#------------------------------------------------------------------------------
#$Date: 2016-02-05 02:52:48 +0200 (Fri, 05 Feb 2016) $
#$Revision: 176126 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/51/7055150.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_7055150
loop_
_publ_author_name
'Gao, Feng'
'Zhu, Guang-Zhou'
'Yang, Liu'
'Yao, Min-Xia'
_publ_section_title
;
 Cyanide-bridged heterobimetallic magnetic complexes based on
 metalloporphyrinate and tricyanometalate building blocks
;
_journal_issue                   1
_journal_name_full               'New J. Chem.'
_journal_page_first              365
_journal_paper_doi               10.1039/C5NJ02132D
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C126 H108 B2 Fe2 Mn2 N26 O2'
_chemical_formula_weight         2261.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-10-19 deposited with the CCDC.
2015-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                106.035(3)
_cell_angle_beta                 103.800(3)
_cell_angle_gamma                92.507(3)
_cell_formula_units_Z            1
_cell_length_a                   13.471(3)
_cell_length_b                   14.060(3)
_cell_length_c                   18.498(4)
_cell_measurement_reflns_used    7064
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.35
_cell_volume                     3247.4(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond Verson 3.2k'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_laue_measured_fraction_full 0.988
_diffrn_reflns_laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25112
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.187
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_T_max  0.9046
_exptl_absorpt_correction_T_min  0.8847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_description       block
_exptl_crystal_F_000             1174
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_platon_squeeze_details
;
;
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     768
_refine_ls_number_reflns         11956
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1199P)²+0.1358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1879
_refine_ls_wR_factor_ref         0.2004
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8845
_reflns_number_total             11956
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj02132d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7055150--7055152.cif.'
_cod_original_cell_volume        3247.3(11)
_cod_database_code               7055150
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.885
_shelx_estimated_absorpt_t_max   0.904
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B -0.0801(3) 0.6357(3) 0.2118(2) 0.0550(9) Uani 1 1 d . . . . .
H1 H -0.1347 0.5948 0.2326 0.066 Uiso 1 1 d R U . . .
C1 C -0.2871(3) 1.1419(4) 0.1836(3) 0.0904(14) Uani 1 1 d . . . . .
H1A H -0.2547 1.0947 0.2043 0.108 Uiso 1 1 calc R U . . .
C2 C -0.3627(4) 1.1882(6) 0.2142(3) 0.121(2) Uani 1 1 d . . . . .
H2 H -0.3819 1.1720 0.2548 0.145 Uiso 1 1 calc R U . . .
C3 C -0.4096(4) 1.2596(4) 0.1833(4) 0.110(2) Uani 1 1 d . . . . .
H3 H -0.4581 1.2935 0.2052 0.132 Uiso 1 1 calc R U . . .
C4 C -0.3859(5) 1.2805(4) 0.1218(5) 0.128(2) Uani 1 1 d . . . . .
H4 H -0.4203 1.3261 0.1002 0.153 Uiso 1 1 calc R U . . .
C5 C -0.3099(4) 1.2336(4) 0.0913(4) 0.1041(19) Uani 1 1 d . . . . .
H5 H -0.2929 1.2485 0.0495 0.125 Uiso 1 1 calc R U . . .
C6 C -0.2593(3) 1.1646(3) 0.1229(2) 0.0577(9) Uani 1 1 d . . . . .
C7 C -0.1798(3) 1.1127(2) 0.0871(2) 0.0507(8) Uani 1 1 d . . . . .
C8 C -0.0766(2) 1.1469(2) 0.12290(18) 0.0446(7) Uani 1 1 d . . . . .
C9 C -0.0404(3) 1.2254(2) 0.1949(2) 0.0573(9) Uani 1 1 d . . . . .
H9 H -0.0813 1.2614 0.2240 0.069 Uiso 1 1 calc R U . . .
C10 C 0.0630(3) 1.2377(2) 0.2127(2) 0.0569(9) Uani 1 1 d . . . . .
H10 H 0.1068 1.2836 0.2562 0.068 Uiso 1 1 calc R U . . .
C11 C 0.0930(2) 1.1657(2) 0.15103(18) 0.0456(7) Uani 1 1 d . . . . .
C12 C 0.1936(2) 1.1546(2) 0.14795(19) 0.0475(7) Uani 1 1 d . . . . .
C13 C 0.2798(2) 1.2173(2) 0.21425(19) 0.0511(8) Uani 1 1 d . . . . .
C14 C 0.3015(3) 1.3174(3) 0.2249(2) 0.0654(10) Uani 1 1 d . . . . .
H14 H 0.2612 1.3481 0.1917 0.078 Uiso 1 1 calc R U . . .
C15 C 0.3852(3) 1.3740(3) 0.2864(3) 0.0746(12) Uani 1 1 d . . . . .
H15 H 0.4002 1.4417 0.2937 0.090 Uiso 1 1 calc R U . . .
C16 C 0.4431(3) 1.3285(4) 0.3343(2) 0.0756(12) Uani 1 1 d . . . . .
H16 H 0.4982 1.3653 0.3747 0.091 Uiso 1 1 calc R U . . .
C17 C 0.4212(3) 1.2285(3) 0.3239(2) 0.0684(10) Uani 1 1 d . . . . .
H17 H 0.4621 1.1979 0.3568 0.082 Uiso 1 1 calc R U . . .
C18 C 0.3403(3) 1.1742(3) 0.2658(2) 0.0676(10) Uani 1 1 d . . . . .
H18 H 0.3251 1.1070 0.2603 0.081 Uiso 1 1 calc R U . . .
C19 C 0.2214(2) 1.0857(2) 0.08761(18) 0.0486(7) Uani 1 1 d . . . . .
C20 C 0.3255(3) 1.0753(3) 0.0831(2) 0.0607(9) Uani 1 1 d . . . . .
H20 H 0.3847 1.1125 0.1186 0.073 Uiso 1 1 calc R U . . .
C21 C 0.3212(3) 1.0020(3) 0.0179(2) 0.0620(10) Uani 1 1 d . . . . .
H21 H 0.3772 0.9790 0.0000 0.074 Uiso 1 1 calc R U . . .
C22 C 0.2148(2) 0.9650(2) -0.01944(19) 0.0476(7) Uani 1 1 d . . . . .
C23 C -0.2485(4) 0.7413(4) 0.2885(3) 0.0851(13) Uani 1 1 d . . . . .
H23A H -0.2793 0.6873 0.2424 0.128 Uiso 1 1 calc R U . . .
H23B H -0.2983 0.7863 0.2992 0.128 Uiso 1 1 calc R U . . .
H23C H -0.2255 0.7153 0.3318 0.128 Uiso 1 1 calc R U . . .
C24 C -0.1586(3) 0.7956(3) 0.2764(2) 0.0610(9) Uani 1 1 d . . . . .
C25 C -0.1319(3) 0.8948(3) 0.2927(2) 0.0656(10) Uani 1 1 d . . . . .
H25 H -0.1658 0.9456 0.3166 0.079 Uiso 1 1 calc R U . . .
C26 C -0.0440(3) 0.9068(2) 0.2670(2) 0.0560(8) Uani 1 1 d . . . . .
C27 C 0.0140(3) 1.0013(3) 0.2717(3) 0.0711(11) Uani 1 1 d . . . . .
H27A H 0.0797 1.0110 0.3089 0.107 Uiso 1 1 calc R U . . .
H27B H -0.0241 1.0559 0.2878 0.107 Uiso 1 1 calc R U . . .
H27C H 0.0240 0.9983 0.2215 0.107 Uiso 1 1 calc R U . . .
C28 C -0.2439(4) 0.4799(4) 0.0773(3) 0.0961(17) Uani 1 1 d . . . . .
H28A H -0.2141 0.4469 0.1148 0.144 Uiso 1 1 calc R U . . .
H28B H -0.2779 0.4312 0.0287 0.144 Uiso 1 1 calc R U . . .
H28C H -0.2930 0.5210 0.0960 0.144 Uiso 1 1 calc R U . . .
C29 C -0.1603(3) 0.5442(3) 0.0651(2) 0.0628(9) Uani 1 1 d . . . . .
C30 C -0.1388(3) 0.5505(3) -0.0022(2) 0.0655(10) Uani 1 1 d . . . . .
H30 H -0.1741 0.5134 -0.0526 0.079 Uiso 1 1 calc R U . . .
C31 C -0.0553(3) 0.6218(2) 0.0182(2) 0.0510(8) Uani 1 1 d . . . . .
C32 C -0.0044(3) 0.6550(3) -0.0353(2) 0.0599(9) Uani 1 1 d . . . . .
H32A H -0.0384 0.7075 -0.0508 0.090 Uiso 1 1 calc R U . . .
H32B H -0.0083 0.5999 -0.0806 0.090 Uiso 1 1 calc R U . . .
H32C H 0.0665 0.6789 -0.0090 0.090 Uiso 1 1 calc R U . . .
C33 C -0.0101(4) 0.4901(3) 0.3131(3) 0.0893(14) Uani 1 1 d . . . . .
H33A H 0.0241 0.4376 0.3286 0.134 Uiso 1 1 calc R U . . .
H33B H -0.0689 0.4617 0.2698 0.134 Uiso 1 1 calc R U . . .
H33C H -0.0321 0.5311 0.3559 0.134 Uiso 1 1 calc R U . . .
C34 C 0.0627(4) 0.5521(3) 0.2898(2) 0.0677(10) Uani 1 1 d . . . . .
C35 C 0.1669(4) 0.5584(3) 0.3037(3) 0.0728(11) Uani 1 1 d . . . . .
H35 H 0.2098 0.5214 0.3296 0.087 Uiso 1 1 calc R U . . .
C36 C 0.1975(3) 0.6300(3) 0.2722(2) 0.0643(10) Uani 1 1 d . . . . .
C37 C 0.3038(3) 0.6642(4) 0.2735(3) 0.0811(13) Uani 1 1 d . . . . .
H37A H 0.3092 0.6531 0.2210 0.122 Uiso 1 1 calc R U . . .
H37B H 0.3514 0.6277 0.2993 0.122 Uiso 1 1 calc R U . . .
H37C H 0.3196 0.7340 0.3009 0.122 Uiso 1 1 calc R U . . .
C38 C 0.1855(3) 0.7224(3) 0.1210(2) 0.0543(8) Uani 1 1 d . . . . .
C39 C 0.0484(2) 0.8495(2) 0.11358(18) 0.0436(7) Uani 1 1 d . . . . .
C40 C 0.1911(3) 0.8599(3) 0.2491(2) 0.0570(8) Uani 1 1 d . . . . .
C41 C 0.9062(3) 0.2116(3) 0.5589(2) 0.0610(9) Uani 1 1 d . . . . .
H41 H 0.9060 0.2010 0.6064 0.073 Uiso 1 1 calc R U . . .
C42 C 0.9914(3) 0.2608(3) 0.5514(3) 0.0753(12) Uani 1 1 d . . . . .
H42 H 1.0494 0.2816 0.5934 0.090 Uiso 1 1 calc R U . . .
C43 C 0.9926(3) 0.2797(3) 0.4841(4) 0.0863(14) Uani 1 1 d . . . . .
H43 H 1.0496 0.3164 0.4808 0.104 Uiso 1 1 calc R U . . .
C44 C 0.9097(4) 0.2447(5) 0.4205(4) 0.1080(19) Uani 1 1 d . . . . .
H44 H 0.9116 0.2551 0.3733 0.130 Uiso 1 1 calc R U . . .
C45 C 0.8227(3) 0.1936(4) 0.4265(3) 0.0821(13) Uani 1 1 d . . . . .
H45 H 0.7661 0.1704 0.3836 0.099 Uiso 1 1 calc R U . . .
C46 C 0.8206(2) 0.1775(2) 0.4963(2) 0.0504(8) Uani 1 1 d . . . . .
C47 C 0.7261(2) 0.1241(2) 0.50275(18) 0.0473(7) Uani 1 1 d . . . . .
C48 C 0.6433(2) 0.1794(2) 0.50991(18) 0.0439(7) Uani 1 1 d . . . . .
C49 C 0.6451(3) 0.2833(3) 0.5181(2) 0.0555(8) Uani 1 1 d . . . . .
H49 H 0.7006 0.3251 0.5181 0.067 Uiso 1 1 calc R U . . .
C50 C 0.5532(2) 0.3105(3) 0.5256(2) 0.0533(8) Uani 1 1 d . . . . .
H50 H 0.5336 0.3744 0.5330 0.064 Uiso 1 1 calc R U . . .
C51 C 0.4906(2) 0.2219(2) 0.52011(19) 0.0469(7) Uani 1 1 d . . . . .
C52 C 0.3873(2) 0.2174(3) 0.5191(2) 0.0516(8) Uani 1 1 d . . . . .
C53 C 0.3307(6) 0.3030(5) 0.5156(5) 0.038(3) Uani 0.434(15) 1 d G U P A 1
C54 C 0.3494(6) 0.3773(6) 0.5864(5) 0.055(3) Uani 0.434(15) 1 d G U P A 1
H54 H 0.3925 0.3685 0.6309 0.066 Uiso 0.434(15) 1 calc R U P A 1
C55 C 0.3037(7) 0.4647(5) 0.5906(6) 0.069(3) Uani 0.434(15) 1 d G U P A 1
H55 H 0.3162 0.5144 0.6380 0.083 Uiso 0.434(15) 1 calc R U P A 1
C56 C 0.2392(6) 0.4779(5) 0.5241(7) 0.055(3) Uani 0.434(15) 1 d G U P A 1
H56 H 0.2086 0.5363 0.5269 0.067 Uiso 0.434(15) 1 calc R U P A 1
C57 C 0.2205(5) 0.4036(7) 0.4533(6) 0.058(3) Uani 0.434(15) 1 d G U P A 1
H57 H 0.1774 0.4124 0.4088 0.070 Uiso 0.434(15) 1 calc R U P A 1
C58 C 0.2662(6) 0.3162(6) 0.4491(5) 0.048(2) Uani 0.434(15) 1 d G U P A 1
H58 H 0.2537 0.2665 0.4017 0.057 Uiso 0.434(15) 1 calc R U P A 1
C53' C 0.3458(7) 0.3243(7) 0.5418(7) 0.050(2) Uani 0.566(15) 1 d . U P A 2
C54' C 0.3705(9) 0.3890(7) 0.6151(8) 0.072(2) Uani 0.566(15) 1 d . U P A 2
H54' H 0.4156 0.3735 0.6557 0.086 Uiso 0.566(15) 1 calc R U P A 2
C55' C 0.3297(8) 0.4749(7) 0.6283(8) 0.084(3) Uani 0.566(15) 1 d . U P A 2
H55' H 0.3424 0.5187 0.6784 0.100 Uiso 0.566(15) 1 calc R U P A 2
C56' C 0.2677(9) 0.4968(7) 0.5651(8) 0.079(3) Uani 0.566(15) 1 d . U P A 2
H56' H 0.2424 0.5582 0.5754 0.094 Uiso 0.566(15) 1 calc R U P A 2
C57' C 0.2401(7) 0.4401(8) 0.4914(7) 0.067(3) Uani 0.566(15) 1 d . U P A 2
H57' H 0.1991 0.4593 0.4510 0.080 Uiso 0.566(15) 1 calc R U P A 2
C58' C 0.2802(7) 0.3470(8) 0.4812(7) 0.072(2) Uani 0.566(15) 1 d . U P A 2
H58' H 0.2617 0.3001 0.4322 0.087 Uiso 0.566(15) 1 calc R U P A 2
C59 C 0.3272(2) 0.1300(3) 0.5106(2) 0.0499(8) Uani 1 1 d . . . . .
C60 C 0.2192(3) 0.1248(3) 0.5097(2) 0.0620(9) Uani 1 1 d . . . . .
H60 H 0.1788 0.1770 0.5119 0.074 Uiso 1 1 calc R U . . .
C61 C 0.1887(2) 0.0322(3) 0.5052(2) 0.0583(9) Uani 1 1 d . . . . .
H61 H 0.1231 0.0081 0.5048 0.070 Uiso 1 1 calc R U . . .
C62 C 0.2745(2) -0.0250(2) 0.50120(19) 0.0466(7) Uani 1 1 d . . . . .
Fe1 Fe 0.08280(3) 0.76129(3) 0.17569(2) 0.04273(16) Uani 1 1 d . . . . .
Mn1 Mn 0.0000 1.0000 0.0000 0.03623(17) Uani 1 2 d S . P . .
Mn2 Mn 0.5000 0.0000 0.5000 0.04094(18) Uani 1 2 d S . P . .
N1 N 0.00573(18) 1.11238(17) 0.09680(14) 0.0392(5) Uani 1 1 d . . . . .
N2 N 0.15483(19) 1.01936(18) 0.02393(15) 0.0427(6) Uani 1 1 d . . . . .
N3 N -0.0904(2) 0.7476(2) 0.24288(16) 0.0510(6) Uani 1 1 d . . . . .
N4 N -0.0187(2) 0.81533(19) 0.23587(15) 0.0485(6) Uani 1 1 d . . . . .
N5 N -0.0926(2) 0.6099(2) 0.12484(17) 0.0527(7) Uani 1 1 d . . . . .
N6 N -0.0259(2) 0.65868(19) 0.09671(16) 0.0472(6) Uani 1 1 d . . . . .
N7 N 0.0302(2) 0.6176(2) 0.24990(17) 0.0569(7) Uani 1 1 d . . . . .
N8 N 0.1121(2) 0.6649(2) 0.23799(16) 0.0529(7) Uani 1 1 d . . . . .
N9 N 0.2559(3) 0.9149(3) 0.2918(2) 0.0797(10) Uani 1 1 d . . . . .
N10 N 0.0208(2) 0.89819(19) 0.07378(15) 0.0468(6) Uani 1 1 d . . . . .
N11 N 0.2503(3) 0.7032(3) 0.0901(2) 0.0785(10) Uani 1 1 d . . . . .
N12 N 0.54819(18) 0.14280(19) 0.51170(15) 0.0437(6) Uani 1 1 d . . . . .
N13 N 0.35895(18) 0.03810(19) 0.50362(15) 0.0436(6) Uani 1 1 d . . . . .
O1 O 0.45393(19) -0.0251(2) 0.37205(14) 0.0656(7) Uani 1 1 d D . . . .
C63 C 0.5064(17) -0.0608(18) 0.3158(11) 0.098 Uani 0.214 1 d D U P . .
H63A H 0.5784 -0.0374 0.3372 0.147 Uiso 0.214 1 calc R U P . .
H63B H 0.4800 -0.0373 0.2717 0.147 Uiso 0.214 1 calc R U P . .
H63C H 0.4972 -0.1323 0.2997 0.147 Uiso 0.214 1 calc R U P . .
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'
B B 0.0013 0.0007 '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'
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'
O O 0.0106 0.0060 '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
N5 B1 N3 108.3(3) . .
N5 B1 N7 107.7(3) . .
N3 B1 N7 108.3(3) . .
N5 B1 H1 117.8 . .
N3 B1 H1 106.8 . .
N7 B1 H1 107.6 . .
C6 C1 C2 121.0(5) . .
C6 C1 H1A 119.5 . .
C2 C1 H1A 119.5 . .
C1 C2 C3 118.8(5) . .
C1 C2 H2 120.6 . .
C3 C2 H2 120.6 . .
C4 C3 C2 121.1(5) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C3 C4 C5 119.7(6) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.2 . .
C4 C5 C6 120.3(5) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C1 C6 C5 119.0(4) . .
C1 C6 C7 121.8(4) . .
C5 C6 C7 119.1(4) . .
C22 C7 C8 124.3(3) 2_575 .
C22 C7 C6 117.2(3) 2_575 .
C8 C7 C6 118.5(3) . .
N1 C8 C7 126.6(3) . .
N1 C8 C9 109.4(3) . .
C7 C8 C9 124.0(3) . .
C10 C9 C8 107.9(3) . .
C10 C9 H9 126.0 . .
C8 C9 H9 126.0 . .
C9 C10 C11 106.8(3) . .
C9 C10 H10 126.6 . .
C11 C10 H10 126.6 . .
N1 C11 C12 126.4(3) . .
N1 C11 C10 109.0(3) . .
C12 C11 C10 124.7(3) . .
C11 C12 C19 124.1(3) . .
C11 C12 C13 119.0(3) . .
C19 C12 C13 116.9(3) . .
C14 C13 C18 118.5(3) . .
C14 C13 C12 121.3(3) . .
C18 C13 C12 120.2(3) . .
C13 C14 C15 120.1(4) . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C16 C15 C14 119.3(4) . .
C16 C15 H15 120.3 . .
C14 C15 H15 120.3 . .
C15 C16 C17 120.6(4) . .
C15 C16 H16 119.7 . .
C17 C16 H16 119.7 . .
C18 C17 C16 120.3(4) . .
C18 C17 H17 119.8 . .
C16 C17 H17 119.8 . .
C17 C18 C13 121.1(4) . .
C17 C18 H18 119.4 . .
C13 C18 H18 119.4 . .
N2 C19 C12 125.9(3) . .
N2 C19 C20 109.7(3) . .
C12 C19 C20 124.4(3) . .
C21 C20 C19 107.0(3) . .
C21 C20 H20 126.5 . .
C19 C20 H20 126.5 . .
C20 C21 C22 108.0(3) . .
C20 C21 H21 126.0 . .
C22 C21 H21 126.0 . .
C7 C22 N2 126.2(3) 2_575 .
C7 C22 C21 125.0(3) 2_575 .
N2 C22 C21 108.8(3) . .
C24 C23 H23A 109.5 . .
C24 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C24 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N3 C24 C25 108.1(3) . .
N3 C24 C23 122.0(4) . .
C25 C24 C23 129.9(3) . .
C24 C25 C26 107.4(3) . .
C24 C25 H25 126.3 . .
C26 C25 H25 126.3 . .
N4 C26 C25 108.1(3) . .
N4 C26 C27 124.2(3) . .
C25 C26 C27 127.8(3) . .
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 . .
C29 C28 H28A 109.5 . .
C29 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C29 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N5 C29 C30 107.8(3) . .
N5 C29 C28 121.9(4) . .
C30 C29 C28 130.3(4) . .
C29 C30 C31 107.6(3) . .
C29 C30 H30 126.2 . .
C31 C30 H30 126.2 . .
N6 C31 C30 108.4(3) . .
N6 C31 C32 124.3(3) . .
C30 C31 C32 127.2(3) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 H33A 109.5 . .
C34 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C34 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N7 C34 C35 107.3(3) . .
N7 C34 C33 122.3(4) . .
C35 C34 C33 130.3(4) . .
C34 C35 C36 107.5(3) . .
C34 C35 H35 126.2 . .
C36 C35 H35 126.2 . .
N8 C36 C35 108.2(4) . .
N8 C36 C37 124.2(3) . .
C35 C36 C37 127.7(4) . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
N11 C38 Fe1 176.8(3) . .
N10 C39 Fe1 174.9(3) . .
N9 C40 Fe1 177.8(4) . .
C42 C41 C46 120.2(4) . .
C42 C41 H41 119.9 . .
C46 C41 H41 119.9 . .
C43 C42 C41 121.1(4) . .
C43 C42 H42 119.5 . .
C41 C42 H42 119.5 . .
C42 C43 C44 119.9(4) . .
C42 C43 H43 120.0 . .
C44 C43 H43 120.0 . .
C43 C44 C45 120.0(5) . .
C43 C44 H44 120.0 . .
C45 C44 H44 120.0 . .
C46 C45 C44 119.8(4) . .
C46 C45 H45 120.1 . .
C44 C45 H45 120.1 . .
C45 C46 C41 119.0(3) . .
C45 C46 C47 119.5(3) . .
C41 C46 C47 121.5(3) . .
C62 C47 C48 125.1(3) 2_656 .
C62 C47 C46 118.4(3) 2_656 .
C48 C47 C46 116.4(3) . .
N12 C48 C47 125.4(3) . .
N12 C48 C49 109.1(3) . .
C47 C48 C49 125.4(3) . .
C50 C49 C48 108.4(3) . .
C50 C49 H49 125.8 . .
C48 C49 H49 125.8 . .
C49 C50 C51 106.8(3) . .
C49 C50 H50 126.6 . .
C51 C50 H50 126.6 . .
N12 C51 C52 126.2(3) . .
N12 C51 C50 109.2(3) . .
C52 C51 C50 124.5(3) . .
C51 C52 C59 123.6(3) . .
C51 C52 C53 120.8(4) . .
C59 C52 C53 115.1(4) . .
C51 C52 C53' 114.3(4) . .
C59 C52 C53' 121.5(4) . .
C54 C53 C58 120.0 . .
C54 C53 C52 114.0(5) . .
C58 C53 C52 125.9(5) . .
C53 C54 C55 120.0 . .
C53 C54 H54 120.0 . .
C55 C54 H54 120.0 . .
C56 C55 C54 120.0 . .
C56 C55 H55 120.0 . .
C54 C55 H55 120.0 . .
C57 C56 C55 120.0 . .
C57 C56 H56 120.0 . .
C55 C56 H56 120.0 . .
C56 C57 C58 120.0 . .
C56 C57 H57 120.0 . .
C58 C57 H57 120.0 . .
C57 C58 C53 120.0 . .
C57 C58 H58 120.0 . .
C53 C58 H58 120.0 . .
C54' C53' C58' 120.8(8) . .
C54' C53' C52 124.2(7) . .
C58' C53' C52 115.0(8) . .
C55' C54' C53' 119.6(10) . .
C55' C54' H54' 120.2 . .
C53' C54' H54' 120.2 . .
C54' C55' C56' 117.8(10) . .
C54' C55' H55' 121.1 . .
C56' C55' H55' 121.1 . .
C57' C56' C55' 127.5(9) . .
C57' C56' H56' 116.2 . .
C55' C56' H56' 116.2 . .
C56' C57' C58' 112.5(9) . .
C56' C57' H57' 123.7 . .
C58' C57' H57' 123.7 . .
C53' C58' C57' 121.6(8) . .
C53' C58' H58' 119.2 . .
C57' C58' H58' 119.2 . .
N13 C59 C52 126.6(3) . .
N13 C59 C60 109.5(3) . .
C52 C59 C60 123.8(3) . .
C61 C60 C59 107.4(3) . .
C61 C60 H60 126.3 . .
C59 C60 H60 126.3 . .
C60 C61 C62 108.4(3) . .
C60 C61 H61 125.8 . .
C62 C61 H61 125.8 . .
C47 C62 N13 125.8(3) 2_656 .
C47 C62 C61 126.0(3) 2_656 .
N13 C62 C61 108.2(3) . .
C39 Fe1 C38 86.90(14) . .
C39 Fe1 C40 90.65(14) . .
C38 Fe1 C40 84.81(15) . .
C39 Fe1 N6 88.53(11) . .
C38 Fe1 N6 93.02(13) . .
C40 Fe1 N6 177.72(13) . .
C39 Fe1 N8 177.18(12) . .
C38 Fe1 N8 94.14(13) . .
C40 Fe1 N8 92.06(14) . .
N6 Fe1 N8 88.80(11) . .
C39 Fe1 N4 90.08(12) . .
C38 Fe1 N4 174.61(13) . .
C40 Fe1 N4 90.77(13) . .
N6 Fe1 N4 91.37(11) . .
N8 Fe1 N4 89.08(11) . .
N2 Mn1 N2 180.0 . 2_575
N2 Mn1 N1 89.84(10) . .
N2 Mn1 N1 90.17(10) 2_575 .
N2 Mn1 N1 90.16(10) . 2_575
N2 Mn1 N1 89.83(10) 2_575 2_575
N1 Mn1 N1 180.0 . 2_575
N2 Mn1 N10 86.28(10) . .
N2 Mn1 N10 93.73(10) 2_575 .
N1 Mn1 N10 88.00(10) . .
N1 Mn1 N10 92.00(10) 2_575 .
N2 Mn1 N10 93.72(10) . 2_575
N2 Mn1 N10 86.27(10) 2_575 2_575
N1 Mn1 N10 92.00(10) . 2_575
N1 Mn1 N10 88.00(10) 2_575 2_575
N10 Mn1 N10 180.0 . 2_575
N13 Mn2 N13 180.0 2_656 .
N13 Mn2 N12 89.62(10) 2_656 2_656
N13 Mn2 N12 90.38(10) . 2_656
N13 Mn2 N12 90.38(10) 2_656 .
N13 Mn2 N12 89.62(10) . .
N12 Mn2 N12 180.0 2_656 .
N13 Mn2 O1 88.57(10) 2_656 2_656
N13 Mn2 O1 91.43(10) . 2_656
N12 Mn2 O1 87.78(10) 2_656 2_656
N12 Mn2 O1 92.22(10) . 2_656
N13 Mn2 O1 91.43(10) 2_656 .
N13 Mn2 O1 88.57(10) . .
N12 Mn2 O1 92.22(10) 2_656 .
N12 Mn2 O1 87.78(10) . .
O1 Mn2 O1 180.0 2_656 .
C8 N1 C11 106.9(2) . .
C8 N1 Mn1 126.31(19) . .
C11 N1 Mn1 126.68(19) . .
C19 N2 C22 106.5(2) . .
C19 N2 Mn1 127.11(19) . .
C22 N2 Mn1 126.4(2) . .
C24 N3 N4 109.9(3) . .
C24 N3 B1 132.2(3) . .
N4 N3 B1 117.9(3) . .
C26 N4 N3 106.6(3) . .
C26 N4 Fe1 135.5(2) . .
N3 N4 Fe1 117.53(19) . .
C29 N5 N6 109.4(3) . .
C29 N5 B1 131.1(3) . .
N6 N5 B1 119.6(3) . .
C31 N6 N5 106.7(3) . .
C31 N6 Fe1 136.5(2) . .
N5 N6 Fe1 116.7(2) . .
N8 N7 C34 109.8(3) . .
N8 N7 B1 119.4(3) . .
C34 N7 B1 130.4(3) . .
C36 N8 N7 107.1(3) . .
C36 N8 Fe1 135.6(3) . .
N7 N8 Fe1 117.2(2) . .
C39 N10 Mn1 168.8(3) . .
C48 N12 C51 106.5(3) . .
C48 N12 Mn2 126.8(2) . .
C51 N12 Mn2 126.68(19) . .
C59 N13 C62 106.5(2) . .
C59 N13 Mn2 127.2(2) . .
C62 N13 Mn2 126.3(2) . .
C63 O1 Mn2 130.8(10) . .
O1 C63 H63A 109.5 . .
O1 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
O1 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 N5 1.514(5) .
B1 N3 1.545(5) .
B1 N7 1.550(5) .
B1 H1 1.1132 .
C1 C6 1.374(6) .
C1 C2 1.383(7) .
C1 H1A 0.9300 .
C2 C3 1.390(9) .
C2 H2 0.9300 .
C3 C4 1.352(9) .
C3 H3 0.9300 .
C4 C5 1.389(6) .
C4 H4 0.9300 .
C5 C6 1.390(7) .
C5 H5 0.9300 .
C6 C7 1.503(4) .
C7 C22 1.379(5) 2_575
C7 C8 1.388(5) .
C8 N1 1.368(4) .
C8 C9 1.435(4) .
C9 C10 1.344(5) .
C9 H9 0.9300 .
C10 C11 1.452(4) .
C10 H10 0.9300 .
C11 N1 1.377(4) .
C11 C12 1.383(4) .
C12 C19 1.400(4) .
C12 C13 1.504(4) .
C13 C14 1.374(5) .
C13 C18 1.390(5) .
C14 C15 1.417(5) .
C14 H14 0.9300 .
C15 C16 1.353(6) .
C15 H15 0.9300 .
C16 C17 1.374(6) .
C16 H16 0.9300 .
C17 C18 1.357(5) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 N2 1.370(4) .
C19 C20 1.436(5) .
C20 C21 1.339(5) .
C20 H20 0.9300 .
C21 C22 1.436(5) .
C21 H21 0.9300 .
C22 C7 1.379(5) 2_575
C22 N2 1.381(4) .
C23 C24 1.498(5) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 N3 1.333(4) .
C24 C25 1.356(5) .
C25 C26 1.396(5) .
C25 H25 0.9300 .
C26 N4 1.351(4) .
C26 C27 1.483(5) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 C29 1.510(5) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 N5 1.337(4) .
C29 C30 1.369(6) .
C30 C31 1.379(5) .
C30 H30 0.9300 .
C31 N6 1.352(4) .
C31 C32 1.489(5) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34 1.497(6) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 N7 1.357(5) .
C34 C35 1.360(6) .
C35 C36 1.388(5) .
C35 H35 0.9300 .
C36 N8 1.356(5) .
C36 C37 1.483(6) .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 N11 1.156(5) .
C38 Fe1 1.914(4) .
C39 N10 1.148(4) .
C39 Fe1 1.912(3) .
C40 N9 1.121(5) .
C40 Fe1 1.932(4) .
C41 C42 1.370(5) .
C41 C46 1.382(5) .
C41 H41 0.9300 .
C42 C43 1.345(7) .
C42 H42 0.9300 .
C43 C44 1.371(8) .
C43 H43 0.9300 .
C44 C45 1.391(6) .
C44 H44 0.9300 .
C45 C46 1.376(5) .
C45 H45 0.9300 .
C46 C47 1.497(4) .
C47 C62 1.375(5) 2_656
C47 C48 1.398(4) .
C48 N12 1.371(4) .
C48 C49 1.425(5) .
C49 C50 1.339(5) .
C49 H49 0.9300 .
C50 C51 1.439(4) .
C50 H50 0.9300 .
C51 N12 1.378(4) .
C51 C52 1.386(4) .
C52 C59 1.391(5) .
C52 C53 1.462(6) .
C52 C53' 1.608(10) .
C53 C54 1.3900 .
C53 C58 1.3900 .
C54 C55 1.3900 .
C54 H54 0.9300 .
C55 C56 1.3900 .
C55 H55 0.9300 .
C56 C57 1.3900 .
C56 H56 0.9300 .
C57 C58 1.3900 .
C57 H57 0.9300 .
C58 H58 0.9300 .
C53' C54' 1.361(13) .
C53' C58' 1.375(11) .
C54' C55' 1.334(12) .
C54' H54' 0.9300 .
C55' C56' 1.383(14) .
C55' H55' 0.9300 .
C56' C57' 1.328(13) .
C56' H56' 0.9300 .
C57' C58' 1.420(12) .
C57' H57' 0.9300 .
C58' H58' 0.9300 .
C59 N13 1.361(4) .
C59 C60 1.449(4) .
C60 C61 1.322(5) .
C60 H60 0.9300 .
C61 C62 1.441(4) .
C61 H61 0.9300 .
C62 C47 1.375(5) 2_656
C62 N13 1.396(4) .
Fe1 N6 1.997(3) .
Fe1 N8 2.003(3) .
Fe1 N4 2.009(3) .
Mn1 N2 2.016(2) .
Mn1 N2 2.016(2) 2_575
Mn1 N1 2.017(2) .
Mn1 N1 2.017(2) 2_575
Mn1 N10 2.219(3) .
Mn1 N10 2.219(3) 2_575
Mn2 N13 2.008(2) 2_656
Mn2 N13 2.008(2) .
Mn2 N12 2.019(3) 2_656
Mn2 N12 2.019(3) .
Mn2 O1 2.220(2) 2_656
Mn2 O1 2.220(2) .
N3 N4 1.380(4) .
N5 N6 1.384(4) .
N7 N8 1.357(4) .
O1 C63 1.388(10) .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C37 H37C N9 0.96 2.75 3.549(6) 140.6 .
C32 H32C N11 0.96 2.65 3.569(5) 160.6 .
C28 H28B N11 0.96 2.59 3.416(6) 144.6 2_565
C27 H27A N9 0.96 2.82 3.500(6) 128.4 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 -0.8(9) . .
C1 C2 C3 C4 3.1(10) . .
C2 C3 C4 C5 -3.1(10) . .
C3 C4 C5 C6 0.8(10) . .
C2 C1 C6 C5 -1.4(7) . .
C2 C1 C6 C7 -178.0(5) . .
C4 C5 C6 C1 1.4(8) . .
C4 C5 C6 C7 178.1(5) . .
C1 C6 C7 C22 98.2(5) . 2_575
C5 C6 C7 C22 -78.4(5) . 2_575
C1 C6 C7 C8 -83.1(5) . .
C5 C6 C7 C8 100.3(5) . .
C22 C7 C8 N1 2.0(6) 2_575 .
C6 C7 C8 N1 -176.6(3) . .
C22 C7 C8 C9 -177.6(3) 2_575 .
C6 C7 C8 C9 3.8(5) . .
N1 C8 C9 C10 -0.7(4) . .
C7 C8 C9 C10 179.0(3) . .
C8 C9 C10 C11 0.0(4) . .
C9 C10 C11 N1 0.7(4) . .
C9 C10 C11 C12 180.0(3) . .
N1 C11 C12 C19 -0.1(5) . .
C10 C11 C12 C19 -179.2(3) . .
N1 C11 C12 C13 -177.8(3) . .
C10 C11 C12 C13 3.0(5) . .
C11 C12 C13 C14 -72.7(4) . .
C19 C12 C13 C14 109.4(4) . .
C11 C12 C13 C18 108.1(4) . .
C19 C12 C13 C18 -69.8(4) . .
C18 C13 C14 C15 1.2(5) . .
C12 C13 C14 C15 -178.0(3) . .
C13 C14 C15 C16 -0.2(6) . .
C14 C15 C16 C17 -0.1(6) . .
C15 C16 C17 C18 -0.8(6) . .
C16 C17 C18 C13 1.9(6) . .
C14 C13 C18 C17 -2.1(5) . .
C12 C13 C18 C17 177.1(3) . .
C11 C12 C19 N2 -0.5(6) . .
C13 C12 C19 N2 177.3(3) . .
C11 C12 C19 C20 178.5(3) . .
C13 C12 C19 C20 -3.7(5) . .
N2 C19 C20 C21 -1.2(4) . .
C12 C19 C20 C21 179.7(4) . .
C19 C20 C21 C22 -0.1(5) . .
C20 C21 C22 C7 -178.1(4) . 2_575
C20 C21 C22 N2 1.3(4) . .
N3 C24 C25 C26 0.5(5) . .
C23 C24 C25 C26 -177.3(4) . .
C24 C25 C26 N4 -0.1(4) . .
C24 C25 C26 C27 179.9(4) . .
N5 C29 C30 C31 0.4(4) . .
C28 C29 C30 C31 179.0(5) . .
C29 C30 C31 N6 0.1(4) . .
C29 C30 C31 C32 -179.7(4) . .
N7 C34 C35 C36 0.7(5) . .
C33 C34 C35 C36 -177.7(4) . .
C34 C35 C36 N8 -1.4(5) . .
C34 C35 C36 C37 179.1(4) . .
C46 C41 C42 C43 2.0(6) . .
C41 C42 C43 C44 -3.5(7) . .
C42 C43 C44 C45 2.9(9) . .
C43 C44 C45 C46 -0.7(8) . .
C44 C45 C46 C41 -0.9(7) . .
C44 C45 C46 C47 178.9(4) . .
C42 C41 C46 C45 0.2(6) . .
C42 C41 C46 C47 -179.6(3) . .
C45 C46 C47 C62 100.7(4) . 2_656
C41 C46 C47 C62 -79.5(4) . 2_656
C45 C46 C47 C48 -77.3(4) . .
C41 C46 C47 C48 102.6(4) . .
C62 C47 C48 N12 -2.1(5) 2_656 .
C46 C47 C48 N12 175.7(3) . .
C62 C47 C48 C49 176.6(3) 2_656 .
C46 C47 C48 C49 -5.6(5) . .
N12 C48 C49 C50 0.7(4) . .
C47 C48 C49 C50 -178.2(3) . .
C48 C49 C50 C51 -1.5(4) . .
C49 C50 C51 N12 1.9(4) . .
C49 C50 C51 C52 -174.8(3) . .
N12 C51 C52 C59 1.1(6) . .
C50 C51 C52 C59 177.3(3) . .
N12 C51 C52 C53 -169.7(5) . .
C50 C51 C52 C53 6.5(7) . .
N12 C51 C52 C53' 172.2(5) . .
C50 C51 C52 C53' -11.6(6) . .
C51 C52 C53 C54 -78.0(5) . .
C59 C52 C53 C54 110.4(5) . .
C51 C52 C53 C58 99.3(6) . .
C59 C52 C53 C58 -72.3(6) . .
C58 C53 C54 C55 0.0 . .
C52 C53 C54 C55 177.5(6) . .
C53 C54 C55 C56 0.0 . .
C54 C55 C56 C57 0.0 . .
C55 C56 C57 C58 0.0 . .
C56 C57 C58 C53 0.0 . .
C54 C53 C58 C57 0.0 . .
C52 C53 C58 C57 -177.1(7) . .
C51 C52 C53' C54' -71.7(8) . .
C59 C52 C53' C54' 99.6(8) . .
C51 C52 C53' C58' 109.2(7) . .
C59 C52 C53' C58' -79.5(8) . .
C58' C53' C54' C55' 0.9(12) . .
C52 C53' C54' C55' -178.2(8) . .
C53' C54' C55' C56' -3.6(13) . .
C54' C55' C56' C57' 2.6(15) . .
C55' C56' C57' C58' 1.2(14) . .
C54' C53' C58' C57' 3.2(12) . .
C52 C53' C58' C57' -177.7(8) . .
C56' C57' C58' C53' -4.1(12) . .
C51 C52 C59 N13 1.4(6) . .
C53 C52 C59 N13 172.7(5) . .
C53' C52 C59 N13 -169.0(5) . .
C51 C52 C59 C60 179.9(3) . .
C53 C52 C59 C60 -8.9(6) . .
C53' C52 C59 C60 9.4(7) . .
N13 C59 C60 C61 2.3(4) . .
C52 C59 C60 C61 -176.4(4) . .
C59 C60 C61 C62 -1.4(4) . .
C60 C61 C62 C47 178.9(4) . 2_656
C60 C61 C62 N13 0.1(4) . .
C7 C8 N1 C11 -178.6(3) . .
C9 C8 N1 C11 1.1(3) . .
C7 C8 N1 Mn1 -1.4(5) . .
C9 C8 N1 Mn1 178.3(2) . .
C12 C11 N1 C8 179.7(3) . .
C10 C11 N1 C8 -1.1(3) . .
C12 C11 N1 Mn1 2.5(5) . .
C10 C11 N1 Mn1 -178.3(2) . .
C12 C19 N2 C22 -178.9(3) . .
C20 C19 N2 C22 1.9(4) . .
C12 C19 N2 Mn1 -1.4(5) . .
C20 C19 N2 Mn1 179.5(2) . .
C7 C22 N2 C19 177.4(3) 2_575 .
C21 C22 N2 C19 -2.0(4) . .
C7 C22 N2 Mn1 -0.1(5) 2_575 .
C21 C22 N2 Mn1 -179.5(2) . .
C25 C24 N3 N4 -0.8(4) . .
C23 C24 N3 N4 177.3(4) . .
C25 C24 N3 B1 179.9(4) . .
C23 C24 N3 B1 -2.0(6) . .
N5 B1 N3 C24 116.6(4) . .
N7 B1 N3 C24 -126.8(4) . .
N5 B1 N3 N4 -62.6(4) . .
N7 B1 N3 N4 54.0(4) . .
C25 C26 N4 N3 -0.4(4) . .
C27 C26 N4 N3 179.7(3) . .
C25 C26 N4 Fe1 171.7(3) . .
C27 C26 N4 Fe1 -8.3(6) . .
C24 N3 N4 C26 0.7(4) . .
B1 N3 N4 C26 -179.9(3) . .
C24 N3 N4 Fe1 -173.0(2) . .
B1 N3 N4 Fe1 6.4(4) . .
C30 C29 N5 N6 -0.7(4) . .
C28 C29 N5 N6 -179.4(4) . .
C30 C29 N5 B1 179.6(4) . .
C28 C29 N5 B1 0.9(6) . .
N3 B1 N5 C29 -121.2(4) . .
N7 B1 N5 C29 121.9(4) . .
N3 B1 N5 N6 59.2(4) . .
N7 B1 N5 N6 -57.8(4) . .
C30 C31 N6 N5 -0.5(4) . .
C32 C31 N6 N5 179.3(3) . .
C30 C31 N6 Fe1 -179.5(3) . .
C32 C31 N6 Fe1 0.3(5) . .
C29 N5 N6 C31 0.7(4) . .
B1 N5 N6 C31 -179.5(3) . .
C29 N5 N6 Fe1 180.0(2) . .
B1 N5 N6 Fe1 -0.3(4) . .
C35 C34 N7 N8 0.2(4) . .
C33 C34 N7 N8 178.8(4) . .
C35 C34 N7 B1 173.5(4) . .
C33 C34 N7 B1 -8.0(6) . .
N5 B1 N7 N8 56.3(4) . .
N3 B1 N7 N8 -60.6(4) . .
N5 B1 N7 C34 -116.4(4) . .
N3 B1 N7 C34 126.7(4) . .
C35 C36 N8 N7 1.5(4) . .
C37 C36 N8 N7 -179.0(4) . .
C35 C36 N8 Fe1 -176.5(3) . .
C37 C36 N8 Fe1 3.1(6) . .
C34 N7 N8 C36 -1.1(4) . .
B1 N7 N8 C36 -175.2(3) . .
C34 N7 N8 Fe1 177.3(2) . .
B1 N7 N8 Fe1 3.2(4) . .
C47 C48 N12 C51 179.4(3) . .
C49 C48 N12 C51 0.5(3) . .
C47 C48 N12 Mn2 -2.8(5) . .
C49 C48 N12 Mn2 178.3(2) . .
C52 C51 N12 C48 175.2(3) . .
C50 C51 N12 C48 -1.5(4) . .
C52 C51 N12 Mn2 -2.6(5) . .
C50 C51 N12 Mn2 -179.3(2) . .
C52 C59 N13 C62 176.5(3) . .
C60 C59 N13 C62 -2.1(4) . .
C52 C59 N13 Mn2 -2.2(5) . .
C60 C59 N13 Mn2 179.2(2) . .
C47 C62 N13 C59 -177.5(3) 2_656 .
C61 C62 N13 C59 1.3(4) . .
C47 C62 N13 Mn2 1.2(5) 2_656 .
C61 C62 N13 Mn2 180.0(2) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 18 1 ' '
2 0.500 0.500 1.000 692 127 ' '
3 0.500 0.500 0.500 15 1 ' '
