320 1.0000 Uani .
C2 C 0.4024(2) 0.2787(2) 0.48850(17) 0.0332 1.0000 Uani .
C3 C 0.0456(2) 0.3141(2) 0.53252(17) 0.0326 1.0000 Uani .
C4 C 0.0886(3) 0.7942(2) 1.01115(18) 0.0418 1.0000 Uani .
C5 C 0.4173(3) 0.6888(3) 0.9408(2) 0.0498 1.0000 Uani .
C6 C 0.2332(3) 0.7782(3) 0.87123(19) 0.0472 1.0000 Uani .
C11 C 0.1591(3) 0.2881(2) 0.3128(2) 0.0450 1.0000 Uani .
C12 C 0.1233(4) 0.2370(3) 0.2138(2) 0.0597 1.0000 Uani .
C13 C 0.0863(4) 0.1214(3) 0.1728(2) 0.0637 1.0000 Uani .
C14 C 0.0873(3) 0.0584(3) 0.2316(2) 0.0543 1.0000 Uani .
C15 C 0.1266(2) 0.1135(2) 0.33004(19) 0.0386 1.0000 Uani .
C16 C 0.1363(2) 0.0500(2) 0.39804(19) 0.0376 1.0000 Uani .
C17 C 0.1965(2) 0.0919(2) 0.56963(19) 0.0355 1.0000 Uani .
C18 C 0.2562(2) 0.1918(2) 0.65835(19) 0.0361 1.0000 Uani .
C19 C 0.2913(3) 0.1806(3) 0.7461(2) 0.0476 1.0000 Uani .
C20 C 0.3562(3) 0.2743(3) 0.8224(2) 0.0549 1.0000 Uani .
C21 C 0.3832(3) 0.3751(3) 0.8080(2) 0.0516 1.0000 Uani .
C22 C 0.3410(3) 0.3819(2) 0.71873(19) 0.0417 1.0000 Uani .
Fe2 Fe 0.25292(4) 0.73445(3) 0.98418(2) 0.0366 1.0000 Uani .
O13 O 0.2452(3) 0.5264(2) 1.13351(18) 0.0673 1.0000 Uani .
O14 O 0.3437(3) 0.7501(2) 1.25515(15) 0.0679 1.0000 Uani .
C23 C 0.1001(3) 0.5300(3) 0.8268(2) 0.0539 1.0000 Uani .
C24 C 0.0393(3) 0.4175(3) 0.7901(2) 0.0585 1.0000 Uani .
C25 C 0.0491(3) 0.3536(3) 0.8478(3) 0.0626 1.0000 Uani .
C26 C 0.1156(3) 0.4012(3) 0.9403(3) 0.0558 1.0000 Uani .
C27 C 0.1693(3) 0.5133(2) 0.9729(2) 0.0454 1.0000 Uani .
C28 C 0.2349(3) 0.5729(3) 1.0749(2) 0.0463 1.0000 Uani .
C29 C 0.3282(3) 0.7647(3) 1.17829(19) 0.0467 1.0000 Uani .
C30 C 0.3667(3) 0.8769(3) 1.16983(19) 0.0459 1.0000 Uani .
C31 C 0.4223(3) 0.9717(3) 1.2482(2) 0.0593 1.0000 Uani .
C32 C 0.4527(4) 1.0721(3) 1.2333(3) 0.0674 1.0000 Uani .
C33 C 0.4270(4) 1.0750(3) 1.1418(3) 0.0655 1.0000 Uani .
C34 C 0.3711(3) 0.9766(3) 1.0657(2) 0.0561 1.0000 Uani .
O100 O 0.4479(3) 0.3990(2) 0.2939(2) 0.0755 1.0000 Uani .
O101 O 0.5000 1.0000 0.5000 0.3437 1.0000 Uani .
O102 O 0.7685(8) 0.9397(7) 0.1073(6) 0.0915 0.5000 Uani .
O103 O 0.7214(8) 0.8650(11) 0.0440(9) 0.1287 0.5000 Uani .
H111 H 0.1831 0.3727 0.3420 0.063(3) 1.0000 Uiso .
H121 H 0.1243 0.2841 0.1719 0.063(3) 1.0000 Uiso .
H131 H 0.0591 0.0837 0.1013 0.063(3) 1.0000 Uiso .
H141 H 0.0601 -0.0259 0.2038 0.063(3) 1.0000 Uiso .
H191 H 0.2702 0.1062 0.7546 0.063(3) 1.0000 Uiso .
H201 H 0.3831 0.2688 0.8871 0.063(3) 1.0000 Uiso .
H211 H 0.4329 0.4430 0.8615 0.063(3) 1.0000 Uiso .
H221 H 0.3580 0.4563 0.7094 0.063(3) 1.0000 Uiso .
H231 H 0.0959 0.5760 0.7840 0.063(3) 1.0000 Uiso .
H241 H -0.0103 0.3844 0.7229 0.063(3) 1.0000 Uiso .
H251 H 0.0078 0.2725 0.8226 0.063(3) 1.0000 Uiso .
H261 H 0.1247 0.3553 0.9830 0.063(3) 1.0000 Uiso .
H311 H 0.4400 0.9678 1.3143 0.063(3) 1.0000 Uiso .
H321 H 0.4932 1.1423 1.2888 0.063(3) 1.0000 Uiso .
H331 H 0.4485 1.1474 1.1301 0.063(3) 1.0000 Uiso .
H341 H 0.3528 0.9787 0.9990 0.063(3) 1.0000 Uiso .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C   ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
'N   ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'O   ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'Fe  ' 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 International_Tables_Vol_IV_Table_2.2B
'Mn  ' 0.3368 0.7283 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543
1.0896 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N11 . Fe1 . N12 . 82.78(9) yes
N11 . Fe1 . N13 . 165.06(9) yes
N12 . Fe1 . N13 . 82.52(8) yes
N11 . Fe1 . C1 . 96.57(9) yes
N12 . Fe1 . C1 . 177.22(9) yes
N13 . Fe1 . C1 . 98.23(9) yes
N11 . Fe1 . C2 . 90.38(9) yes
N12 . Fe1 . C2 . 98.26(9) yes
N13 . Fe1 . C2 . 89.06(9) yes
C1 . Fe1 . C2 . 84.44(9) yes
N11 . Fe1 . C3 . 89.11(9) yes
N12 . Fe1 . C3 . 93.23(9) yes
N13 . Fe1 . C3 . 94.41(9) yes
C1 . Fe1 . C3 . 84.04(9) yes
C2 . Fe1 . C3 . 168.3(1) yes
O1 . Mn1 . O2 . 83.72(7) yes
O1 . Mn1 . O3 . 170.22(7) yes
O2 . Mn1 . O3 . 86.50(8) yes
O1 . Mn1 . N1 . 100.35(8) yes
O2 . Mn1 . N1 . 175.70(8) yes
O3 . Mn1 . N1 . 89.43(8) yes
O1 . Mn1 . N2 2_666 90.88(8) yes
O2 . Mn1 . N2 2_666 86.48(9) yes
O3 . Mn1 . N2 2_666 88.73(8) yes
N1 . Mn1 . N2 2_666 92.04(9) yes
O1 . Mn1 . N3 2_566 86.44(8) yes
O2 . Mn1 . N3 2_566 87.82(9) yes
O3 . Mn1 . N3 2_566 92.98(8) yes
N1 . Mn1 . N3 2_566 93.79(9) yes
N2 2_666 Mn1 . N3 2_566 173.93(9) yes
Mn1 . N1 . C1 . 157.8(2) yes
Mn1 2_666 N2 . C2 . 162.3(2) yes
Mn1 2_566 N3 . C3 . 161.4(2) yes
Fe1 . N11 . C11 . 128.17(18) yes
Fe1 . N11 . C15 . 113.22(16) yes
C11 . N11 . C15 . 118.5(2) yes
Fe1 . N12 . C16 . 118.05(17) yes
Fe1 . N12 . C17 . 118.15(16) yes
C16 . N12 . C17 . 123.8(2) yes
Fe1 . N13 . C18 . 113.63(17) yes
Fe1 . N13 . C22 . 127.83(18) yes
C18 . N13 . C22 . 118.4(2) yes
Fe2 . N14 . C23 . 129.3(2) yes
Fe2 . N14 . C27 . 113.12(18) yes
C23 . N14 . C27 . 117.6(3) yes
Fe2 . N15 . C28 . 117.53(18) yes
Fe2 . N15 . C29 . 117.86(19) yes
C28 . N15 . C29 . 124.6(2) yes
Fe2 . N16 . C30 . 112.80(19) yes
Fe2 . N16 . C34 . 127.9(2) yes
C30 . N16 . C34 . 119.3(3) yes
Fe1 . C1 . N1 . 176.4(2) yes
Fe1 . C2 . N2 . 176.3(2) yes
Fe1 . C3 . N3 . 176.2(2) yes
N4 . C4 . Fe2 . 177.8(2) yes
N5 . C5 . Fe2 . 176.4(3) yes
N6 . C6 . Fe2 . 176.8(3) yes
N11 . C11 . C12 . 121.5(3) yes
N11 . C11 . H111 . 119.230 no
C12 . C11 . H111 . 119.233 no
C11 . C12 . C13 . 120.0(3) yes
C11 . C12 . H121 . 120.023 no
C13 . C12 . H121 . 120.023 no
C12 . C13 . C14 . 118.9(3) yes
C12 . C13 . H131 . 120.551 no
C14 . C13 . H131 . 120.512 no
C13 . C14 . C15 . 118.7(3) yes
C13 . C14 . H141 . 120.639 no
C15 . C14 . H141 . 120.642 no
N11 . C15 . C14 . 122.3(3) yes
N11 . C15 . C16 . 115.8(2) yes
C14 . C15 . C16 . 121.8(2) yes
O11 . C16 . N12 . 128.1(2) yes
O11 . C16 . C15 . 121.8(2) yes
N12 . C16 . C15 . 110.1(2) yes
O12 . C17 . N12 . 127.5(2) yes
O12 . C17 . C18 . 122.3(2) yes
N12 . C17 . C18 . 110.2(2) yes
N13 . C18 . C17 . 115.2(2) yes
N13 . C18 . C19 . 122.7(2) yes
C17 . C18 . C19 . 122.0(2) yes
C18 . C19 . C20 . 118.7(3) yes
C18 . C19 . H191 . 120.675 no
C20 . C19 . H191 . 120.666 no
C19 . C20 . C21 . 119.0(3) yes
C19 . C20 . H201 . 120.505 no
C21 . C20 . H201 . 120.523 no
C20 . C21 . C22 . 119.5(3) yes
C20 . C21 . H211 . 120.224 no
C22 . C21 . H211 . 120.229 no
N13 . C22 . C21 . 121.7(3) yes
N13 . C22 . H221 . 119.177 no
C21 . C22 . H221 . 119.171 no
N14 . Fe2 . N15 . 83.1(1) yes
N14 . Fe2 . N16 . 165.86(9) yes
N15 . Fe2 . N16 . 82.9(1) yes
N14 . Fe2 . C4 . 91.8(1) yes
N15 . Fe2 . C4 . 95.5(1) yes
N16 . Fe2 . C4 . 87.4(1) yes
N14 . Fe2 . C5 . 91.56(11) yes
N15 . Fe2 . C5 . 94.49(12) yes
N16 . Fe2 . C5 . 91.74(11) yes
C4 . Fe2 . C5 . 169.76(12) yes
N14 . Fe2 . C6 . 95.42(11) yes
N15 . Fe2 . C6 . 177.46(12) yes
N16 . Fe2 . C6 . 98.61(11) yes
C4 . Fe2 . C6 . 86.57(12) yes
C5 . Fe2 . C6 . 83.47(13) yes
N14 . C23 . C24 . 122.4(3) yes
N14 . C23 . H231 . 118.805 no
C24 . C23 . H231 . 118.831 no
C23 . C24 . C25 . 118.6(3) yes
C23 . C24 . H241 . 120.697 no
C25 . C24 . H241 . 120.676 no
C24 . C25 . C26 . 119.8(3) yes
C24 . C25 . H251 . 120.072 no
C26 . C25 . H251 . 120.085 no
C25 . C26 . C27 . 118.4(3) yes
C25 . C26 . H261 . 120.773 no
C27 . C26 . H261 . 120.777 no
N14 . C27 . C26 . 123.1(3) yes
N14 . C27 . C28 . 115.6(2) yes
C26 . C27 . C28 . 121.3(3) yes
N15 . C28 . O13 . 126.7(3) yes
N15 . C28 . C27 . 110.3(2) yes
O13 . C28 . C27 . 122.9(3) yes
N15 . C29 . O14 . 126.7(3) yes
N15 . C29 . C30 . 110.9(2) yes
O14 . C29 . C30 . 122.4(3) yes
N16 . C30 . C29 . 115.3(2) yes
N16 . C30 . C31 . 122.1(3) yes
C29 . C30 . C31 . 122.7(3) yes
C30 . C31 . C32 . 118.4(3) yes
C30 . C31 . H311 . 120.798 no
C32 . C31 . H311 . 120.833 no
C31 . C32 . C33 . 119.6(3) yes
C31 . C32 . H321 . 120.215 no
C33 . C32 . H321 . 120.229 no
C32 . C33 . C34 . 119.4(3) yes
C32 . C33 . H331 . 120.316 no
C34 . C33 . H331 . 120.289 no
N16 . C34 . C33 . 121.4(3) yes
N16 . C34 . H341 . 119.300 no
C33 . C34 . H341 . 119.337 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 . N11 . 1.969(2) yes
Fe1 . N12 . 1.8961(19) yes
Fe1 . N13 . 1.970(2) yes
Fe1 . C1 . 1.951(2) yes
Fe1 . C2 . 1.952(2) yes
Fe1 . C3 . 1.947(2) yes
Mn1 . O1 . 2.1863(17) yes
Mn1 . O2 . 2.1870(19) yes
Mn1 . O3 . 2.2181(18) yes
Mn1 . N1 . 2.201(2) yes
Mn1 . N2 2_666 2.222(2) yes
Mn1 . N3 2_566 2.214(2) yes
O11 . C16 . 1.214(3) yes
O12 . C17 . 1.213(3) yes
N1 . C1 . 1.145(3) yes
N2 . C2 . 1.143(3) yes
N3 . C3 . 1.141(3) yes
N4 . C4 . 1.145(4) yes
N5 . C5 . 1.133(4) yes
N6 . C6 . 1.148(4) yes
N11 . C11 . 1.333(3) yes
N11 . C15 . 1.351(3) yes
N12 . C16 . 1.375(3) yes
N12 . C17 . 1.368(3) yes
N13 . C18 . 1.348(3) yes
N13 . C22 . 1.340(3) yes
N14 . Fe2 . 1.972(2) yes
N14 . C23 . 1.333(4) yes
N14 . C27 . 1.355(4) yes
N15 . Fe2 . 1.892(2) yes
N15 . C28 . 1.386(4) yes
N15 . C29 . 1.351(4) yes
N16 . Fe2 . 1.964(2) yes
N16 . C30 . 1.355(4) yes
N16 . C34 . 1.326(4) yes
C4 . Fe2 . 1.951(3) yes
C5 . Fe2 . 1.957(3) yes
C6 . Fe2 . 1.940(3) yes
C11 . C12 . 1.381(4) yes
C11 . H111 . 1.000 no
C12 . C13 . 1.374(5) yes
C12 . H121 . 1.000 no
C13 . C14 . 1.371(5) yes
C13 . H131 . 1.000 no
C14 . C15 . 1.384(4) yes
C14 . H141 . 1.000 no
C15 . C16 . 1.494(4) yes
C17 . C18 . 1.502(4) yes
C18 . C19 . 1.375(4) yes
C19 . C20 . 1.383(5) yes
C19 . H191 . 1.000 no
C20 . C21 . 1.374(5) yes
C20 . H201 . 1.000 no
C21 . C22 . 1.387(4) yes
C21 . H211 . 1.000 no
C22 . H221 . 1.000 no
O13 . C28 . 1.209(3) yes
O14 . C29 . 1.217(3) yes
C23 . C24 . 1.397(5) yes
C23 . H231 . 1.001 no
C24 . C25 . 1.369(5) yes
C24 . H241 . 1.001 no
C25 . C26 . 1.373(5) yes
C25 . H251 . 1.000 no
C26 . C27 . 1.373(4) yes
C26 . H261 . 1.000 no
C27 . C28 . 1.495(4) yes
C29 . C30 . 1.492(4) yes
C30 . C31 . 1.377(4) yes
C31 . C32 . 1.378(6) yes
C31 . H311 . 1.001 no
C32 . C33 . 1.374(6) yes
C32 . H321 . 1.000 no
C33 . C34 . 1.387(5) yes
C33 . H331 . 1.001 no
C34 . H341 . 1.001 no
O102 . O103 . 1.106(12) yes
