# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1417664'
_audit_update_record             
;
2015-10-19 deposited with the CCDC.
2015-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C126 H108 B2 Fe2 Mn2 N26 O2'
_chemical_formula_weight         2261.58

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.471(3)
_cell_length_b                   14.060(3)
_cell_length_c                   18.498(4)
_cell_angle_alpha                106.035(3)
_cell_angle_beta                 103.800(3)
_cell_angle_gamma                92.507(3)
_cell_volume                     3247.3(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7064
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      25.38

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_F_000             1174
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.466
_shelx_estimated_absorpt_T_min   0.885
_shelx_estimated_absorpt_T_max   0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8847
_exptl_absorpt_correction_T_max  0.9046
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25112
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.187
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             11956
_reflns_number_gt                8845
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

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 ' '
_platon_squeeze_details          
;
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond Verson 3.2k'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1199P)²+0.1358P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11956
_refine_ls_number_parameters     768
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.2004
_refine_ls_wR_factor_gt          0.1879
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001

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 . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
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_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
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_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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
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_
_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 .

_refine_diff_density_max         0.794
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.068

_shelxl_version_number           2014/6

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1417665'
_audit_update_record             
;
2015-10-19 deposited with the CCDC.
2015-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C114 H82.55 B2 Cr2 Mn2 N26 O2.28'
_chemical_formula_weight         2088.50

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.758(3)
_cell_length_b                   12.4162(17)
_cell_length_c                   22.828(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.308(2)
_cell_angle_gamma                90
_cell_volume                     5401.5(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8525
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      26.47

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_F_000             2149
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.487
_shelx_estimated_absorpt_T_min   0.880
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8798
_exptl_absorpt_correction_T_max  0.9132
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40604
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.850
_diffrn_reflns_theta_max         25.509
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10006
_reflns_number_gt                7765
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

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 0.215 -0.303 0.328 190 37 ' '
2 0.215 -0.198 0.828 190 37 ' '
3 0.785 0.197 0.172 190 37 ' '
4 0.785 0.302 0.672 190 37 ' '
5 0.906 0.217 0.400 7 0 ' '
6 0.906 0.283 0.900 7 0 ' '
7 0.094 0.717 0.100 7 1 ' '
8 0.094 0.783 0.600 7 1 ' '
_platon_squeeze_details          
;
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond Verson 3.2k'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0907P)²+7.3611P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10006
_refine_ls_number_parameters     662
_refine_ls_number_restraints     307
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1843
_refine_ls_wR_factor_gt          0.1737
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.149
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.8197(2) 0.4541(4) -0.0487(2) 0.0421(8) Uani 1 1 d . U . . .
H1 H 0.8168 0.3870 -0.0718 0.051 Uiso 1 1 calc R U . . .
C1 C 0.9321(3) 1.1251(4) 0.2219(2) 0.0554(11) Uani 1 1 d . . . . .
H1A H 0.9096 1.0600 0.2093 0.067 Uiso 1 1 calc R U . . .
C2AA C 0.9249(3) 1.1738(5) 0.2748(2) 0.0650(14) Uani 1 1 d . . . . .
H2AA H 0.8967 1.1416 0.2966 0.078 Uiso 1 1 calc R U . . .
C3 C 0.9580(3) 1.2669(5) 0.2950(2) 0.0635(14) Uani 1 1 d . . . . .
H3 H 0.9519 1.3001 0.3297 0.076 Uiso 1 1 calc R U . . .
C1AA C 1.0002(3) 1.3107(5) 0.2637(3) 0.0777(17) Uani 1 1 d . . . . .
H1AA H 1.0247 1.3735 0.2781 0.093 Uiso 1 1 calc R U . . .
C0AA C 1.0080(3) 1.2646(4) 0.2110(2) 0.0614(13) Uani 1 1 d . . . . .
H0AA H 1.0379 1.2964 0.1907 0.074 Uiso 1 1 calc R U . . .
C6 C 0.97227(18) 1.1723(3) 0.18772(16) 0.0337(8) Uani 1 1 d . . . . .
C7 C 0.98073(17) 1.1203(3) 0.13093(15) 0.0286(7) Uani 1 1 d . . . . .
C8 C 0.92518(16) 1.1265(3) 0.07869(14) 0.0262(7) Uani 1 1 d . . . . .
C9 C 0.85997(19) 1.1790(3) 0.07535(17) 0.0359(8) Uani 1 1 d . . . . .
H9 H 0.8472 1.2129 0.1072 0.043 Uiso 1 1 calc R U . . .
C10 C 0.82042(18) 1.1706(3) 0.01785(16) 0.0334(8) Uani 1 1 d . . . . .
H10 H 0.7755 1.1985 0.0026 0.040 Uiso 1 1 calc R U . . .
C11 C 0.85943(16) 1.1114(3) -0.01585(15) 0.0255(7) Uani 1 1 d . . . . .
C12 C 1.04394(16) 1.0686(3) 0.13362(14) 0.0253(7) Uani 1 1 d . . . . .
C13 C 1.10097(17) 1.0602(3) 0.18691(15) 0.0309(7) Uani 1 1 d . . . . .
H13 H 1.1028 1.0890 0.2249 0.037 Uiso 1 1 calc R U . . .
C14 C 1.15180(17) 1.0024(3) 0.17163(15) 0.0299(7) Uani 1 1 d . . . . .
H14 H 1.1954 0.9850 0.1972 0.036 Uiso 1 1 calc R U . . .
C15 C 1.12639(16) 0.9733(3) 0.10945(14) 0.0252(7) Uani 1 1 d . . . . .
C16 C 1.16448(16) 0.9138(3) 0.07682(15) 0.0260(7) Uani 1 1 d . . . . .
C17 C 1.23636(17) 0.8756(3) 0.11072(15) 0.0290(7) Uani 1 1 d . . . . .
C18 C 1.2444(2) 0.7962(3) 0.15460(17) 0.0392(9) Uani 1 1 d . . . . .
H18 H 1.2051 0.7677 0.1642 0.047 Uiso 1 1 calc R U . . .
C19 C 1.3110(2) 0.7588(4) 0.1844(2) 0.0515(11) Uani 1 1 d . . . . .
H19 H 1.3163 0.7058 0.2141 0.062 Uiso 1 1 calc R U . . .
C20 C 1.3688(2) 0.8004(4) 0.1698(2) 0.0559(12) Uani 1 1 d . . . . .
H20 H 1.4132 0.7741 0.1889 0.067 Uiso 1 1 calc R U . . .
C21 C 1.3615(2) 0.8801(4) 0.12752(19) 0.0519(11) Uani 1 1 d . . . . .
H21 H 1.4010 0.9088 0.1185 0.062 Uiso 1 1 calc R U . . .
C22 C 1.29535(18) 0.9186(3) 0.09788(17) 0.0390(9) Uani 1 1 d . . . . .
H22 H 1.2907 0.9734 0.0693 0.047 Uiso 1 1 calc R U . . .
C23 C 0.6633(2) 0.4451(4) 0.0119(3) 0.0643(10) Uani 1 1 d . U . . .
H23 H 0.6224 0.4174 0.0190 0.077 Uiso 1 1 calc R U . . .
C24 C 0.7020(2) 0.4008(4) -0.0219(3) 0.0607(9) Uani 1 1 d . U . . .
H24 H 0.6923 0.3363 -0.0432 0.073 Uiso 1 1 calc R U . . .
N25 N 0.75728(16) 0.4656(3) -0.02010(14) 0.038 Uani 1 1 d . U . . .
N26 N 0.81845(15) 0.5540(2) -0.08970(13) 0.034 Uani 1 1 d . U . . .
C27 C 0.8167(3) 0.5635(5) -0.1486(2) 0.067 Uani 1 1 d . U . . .
H27 H 0.8124 0.5065 -0.1758 0.080 Uiso 1 1 calc R U . . .
C28 C 0.8220(3) 0.6684(5) -0.1626(2) 0.0659(9) Uani 1 1 d . U . . .
H28 H 0.8225 0.6973 -0.2001 0.079 Uiso 1 1 calc R U . . .
N29 N 0.88761(15) 0.4599(3) 0.00268(13) 0.033 Uani 1 1 d . U . . .
C30 C 0.9414(2) 0.3901(4) 0.0199(2) 0.057 Uani 1 1 d . U . . .
H30 H 0.9451 0.3243 0.0015 0.069 Uiso 1 1 calc R U . . .
C31 C 0.9889(3) 0.4315(4) 0.0681(2) 0.063 Uani 1 1 d . U . . .
H31 H 1.0312 0.4004 0.0890 0.075 Uiso 1 1 calc R U . . .
C32 C 0.57806(19) -0.2220(3) 0.23637(15) 0.0348(8) Uani 1 1 d . . . . .
H32 H 0.5370 -0.1869 0.2381 0.042 Uiso 1 1 calc R U . . .
C33 C 0.6145(2) -0.2849(3) 0.28507(17) 0.0427(9) Uani 1 1 d . . . . .
H33 H 0.5973 -0.2919 0.3191 0.051 Uiso 1 1 calc R U . . .
C34 C 0.6754(2) -0.3365(3) 0.28345(18) 0.0455(10) Uani 1 1 d . . . . .
H34 H 0.6991 -0.3789 0.3160 0.055 Uiso 1 1 calc R U . . .
C35 C 0.7011(2) -0.3253(3) 0.23359(19) 0.0434(9) Uani 1 1 d . . . . .
H35 H 0.7426 -0.3596 0.2325 0.052 Uiso 1 1 calc R U . . .
C36 C 0.66521(18) -0.2630(3) 0.18467(16) 0.0355(8) Uani 1 1 d . . . . .
H36 H 0.6831 -0.2555 0.1511 0.043 Uiso 1 1 calc R U . . .
C37 C 0.60296(18) -0.2116(3) 0.18532(15) 0.0305(7) Uani 1 1 d . . . . .
C38 C 0.56529(17) -0.1472(3) 0.13065(14) 0.0276(7) Uani 1 1 d . . . . .
C39 C 0.54533(17) -0.2026(3) 0.07544(15) 0.0268(7) Uani 1 1 d . . . . .
C40 C 0.54852(19) -0.3170(3) 0.06942(15) 0.0311(7) Uani 1 1 d . . . . .
H40 H 0.5620 -0.3665 0.1009 0.037 Uiso 1 1 calc R U . . .
C41 C 0.52836(19) -0.3396(3) 0.00964(16) 0.0322(8) Uani 1 1 d . . . . .
H41 H 0.5248 -0.4078 -0.0078 0.039 Uiso 1 1 calc R U . . .
C42 C 0.51347(17) -0.2392(3) -0.02211(15) 0.0272(7) Uani 1 1 d . . . . .
C43 C 0.55552(17) -0.0374(3) 0.13649(14) 0.0267(7) Uani 1 1 d . . . . .
C44 C 0.5733(2) 0.0211(3) 0.19239(15) 0.0352(8) Uani 1 1 d . . . . .
H44 H 0.5952 -0.0069 0.2305 0.042 Uiso 1 1 calc R U . . .
C45 C 0.5529(2) 0.1235(3) 0.18015(15) 0.0349(8) Uani 1 1 d . . . . .
H45 H 0.5561 0.1785 0.2084 0.042 Uiso 1 1 calc R U . . .
C46 C 0.52526(17) 0.1328(3) 0.11610(15) 0.0281(7) Uani 1 1 d . . . . .
C47 C 0.50479(18) 0.2294(3) 0.08512(15) 0.0293(7) Uani 1 1 d D . . . .
C48 C 0.5059(6) 0.3310(6) 0.1213(5) 0.0407(10) Uani 0.4901 1 d DG U P A 1
C49 C 0.5696(5) 0.3625(6) 0.1601(5) 0.0443(10) Uani 0.4901 1 d G U P A 1
H49 H 0.6097 0.3216 0.1628 0.053 Uiso 0.4901 1 calc R U P A 1
C50 C 0.5732(3) 0.4553(5) 0.1949(3) 0.0459(11) Uani 0.4901 1 d G U P A 1
H50 H 0.6158 0.4764 0.2209 0.055 Uiso 0.4901 1 calc R U P A 1
C51 C 0.5133(3) 0.5164(4) 0.1910(3) 0.0459(11) Uani 0.4901 1 d G U P A 1
H51 H 0.5157 0.5784 0.2143 0.055 Uiso 0.4901 1 calc R U P A 1
C52 C 0.4496(3) 0.4849(5) 0.1521(3) 0.0448(11) Uani 0.4901 1 d G U P A 1
H52 H 0.4095 0.5258 0.1495 0.054 Uiso 0.4901 1 calc R U P A 1
C53 C 0.4459(5) 0.3921(6) 0.1173(4) 0.0423(10) Uani 0.4901 1 d G U P A 1
H53 H 0.4033 0.3710 0.0913 0.051 Uiso 0.4901 1 calc R U P A 1
C54 C 0.90622(18) 0.7851(3) 0.03026(16) 0.0322(8) Uani 1 1 d . . . . .
C55 C 0.7511(2) 0.7873(3) 0.00929(18) 0.0406(9) Uani 1 1 d . . . . .
C56 C 0.8357(2) 0.6823(4) 0.1171(2) 0.0520(11) Uani 1 1 d . . . . .
C57 C 0.6551(4) 0.0970(8) 0.0382(4) 0.103(3) Uani 0.8628 1 d . U P B 1
H57A H 0.6438 0.1666 0.0200 0.155 Uiso 0.8628 1 calc R U P B 1
H57B H 0.7035 0.0809 0.0415 0.155 Uiso 0.8628 1 calc R U P B 1
H57C H 0.6472 0.0968 0.0780 0.155 Uiso 0.8628 1 calc R U P B 1
Cr1 Cr 0.82894(3) 0.67085(5) 0.02555(3) 0.03186(16) Uani 1 1 d . . . . .
Mn1 Mn 1.0000 1.0000 0.0000 0.02097(17) Uani 1 2 d S . P . .
Mn2 Mn 0.5000 0.0000 0.0000 0.02237(17) Uani 1 2 d S . P B .
N1 N 0.82355(17) 0.6540(3) -0.06460(15) 0.0419(7) Uani 1 1 d . U . . .
C2 C 0.8268(3) 0.7233(5) -0.1088(3) 0.071 Uani 1 1 d . U . . .
H2 H 0.8315 0.7975 -0.1040 0.086 Uiso 1 1 calc R U . . .
N3 N 0.90017(16) 0.5465(3) 0.04007(15) 0.0398(6) Uani 1 1 d . U . . .
C4 C 0.9622(2) 0.5295(4) 0.0804(2) 0.0504(8) Uani 1 1 d . U . . .
H4 H 0.9839 0.5762 0.1116 0.060 Uiso 1 1 calc R U . . .
C5 C 0.6964(2) 0.5397(4) 0.0341(2) 0.0563(9) Uani 1 1 d . U . . .
H5 H 0.6809 0.5877 0.0590 0.068 Uiso 1 1 calc R U . . .
N6 N 0.75383(16) 0.5525(3) 0.01483(17) 0.0449(7) Uani 1 1 d . U . . .
N7 N 0.94828(16) 0.8476(2) 0.02753(14) 0.0347(7) Uani 1 1 d . . . . .
N8 N 0.7065(2) 0.8489(3) 0.0015(2) 0.0597(10) Uani 1 1 d . . . . .
N9 N 0.8373(2) 0.6894(5) 0.1677(2) 0.0801(15) Uani 1 1 d . . . . .
N10 N 1.06017(13) 1.0147(2) 0.08603(11) 0.0236(6) Uani 1 1 d . . . . .
N11 N 0.92431(13) 1.0856(2) 0.02214(12) 0.0247(6) Uani 1 1 d . . . . .
N12 N 0.52109(14) -0.1558(2) 0.01898(12) 0.0256(6) Uani 1 1 d . . . . .
N13 N 0.52643(14) 0.0330(2) 0.08951(12) 0.0246(6) Uani 1 1 d . . . . .
O1 O 0.61349(13) 0.0208(2) 0.00292(12) 0.038 Uani 1 1 d . . . . .
O0AA O 0.6752(10) 0.1886(16) 0.0799(9) 0.041(4) Uani 0.1372 1 d . U P C 2
C48A C 0.4990(6) 0.3297(5) 0.1203(5) 0.0405(10) Uani 0.5099 1 d DG U P A 2
C49A C 0.5565(4) 0.3815(6) 0.1582(4) 0.0436(10) Uani 0.5099 1 d G U P A 2
H49A H 0.6012 0.3524 0.1641 0.052 Uiso 0.5099 1 calc R U P A 2
C50A C 0.5472(3) 0.4766(5) 0.1872(3) 0.0450(11) Uani 0.5099 1 d G U P A 2
H50A H 0.5856 0.5113 0.2125 0.054 Uiso 0.5099 1 calc R U P A 2
C51A C 0.4804(3) 0.5200(4) 0.1783(3) 0.0457(11) Uani 0.5099 1 d G U P A 2
H51A H 0.4741 0.5837 0.1977 0.055 Uiso 0.5099 1 calc R U P A 2
C52A C 0.4229(3) 0.4682(5) 0.1404(3) 0.0453(11) Uani 0.5099 1 d G U P A 2
H52A H 0.3782 0.4973 0.1345 0.054 Uiso 0.5099 1 calc R U P A 2
C53A C 0.4322(5) 0.3731(6) 0.1114(4) 0.0428(10) Uani 0.5099 1 d G U P A 2
H53A H 0.3937 0.3384 0.0861 0.051 Uiso 0.5099 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
B1 N29 1.533(5) . ?
B1 N25 1.546(6) . ?
B1 N26 1.550(6) . ?
B1 H1 0.9800 . ?
C1 C6 1.381(6) . ?
C1 C2AA 1.391(6) . ?
C1 H1A 0.9300 . ?
C2AA C3 1.348(8) . ?
C2AA H2AA 0.9300 . ?
C3 C1AA 1.347(8) . ?
C3 H3 0.9300 . ?
C1AA C0AA 1.378(7) . ?
C1AA H1AA 0.9300 . ?
C0AA C6 1.377(6) . ?
C0AA H0AA 0.9300 . ?
C6 C7 1.496(5) . ?
C7 C12 1.391(5) . ?
C7 C8 1.393(5) . ?
C8 N11 1.383(4) . ?
C8 C9 1.428(5) . ?
C9 C10 1.343(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.428(5) . ?
C10 H10 0.9300 . ?
C11 C16 1.382(5) 3_775 ?
C11 N11 1.383(4) . ?
C12 N10 1.383(4) . ?
C12 C13 1.427(4) . ?
C13 C14 1.353(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.422(5) . ?
C14 H14 0.9300 . ?
C15 N10 1.376(4) . ?
C15 C16 1.401(5) . ?
C16 C11 1.382(5) 3_775 ?
C16 C17 1.504(4) . ?
C17 C22 1.382(5) . ?
C17 C18 1.384(5) . ?
C18 C19 1.392(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.371(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.364(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.388(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.339(8) . ?
C23 C5 1.374(7) . ?
C23 H23 0.9300 . ?
C24 N25 1.349(5) . ?
C24 H24 0.9300 . ?
N25 N6 1.354(5) . ?
N26 C27 1.341(6) . ?
N26 N1 1.361(4) . ?
C27 C28 1.351(7) . ?
C27 H27 0.9300 . ?
C28 C2 1.387(8) . ?
C28 H28 0.9300 . ?
N29 C30 1.347(6) . ?
N29 N3 1.354(5) . ?
C30 C31 1.346(7) . ?
C30 H30 0.9300 . ?
C31 C4 1.384(7) . ?
C31 H31 0.9300 . ?
C32 C37 1.386(5) . ?
C32 C33 1.393(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.373(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.370(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.390(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.389(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.503(4) . ?
C38 C43 1.388(5) . ?
C38 C39 1.398(5) . ?
C39 N12 1.379(4) . ?
C39 C40 1.430(5) . ?
C40 C41 1.347(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.433(5) . ?
C41 H41 0.9300 . ?
C42 N12 1.379(4) . ?
C42 C47 1.393(5) 3_655 ?
C43 N13 1.386(4) . ?
C43 C44 1.429(5) . ?
C44 C45 1.341(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.424(5) . ?
C45 H45 0.9300 . ?
C46 N13 1.383(4) . ?
C46 C47 1.397(5) . ?
C47 C42 1.393(5) 3_655 ?
C47 C48A 1.502(5) . ?
C47 C48 1.505(5) . ?
C48 C49 1.3900 . ?
C48 C53 1.3900 . ?
C49 C50 1.3900 . ?
C49 H49 0.9300 . ?
C50 C51 1.3900 . ?
C50 H50 0.9300 . ?
C51 C52 1.3900 . ?
C51 H51 0.9300 . ?
C52 C53 1.3900 . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 N7 1.151(5) . ?
C54 Cr1 2.066(4) . ?
C55 N8 1.145(5) . ?
C55 Cr1 2.071(4) . ?
C56 N9 1.150(6) . ?
C56 Cr1 2.064(5) . ?
C57 O1 1.367(8) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
Cr1 N1 2.043(3) . ?
Cr1 N3 2.056(3) . ?
Cr1 N6 2.056(3) . ?
Mn1 N11 2.005(3) . ?
Mn1 N11 2.005(3) 3_775 ?
Mn1 N10 2.018(3) . ?
Mn1 N10 2.018(3) 3_775 ?
Mn1 N7 2.315(3) 3_775 ?
Mn1 N7 2.315(3) . ?
Mn2 N12 2.002(3) . ?
Mn2 N12 2.002(3) 3_655 ?
Mn2 N13 2.013(3) . ?
Mn2 N13 2.013(3) 3_655 ?
Mn2 O1 2.241(2) . ?
Mn2 O1 2.241(2) 3_655 ?
N1 C2 1.339(7) . ?
C2 H2 0.9300 . ?
N3 C4 1.341(5) . ?
C4 H4 0.9300 . ?
C5 N6 1.330(5) . ?
C5 H5 0.9300 . ?
C48A C49A 1.3900 . ?
C48A C53A 1.3900 . ?
C49A C50A 1.3900 . ?
C49A H49A 0.9300 . ?
C50A C51A 1.3900 . ?
C50A H50A 0.9300 . ?
C51A C52A 1.3900 . ?
C51A H51A 0.9300 . ?
C52A C53A 1.3900 . ?
C52A H52A 0.9300 . ?
C53A H53A 0.9300 . ?

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
N29 B1 N25 107.9(3) . . ?
N29 B1 N26 107.2(3) . . ?
N25 B1 N26 107.1(3) . . ?
N29 B1 H1 111.5 . . ?
N25 B1 H1 111.5 . . ?
N26 B1 H1 111.5 . . ?
C6 C1 C2AA 120.7(5) . . ?
C6 C1 H1A 119.6 . . ?
C2AA C1 H1A 119.6 . . ?
C3 C2AA C1 121.2(5) . . ?
C3 C2AA H2AA 119.4 . . ?
C1 C2AA H2AA 119.4 . . ?
C1AA C3 C2AA 118.5(4) . . ?
C1AA C3 H3 120.7 . . ?
C2AA C3 H3 120.7 . . ?
C3 C1AA C0AA 121.5(5) . . ?
C3 C1AA H1AA 119.3 . . ?
C0AA C1AA H1AA 119.3 . . ?
C6 C0AA C1AA 121.2(5) . . ?
C6 C0AA H0AA 119.4 . . ?
C1AA C0AA H0AA 119.4 . . ?
C0AA C6 C1 116.6(4) . . ?
C0AA C6 C7 122.0(4) . . ?
C1 C6 C7 121.2(4) . . ?
C12 C7 C8 123.9(3) . . ?
C12 C7 C6 117.7(3) . . ?
C8 C7 C6 118.3(3) . . ?
N11 C8 C7 126.2(3) . . ?
N11 C8 C9 109.2(3) . . ?
C7 C8 C9 124.5(3) . . ?
C10 C9 C8 107.5(3) . . ?
C10 C9 H9 126.3 . . ?
C8 C9 H9 126.3 . . ?
C9 C10 C11 108.0(3) . . ?
C9 C10 H10 126.0 . . ?
C11 C10 H10 126.0 . . ?
C16 C11 N11 126.3(3) 3_775 . ?
C16 C11 C10 124.7(3) 3_775 . ?
N11 C11 C10 108.9(3) . . ?
N10 C12 C7 125.4(3) . . ?
N10 C12 C13 109.9(3) . . ?
C7 C12 C13 124.7(3) . . ?
C14 C13 C12 106.9(3) . . ?
C14 C13 H13 126.5 . . ?
C12 C13 H13 126.5 . . ?
C13 C14 C15 107.6(3) . . ?
C13 C14 H14 126.2 . . ?
C15 C14 H14 126.2 . . ?
N10 C15 C16 125.4(3) . . ?
N10 C15 C14 110.0(3) . . ?
C16 C15 C14 124.6(3) . . ?
C11 C16 C15 124.5(3) 3_775 . ?
C11 C16 C17 118.2(3) 3_775 . ?
C15 C16 C17 117.4(3) . . ?
C22 C17 C18 119.1(3) . . ?
C22 C17 C16 120.2(3) . . ?
C18 C17 C16 120.6(3) . . ?
C17 C18 C19 120.3(4) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 119.7(4) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C19 120.4(4) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.3(4) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 120.1(4) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C5 105.9(4) . . ?
C24 C23 H23 127.0 . . ?
C5 C23 H23 127.0 . . ?
C23 C24 N25 108.6(4) . . ?
C23 C24 H24 125.7 . . ?
N25 C24 H24 125.7 . . ?
C24 N25 N6 109.1(4) . . ?
C24 N25 B1 131.4(4) . . ?
N6 N25 B1 119.4(3) . . ?
C27 N26 N1 108.7(4) . . ?
C27 N26 B1 132.0(4) . . ?
N1 N26 B1 119.2(3) . . ?
N26 C27 C28 109.8(5) . . ?
N26 C27 H27 125.1 . . ?
C28 C27 H27 125.1 . . ?
C27 C28 C2 104.8(5) . . ?
C27 C28 H28 127.6 . . ?
C2 C28 H28 127.6 . . ?
C30 N29 N3 109.1(3) . . ?
C30 N29 B1 131.0(4) . . ?
N3 N29 B1 119.8(3) . . ?
C31 C30 N29 108.6(5) . . ?
C31 C30 H30 125.7 . . ?
N29 C30 H30 125.7 . . ?
C30 C31 C4 106.3(5) . . ?
C30 C31 H31 126.9 . . ?
C4 C31 H31 126.9 . . ?
C37 C32 C33 120.0(3) . . ?
C37 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.8(4) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C35 C34 C33 119.6(3) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.1(4) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C37 C36 C35 120.8(4) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C32 C37 C36 118.6(3) . . ?
C32 C37 C38 122.7(3) . . ?
C36 C37 C38 118.7(3) . . ?
C43 C38 C39 123.8(3) . . ?
C43 C38 C37 119.6(3) . . ?
C39 C38 C37 116.5(3) . . ?
N12 C39 C38 125.5(3) . . ?
N12 C39 C40 110.0(3) . . ?
C38 C39 C40 124.5(3) . . ?
C41 C40 C39 107.2(3) . . ?
C41 C40 H40 126.4 . . ?
C39 C40 H40 126.4 . . ?
C40 C41 C42 107.3(3) . . ?
C40 C41 H41 126.4 . . ?
C42 C41 H41 126.4 . . ?
N12 C42 C47 126.1(3) . 3_655 ?
N12 C42 C41 109.8(3) . . ?
C47 C42 C41 124.1(3) 3_655 . ?
N13 C43 C38 125.8(3) . . ?
N13 C43 C44 108.9(3) . . ?
C38 C43 C44 125.2(3) . . ?
C45 C44 C43 107.8(3) . . ?
C45 C44 H44 126.1 . . ?
C43 C44 H44 126.1 . . ?
C44 C45 C46 107.7(3) . . ?
C44 C45 H45 126.2 . . ?
C46 C45 H45 126.2 . . ?
N13 C46 C47 125.7(3) . . ?
N13 C46 C45 109.4(3) . . ?
C47 C46 C45 124.8(3) . . ?
C42 C47 C46 124.0(3) 3_655 . ?
C42 C47 C48A 116.4(5) 3_655 . ?
C46 C47 C48A 119.6(5) . . ?
C42 C47 C48 117.1(5) 3_655 . ?
C46 C47 C48 118.8(5) . . ?
C49 C48 C53 120.0 . . ?
C49 C48 C47 117.8(7) . . ?
C53 C48 C47 122.2(7) . . ?
C48 C49 C50 120.0 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C48 120.0 . . ?
C52 C53 H53 120.0 . . ?
C48 C53 H53 120.0 . . ?
N7 C54 Cr1 174.0(3) . . ?
N8 C55 Cr1 177.1(4) . . ?
N9 C56 Cr1 177.8(4) . . ?
O1 C57 H57A 109.5 . . ?
O1 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O1 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N1 Cr1 N3 86.40(13) . . ?
N1 Cr1 N6 87.88(14) . . ?
N3 Cr1 N6 85.67(13) . . ?
N1 Cr1 C56 177.97(17) . . ?
N3 Cr1 C56 91.71(16) . . ?
N6 Cr1 C56 91.26(16) . . ?
N1 Cr1 C54 87.93(14) . . ?
N3 Cr1 C54 92.41(13) . . ?
N6 Cr1 C54 175.49(15) . . ?
C56 Cr1 C54 92.88(16) . . ?
N1 Cr1 C55 92.98(15) . . ?
N3 Cr1 C55 175.60(14) . . ?
N6 Cr1 C55 89.95(14) . . ?
C56 Cr1 C55 88.86(17) . . ?
C54 Cr1 C55 91.92(15) . . ?
N11 Mn1 N11 180.0 . 3_775 ?
N11 Mn1 N10 89.64(10) . . ?
N11 Mn1 N10 90.37(10) 3_775 . ?
N11 Mn1 N10 90.36(10) . 3_775 ?
N11 Mn1 N10 89.63(10) 3_775 3_775 ?
N10 Mn1 N10 180.00(14) . 3_775 ?
N11 Mn1 N7 92.72(11) . 3_775 ?
N11 Mn1 N7 87.28(11) 3_775 3_775 ?
N10 Mn1 N7 90.07(11) . 3_775 ?
N10 Mn1 N7 89.93(11) 3_775 3_775 ?
N11 Mn1 N7 87.28(11) . . ?
N11 Mn1 N7 92.72(11) 3_775 . ?
N10 Mn1 N7 89.93(11) . . ?
N10 Mn1 N7 90.07(11) 3_775 . ?
N7 Mn1 N7 180.0 3_775 . ?
N12 Mn2 N12 180.0 . 3_655 ?
N12 Mn2 N13 89.64(11) . . ?
N12 Mn2 N13 90.36(11) 3_655 . ?
N12 Mn2 N13 90.36(11) . 3_655 ?
N12 Mn2 N13 89.64(11) 3_655 3_655 ?
N13 Mn2 N13 180.0 . 3_655 ?
N12 Mn2 O1 87.44(10) . . ?
N12 Mn2 O1 92.55(10) 3_655 . ?
N13 Mn2 O1 87.53(10) . . ?
N13 Mn2 O1 92.47(10) 3_655 . ?
N12 Mn2 O1 92.55(10) . 3_655 ?
N12 Mn2 O1 87.45(10) 3_655 3_655 ?
N13 Mn2 O1 92.47(10) . 3_655 ?
N13 Mn2 O1 87.54(10) 3_655 3_655 ?
O1 Mn2 O1 180.0 . 3_655 ?
C2 N1 N26 106.4(4) . . ?
C2 N1 Cr1 133.8(3) . . ?
N26 N1 Cr1 119.7(2) . . ?
N1 C2 C28 110.3(5) . . ?
N1 C2 H2 124.9 . . ?
C28 C2 H2 124.9 . . ?
C4 N3 N29 106.8(3) . . ?
C4 N3 Cr1 133.8(3) . . ?
N29 N3 Cr1 119.4(2) . . ?
N3 C4 C31 109.1(4) . . ?
N3 C4 H4 125.4 . . ?
C31 C4 H4 125.4 . . ?
N6 C5 C23 110.2(5) . . ?
N6 C5 H5 124.9 . . ?
C23 C5 H5 124.9 . . ?
C5 N6 N25 106.2(4) . . ?
C5 N6 Cr1 134.3(3) . . ?
N25 N6 Cr1 119.5(2) . . ?
C54 N7 Mn1 160.5(3) . . ?
C15 N10 C12 105.6(3) . . ?
C15 N10 Mn1 126.9(2) . . ?
C12 N10 Mn1 127.5(2) . . ?
C11 N11 C8 106.3(3) . . ?
C11 N11 Mn1 126.5(2) . . ?
C8 N11 Mn1 127.1(2) . . ?
C42 N12 C39 105.5(3) . . ?
C42 N12 Mn2 126.8(2) . . ?
C39 N12 Mn2 127.6(2) . . ?
C46 N13 C43 106.1(3) . . ?
C46 N13 Mn2 126.8(2) . . ?
C43 N13 Mn2 126.9(2) . . ?
C57 O1 Mn2 122.6(4) . . ?
C49A C48A C53A 120.0 . . ?
C49A C48A C47 123.4(6) . . ?
C53A C48A C47 116.5(6) . . ?
C50A C49A C48A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C51A C50A C49A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C50A C51A C52A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C52A C51A H51A 120.0 . . ?
C51A C52A C53A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C52A C53A C48A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C48A C53A H53A 120.0 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2AA C3 -1.5(8) . . . . ?
C1 C2AA C3 C1AA -1.9(8) . . . . ?
C2AA C3 C1AA C0AA 2.3(9) . . . . ?
C3 C1AA C0AA C6 0.7(9) . . . . ?
C1AA C0AA C6 C1 -3.9(7) . . . . ?
C1AA C0AA C6 C7 -179.2(5) . . . . ?
C2AA C1 C6 C0AA 4.3(7) . . . . ?
C2AA C1 C6 C7 179.6(4) . . . . ?
C0AA C6 C7 C12 71.2(5) . . . . ?
C1 C6 C7 C12 -103.9(4) . . . . ?
C0AA C6 C7 C8 -108.8(5) . . . . ?
C1 C6 C7 C8 76.2(5) . . . . ?
C12 C7 C8 N11 -1.5(6) . . . . ?
C6 C7 C8 N11 178.5(3) . . . . ?
C12 C7 C8 C9 179.8(3) . . . . ?
C6 C7 C8 C9 -0.2(5) . . . . ?
N11 C8 C9 C10 -0.3(4) . . . . ?
C7 C8 C9 C10 178.6(3) . . . . ?
C8 C9 C10 C11 0.8(4) . . . . ?
C9 C10 C11 C16 179.7(3) . . . 3_775 ?
C9 C10 C11 N11 -1.1(4) . . . . ?
C8 C7 C12 N10 -1.4(6) . . . . ?
C6 C7 C12 N10 178.7(3) . . . . ?
C8 C7 C12 C13 -179.1(3) . . . . ?
C6 C7 C12 C13 0.9(5) . . . . ?
N10 C12 C13 C14 0.5(4) . . . . ?
C7 C12 C13 C14 178.6(3) . . . . ?
C12 C13 C14 C15 -0.9(4) . . . . ?
C13 C14 C15 N10 1.0(4) . . . . ?
C13 C14 C15 C16 179.3(3) . . . . ?
N10 C15 C16 C11 0.2(5) . . . 3_775 ?
C14 C15 C16 C11 -177.8(3) . . . 3_775 ?
N10 C15 C16 C17 179.9(3) . . . . ?
C14 C15 C16 C17 2.0(5) . . . . ?
C11 C16 C17 C22 68.4(5) 3_775 . . . ?
C15 C16 C17 C22 -111.3(4) . . . . ?
C11 C16 C17 C18 -110.9(4) 3_775 . . . ?
C15 C16 C17 C18 69.4(4) . . . . ?
C22 C17 C18 C19 -1.3(6) . . . . ?
C16 C17 C18 C19 178.0(4) . . . . ?
C17 C18 C19 C20 -0.5(7) . . . . ?
C18 C19 C20 C21 1.7(8) . . . . ?
C19 C20 C21 C22 -1.2(8) . . . . ?
C18 C17 C22 C21 1.8(6) . . . . ?
C16 C17 C22 C21 -177.4(4) . . . . ?
C20 C21 C22 C17 -0.6(7) . . . . ?
C5 C23 C24 N25 0.6(6) . . . . ?
C23 C24 N25 N6 -0.5(5) . . . . ?
C23 C24 N25 B1 178.0(4) . . . . ?
N29 B1 N25 C24 -122.9(5) . . . . ?
N26 B1 N25 C24 122.0(5) . . . . ?
N29 B1 N25 N6 55.6(5) . . . . ?
N26 B1 N25 N6 -59.5(4) . . . . ?
N29 B1 N26 C27 119.6(5) . . . . ?
N25 B1 N26 C27 -124.8(5) . . . . ?
N29 B1 N26 N1 -56.4(4) . . . . ?
N25 B1 N26 N1 59.2(4) . . . . ?
N1 N26 C27 C28 1.3(5) . . . . ?
B1 N26 C27 C28 -175.0(4) . . . . ?
N26 C27 C28 C2 -0.4(6) . . . . ?
N25 B1 N29 C30 122.9(4) . . . . ?
N26 B1 N29 C30 -122.0(4) . . . . ?
N25 B1 N29 N3 -56.3(4) . . . . ?
N26 B1 N29 N3 58.7(4) . . . . ?
N3 N29 C30 C31 -0.3(5) . . . . ?
B1 N29 C30 C31 -179.6(4) . . . . ?
N29 C30 C31 C4 0.3(6) . . . . ?
C37 C32 C33 C34 0.5(6) . . . . ?
C32 C33 C34 C35 0.6(6) . . . . ?
C33 C34 C35 C36 -0.7(6) . . . . ?
C34 C35 C36 C37 -0.3(6) . . . . ?
C33 C32 C37 C36 -1.5(6) . . . . ?
C33 C32 C37 C38 178.5(4) . . . . ?
C35 C36 C37 C32 1.4(6) . . . . ?
C35 C36 C37 C38 -178.6(3) . . . . ?
C32 C37 C38 C43 61.9(5) . . . . ?
C36 C37 C38 C43 -118.2(4) . . . . ?
C32 C37 C38 C39 -121.5(4) . . . . ?
C36 C37 C38 C39 58.4(4) . . . . ?
C43 C38 C39 N12 7.9(5) . . . . ?
C37 C38 C39 N12 -168.6(3) . . . . ?
C43 C38 C39 C40 -173.4(3) . . . . ?
C37 C38 C39 C40 10.1(5) . . . . ?
N12 C39 C40 C41 1.8(4) . . . . ?
C38 C39 C40 C41 -177.1(3) . . . . ?
C39 C40 C41 C42 0.9(4) . . . . ?
C40 C41 C42 N12 -3.2(4) . . . . ?
C40 C41 C42 C47 175.8(3) . . . 3_655 ?
C39 C38 C43 N13 -1.3(5) . . . . ?
C37 C38 C43 N13 175.1(3) . . . . ?
C39 C38 C43 C44 178.0(3) . . . . ?
C37 C38 C43 C44 -5.6(5) . . . . ?
N13 C43 C44 C45 2.5(4) . . . . ?
C38 C43 C44 C45 -176.8(3) . . . . ?
C43 C44 C45 C46 -3.0(4) . . . . ?
C44 C45 C46 N13 2.5(4) . . . . ?
C44 C45 C46 C47 -173.5(3) . . . . ?
N13 C46 C47 C42 -4.1(6) . . . 3_655 ?
C45 C46 C47 C42 171.3(3) . . . 3_655 ?
N13 C46 C47 C48A 173.6(6) . . . . ?
C45 C46 C47 C48A -11.0(7) . . . . ?
N13 C46 C47 C48 179.3(6) . . . . ?
C45 C46 C47 C48 -5.3(7) . . . . ?
C42 C47 C48 C49 -117.7(5) 3_655 . . . ?
C46 C47 C48 C49 59.2(7) . . . . ?
C42 C47 C48 C53 63.0(8) 3_655 . . . ?
C46 C47 C48 C53 -120.2(5) . . . . ?
C53 C48 C49 C50 0.0 . . . . ?
C47 C48 C49 C50 -179.4(9) . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C48 0.0 . . . . ?
C49 C48 C53 C52 0.0 . . . . ?
C47 C48 C53 C52 179.4(9) . . . . ?
C27 N26 N1 C2 -1.7(5) . . . . ?
B1 N26 N1 C2 175.2(4) . . . . ?
C27 N26 N1 Cr1 -179.1(3) . . . . ?
B1 N26 N1 Cr1 -2.3(4) . . . . ?
N26 N1 C2 C28 1.4(5) . . . . ?
Cr1 N1 C2 C28 178.4(3) . . . . ?
C27 C28 C2 N1 -0.7(6) . . . . ?
C30 N29 N3 C4 0.1(4) . . . . ?
B1 N29 N3 C4 179.5(3) . . . . ?
C30 N29 N3 Cr1 178.8(3) . . . . ?
B1 N29 N3 Cr1 -1.8(4) . . . . ?
N29 N3 C4 C31 0.1(5) . . . . ?
Cr1 N3 C4 C31 -178.3(3) . . . . ?
C30 C31 C4 N3 -0.3(6) . . . . ?
C24 C23 C5 N6 -0.5(6) . . . . ?
C23 C5 N6 N25 0.2(5) . . . . ?
C23 C5 N6 Cr1 178.3(3) . . . . ?
C24 N25 N6 C5 0.2(5) . . . . ?
B1 N25 N6 C5 -178.6(4) . . . . ?
C24 N25 N6 Cr1 -178.2(3) . . . . ?
B1 N25 N6 Cr1 3.0(5) . . . . ?
C16 C15 N10 C12 -178.9(3) . . . . ?
C14 C15 N10 C12 -0.7(4) . . . . ?
C16 C15 N10 Mn1 0.9(5) . . . . ?
C14 C15 N10 Mn1 179.1(2) . . . . ?
C7 C12 N10 C15 -177.9(3) . . . . ?
C13 C12 N10 C15 0.1(4) . . . . ?
C7 C12 N10 Mn1 2.3(5) . . . . ?
C13 C12 N10 Mn1 -179.7(2) . . . . ?
C16 C11 N11 C8 -179.9(3) 3_775 . . . ?
C10 C11 N11 C8 0.9(4) . . . . ?
C16 C11 N11 Mn1 -2.4(5) 3_775 . . . ?
C10 C11 N11 Mn1 178.5(2) . . . . ?
C7 C8 N11 C11 -179.2(3) . . . . ?
C9 C8 N11 C11 -0.4(4) . . . . ?
C7 C8 N11 Mn1 3.2(5) . . . . ?
C9 C8 N11 Mn1 -177.9(2) . . . . ?
C47 C42 N12 C39 -174.8(3) 3_655 . . . ?
C41 C42 N12 C39 4.2(4) . . . . ?
C47 C42 N12 Mn2 5.8(5) 3_655 . . . ?
C41 C42 N12 Mn2 -175.1(2) . . . . ?
C38 C39 N12 C42 175.2(3) . . . . ?
C40 C39 N12 C42 -3.7(4) . . . . ?
C38 C39 N12 Mn2 -5.5(5) . . . . ?
C40 C39 N12 Mn2 175.6(2) . . . . ?
C47 C46 N13 C43 175.1(3) . . . . ?
C45 C46 N13 C43 -0.9(4) . . . . ?
C47 C46 N13 Mn2 0.5(5) . . . . ?
C45 C46 N13 Mn2 -175.5(2) . . . . ?
C38 C43 N13 C46 178.4(3) . . . . ?
C44 C43 N13 C46 -0.9(4) . . . . ?
C38 C43 N13 Mn2 -7.0(5) . . . . ?
C44 C43 N13 Mn2 173.6(2) . . . . ?
C42 C47 C48A C49A -113.9(6) 3_655 . . . ?
C46 C47 C48A C49A 68.2(7) . . . . ?
C42 C47 C48A C53A 63.3(7) 3_655 . . . ?
C46 C47 C48A C53A -114.6(5) . . . . ?
C53A C48A C49A C50A 0.0 . . . . ?
C47 C48A C49A C50A 177.2(9) . . . . ?
C48A C49A C50A C51A 0.0 . . . . ?
C49A C50A C51A C52A 0.0 . . . . ?
C50A C51A C52A C53A 0.0 . . . . ?
C51A C52A C53A C48A 0.0 . . . . ?
C49A C48A C53A C52A 0.0 . . . . ?
C47 C48A C53A C52A -177.4(8) . . . . ?

_refine_diff_density_max         1.218
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.082

_shelxl_version_number           2014/6

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1417666'
_audit_update_record             
;
2015-10-19 deposited with the CCDC.
2015-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H46 B Fe Mn N17'
_chemical_formula_weight         1102.72

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.928(7)
_cell_length_b                   14.437(4)
_cell_length_c                   20.777(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.019(3)
_cell_angle_gamma                90
_cell_volume                     6063(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9980
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.31

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_F_000             2276
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.498
_shelx_estimated_absorpt_T_min   0.873
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8732
_exptl_absorpt_correction_T_max  0.8984
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32395
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.733
_diffrn_reflns_theta_max         25.509
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             11155
_reflns_number_gt                8075
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

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 0.160 -0.250 0.132 693 201 ' '
2 0.840 0.250 0.168 693 208 ' '
_platon_squeeze_details          
;
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond Verson 3.2k'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+80.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11155
_refine_ls_number_parameters     709
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1345
_refine_ls_R_factor_gt           0.1146
_refine_ls_wR_factor_ref         0.2674
_refine_ls_wR_factor_gt          0.2569
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.4698(5) 0.7620(7) 0.3558(6) 0.049(3) Uani 1 1 d . . . . .
H1 H 0.5097 0.7436 0.3427 0.059 Uiso 1 1 calc R U . . .
C1 C 0.3651(8) 1.4956(8) 0.3364(7) 0.091(4) Uani 1 1 d . . . . .
H1A H 0.3510 1.5558 0.3405 0.109 Uiso 1 1 calc R U . . .
C2 C 0.3187(5) 1.4258(6) 0.3332(5) 0.064(3) Uani 1 1 d . . . . .
H2 H 0.2760 1.4394 0.3357 0.077 Uiso 1 1 calc R U . . .
C3 C 0.3378(4) 1.3358(5) 0.3261(4) 0.047(2) Uani 1 1 d . . . . .
C4 C 0.4020(5) 1.3212(7) 0.3248(5) 0.066(3) Uani 1 1 d . . . . .
H4 H 0.4181 1.2617 0.3218 0.079 Uiso 1 1 calc R U . . .
C5 C 0.4426(6) 1.3988(11) 0.3282(6) 0.087(4) Uani 1 1 d . . . . .
H5 H 0.4858 1.3886 0.3258 0.105 Uiso 1 1 calc R U . . .
C6 C 0.2887(3) 1.2565(4) 0.3183(4) 0.0337(17) Uani 1 1 d . . . . .
C7 C 0.2693(3) 1.2191(5) 0.2547(4) 0.0363(17) Uani 1 1 d . . . . .
C8 C 0.2916(4) 1.2446(6) 0.1988(4) 0.051(2) Uani 1 1 d . . . . .
H8 H 0.3222 1.2910 0.1981 0.061 Uiso 1 1 calc R U . . .
C9 C 0.2617(4) 1.1910(6) 0.1466(4) 0.049(2) Uani 1 1 d . . . . .
H9 H 0.2683 1.1928 0.1040 0.059 Uiso 1 1 calc R U . . .
C10 C 0.2185(4) 1.1319(5) 0.1691(4) 0.0391(18) Uani 1 1 d . . . . .
C11 C 0.1771(4) 1.0660(5) 0.1286(3) 0.0328(16) Uani 1 1 d . . . . .
C12 C 0.1793(5) 1.0630(6) 0.0560(4) 0.050(2) Uani 1 1 d . . . . .
C13 C 0.1303(6) 1.1066(9) 0.0092(5) 0.082(4) Uani 1 1 d . . . . .
H13 H 0.0962 1.1379 0.0211 0.099 Uiso 1 1 calc R U . . .
C14 C 0.1336(8) 1.1022(12) -0.0563(5) 0.109(5) Uani 1 1 d . . . . .
H14 H 0.1007 1.1329 -0.0878 0.131 Uiso 1 1 calc R U . . .
C15 C 0.2218(7) 1.0173(9) -0.0315(6) 0.088(4) Uani 1 1 d . . . . .
H15 H 0.2536 0.9832 -0.0454 0.106 Uiso 1 1 calc R U . . .
C16 C 0.2259(6) 1.0181(7) 0.0365(5) 0.070(3) Uani 1 1 d . . . . .
H16 H 0.2601 0.9882 0.0670 0.084 Uiso 1 1 calc R U . . .
C17 C 0.1345(4) 1.0074(5) 0.1505(4) 0.0365(17) Uani 1 1 d . . . . .
C18 C 0.0938(4) 0.9380(6) 0.1095(4) 0.049(2) Uani 1 1 d . . . . .
H18 H 0.0904 0.9261 0.0648 0.059 Uiso 1 1 calc R U . . .
C19 C 0.0617(4) 0.8943(6) 0.1487(4) 0.049(2) Uani 1 1 d . . . . .
H19 H 0.0314 0.8463 0.1360 0.058 Uiso 1 1 calc R U . . .
C20 C 0.0819(3) 0.9338(5) 0.2117(4) 0.0332(16) Uani 1 1 d . . . . .
C21 C 0.0598(3) 0.9063(5) 0.2657(4) 0.0354(17) Uani 1 1 d . . . . .
C22 C 0.0072(4) 0.8309(5) 0.2557(4) 0.0367(17) Uani 1 1 d . . . . .
C23 C 0.0240(4) 0.7393(6) 0.2563(7) 0.074(4) Uani 1 1 d . . . . .
H23 H 0.0680 0.7219 0.2634 0.089 Uiso 1 1 calc R U . . .
C24 C -0.0252(5) 0.6725(5) 0.2462(6) 0.062(3) Uani 1 1 d . . . . .
H24 H -0.0129 0.6104 0.2497 0.074 Uiso 1 1 calc R U . . .
C25 C -0.1035(4) 0.7831(6) 0.2293(5) 0.051(2) Uani 1 1 d . . . . .
H25 H -0.1478 0.8003 0.2194 0.061 Uiso 1 1 calc R U . . .
C26 C -0.0580(4) 0.8517(5) 0.2401(5) 0.049(2) Uani 1 1 d . . . . .
H26 H -0.0715 0.9132 0.2369 0.059 Uiso 1 1 calc R U . . .
C27 C 0.0806(3) 0.9418(5) 0.3302(4) 0.0346(16) Uani 1 1 d . . . . .
C28 C 0.0592(4) 0.9086(6) 0.3865(4) 0.050(2) Uani 1 1 d . . . . .
H28 H 0.0286 0.8618 0.3864 0.060 Uiso 1 1 calc R U . . .
C29 C 0.0924(5) 0.9589(7) 0.4399(4) 0.058(2) Uani 1 1 d . . . . .
H29 H 0.0889 0.9530 0.4834 0.070 Uiso 1 1 calc R U . . .
C30 C 0.1342(4) 1.0239(5) 0.4163(4) 0.0430(19) Uani 1 1 d . . . . .
C31 C 0.1768(4) 1.0867(5) 0.4575(4) 0.0394(18) Uani 1 1 d . . . . .
C32 C 0.1789(4) 1.0873(6) 0.5302(4) 0.046(2) Uani 1 1 d . . . . .
C33 C 0.1317(5) 1.1351(9) 0.5537(5) 0.074(3) Uani 1 1 d . . . . .
H33 H 0.0994 1.1708 0.5252 0.088 Uiso 1 1 calc R U . . .
C34 C 0.1341(6) 1.1282(12) 0.6207(6) 0.100(5) Uani 1 1 d . . . . .
H34 H 0.1026 1.1609 0.6358 0.120 Uiso 1 1 calc R U . . .
C35 C 0.2224(7) 1.0347(10) 0.6419(5) 0.087(4) Uani 1 1 d . . . . .
H35 H 0.2545 1.0007 0.6720 0.104 Uiso 1 1 calc R U . . .
C36 C 0.2249(5) 1.0359(7) 0.5762(4) 0.057(2) Uani 1 1 d . . . . .
H36 H 0.2572 1.0023 0.5629 0.068 Uiso 1 1 calc R U . . .
C37 C 0.2184(4) 1.1473(5) 0.4354(4) 0.0392(18) Uani 1 1 d . . . . .
C38 C 0.2642(4) 1.2105(6) 0.4776(4) 0.047(2) Uani 1 1 d . . . . .
H38 H 0.2728 1.2160 0.5237 0.057 Uiso 1 1 calc R U . . .
C39 C 0.2914(4) 1.2584(6) 0.4384(4) 0.044(2) Uani 1 1 d . . . . .
H39 H 0.3219 1.3058 0.4521 0.053 Uiso 1 1 calc R U . . .
C40 C 0.2675(4) 1.2276(5) 0.3724(4) 0.0370(17) Uani 1 1 d . . . . .
C41 C 0.4589(6) 0.6705(9) 0.2144(6) 0.084(4) Uani 1 1 d . . . . .
H41A H 0.4958 0.7120 0.2282 0.126 Uiso 1 1 calc R U . . .
H41B H 0.4472 0.6647 0.1667 0.126 Uiso 1 1 calc R U . . .
H41C H 0.4707 0.6108 0.2343 0.126 Uiso 1 1 calc R U . . .
C42 C 0.4001(5) 0.7088(6) 0.2366(5) 0.051(2) Uani 1 1 d . . . . .
C43 C 0.3351(5) 0.7093(7) 0.2053(5) 0.065(3) Uani 1 1 d . . . . .
H43 H 0.3158 0.6871 0.1627 0.078 Uiso 1 1 calc R U . . .
C44 C 0.3023(5) 0.7489(6) 0.2480(5) 0.059(3) Uani 1 1 d . . . . .
C45 C 0.2300(5) 0.7664(9) 0.2361(6) 0.079(4) Uani 1 1 d . . . . .
H45A H 0.2195 0.7756 0.2780 0.119 Uiso 1 1 calc R U . . .
H45B H 0.2057 0.7142 0.2136 0.119 Uiso 1 1 calc R U . . .
H45C H 0.2181 0.8208 0.2090 0.119 Uiso 1 1 calc R U . . .
C46 C 0.5671(5) 0.6117(7) 0.4379(6) 0.087(4) Uani 1 1 d . . . . .
H46A H 0.5566 0.5796 0.3960 0.130 Uiso 1 1 calc R U . . .
H46B H 0.5901 0.5706 0.4725 0.130 Uiso 1 1 calc R U . . .
H46C H 0.5946 0.6641 0.4355 0.130 Uiso 1 1 calc R U . . .
C47 C 0.5047(5) 0.6441(6) 0.4530(5) 0.055(2) Uani 1 1 d . . . . .
C48 C 0.4760(6) 0.6204(7) 0.5031(5) 0.068(3) Uani 1 1 d . . . . .
H48 H 0.4931 0.5788 0.5374 0.082 Uiso 1 1 calc R U . . .
C49 C 0.4192(5) 0.6677(6) 0.4940(4) 0.056(2) Uani 1 1 d . . . . .
C50 C 0.3705(7) 0.6604(8) 0.5349(6) 0.087(4) Uani 1 1 d . . . . .
H50A H 0.3467 0.7177 0.5326 0.130 Uiso 1 1 calc R U . . .
H50B H 0.3935 0.6478 0.5803 0.130 Uiso 1 1 calc R U . . .
H50C H 0.3400 0.6111 0.5180 0.130 Uiso 1 1 calc R U . . .
C51 C 0.5861(5) 0.9103(8) 0.3656(6) 0.073(3) Uani 1 1 d . . . . .
H51A H 0.6076 0.8599 0.3929 0.110 Uiso 1 1 calc R U . . .
H51B H 0.6136 0.9645 0.3750 0.110 Uiso 1 1 calc R U . . .
H51C H 0.5789 0.8941 0.3194 0.110 Uiso 1 1 calc R U . . .
C52 C 0.5223(4) 0.9296(6) 0.3801(4) 0.0410(18) Uani 1 1 d . . . . .
C53 C 0.5008(4) 1.0095(6) 0.4047(5) 0.054(2) Uani 1 1 d . . . . .
H53 H 0.5243 1.0646 0.4145 0.064 Uiso 1 1 calc R U . . .
C54 C 0.4378(4) 0.9926(5) 0.4123(4) 0.045(2) Uani 1 1 d . . . . .
C55 C 0.3951(5) 1.0588(6) 0.4342(5) 0.057(2) Uani 1 1 d . . . . .
H55A H 0.3714 1.0278 0.4618 0.085 Uiso 1 1 calc R U . . .
H55B H 0.3642 1.0847 0.3960 0.085 Uiso 1 1 calc R U . . .
H55C H 0.4216 1.1075 0.4592 0.085 Uiso 1 1 calc R U . . .
C56 C 0.3402(4) 0.8671(6) 0.4791(4) 0.046(2) Uani 1 1 d . . . . .
C57 C 0.2714(6) 0.7446(7) 0.3957(5) 0.069(3) Uani 1 1 d . . . . .
C58 C 0.2864(4) 0.9152(6) 0.3521(4) 0.0420(19) Uani 1 1 d . . . . .
Fe1 Fe 0.34595(6) 0.82043(7) 0.39476(6) 0.0387(3) Uani 1 1 d . . . . .
Mn1 Mn 0.17447(5) 1.07962(7) 0.29260(5) 0.0257(3) Uani 1 1 d . . . . .
N1 N 0.4250(6) 1.4856(8) 0.3344(6) 0.094(4) Uani 1 1 d . . . . .
N2 N 0.1774(5) 1.0600(9) -0.0771(4) 0.082(3) Uani 1 1 d . . . . .
N3 N -0.0900(3) 0.6937(4) 0.2316(3) 0.0340(14) Uani 1 1 d . . . . .
N4 N 0.1773(5) 1.0790(8) 0.6649(4) 0.084(3) Uani 1 1 d . . . . .
N5 N 0.2224(3) 1.1477(4) 0.2353(3) 0.0320(13) Uani 1 1 d . . . . .
N6 N 0.1265(3) 1.0036(4) 0.2132(3) 0.0301(13) Uani 1 1 d . . . . .
N7 N 0.1247(3) 1.0130(4) 0.3491(3) 0.0311(13) Uani 1 1 d . . . . .
N8 N 0.2216(3) 1.1569(4) 0.3713(3) 0.0299(13) Uani 1 1 d . . . . .
N9 N 0.4078(3) 0.7453(5) 0.2976(4) 0.0497(18) Uani 1 1 d . . . . .
N10 N 0.3480(3) 0.7720(5) 0.3060(4) 0.0470(17) Uani 1 1 d . . . . .
N11 N 0.4736(3) 0.8663(5) 0.3750(3) 0.0414(16) Uani 1 1 d . . . . .
N12 N 0.4213(3) 0.9032(4) 0.3943(3) 0.0444(17) Uani 1 1 d . . . . .
N13 N 0.4637(4) 0.7063(5) 0.4153(4) 0.0508(18) Uani 1 1 d . . . . .
N14 N 0.4112(4) 0.7244(5) 0.4397(4) 0.0499(18) Uani 1 1 d . . . . .
N15 N 0.3356(5) 0.8933(6) 0.5311(5) 0.070(2) Uani 1 1 d . . . . .
N16 N 0.2243(5) 0.7004(8) 0.3959(6) 0.096(4) Uani 1 1 d . . . . .
N17 N 0.2521(3) 0.9727(4) 0.3236(3) 0.0400(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
B1 N13 1.508(14) . ?
B1 N9 1.547(11) . ?
B1 N11 1.554(11) . ?
B1 H1 0.9800 . ?
C1 N1 1.273(17) . ?
C1 C2 1.389(15) . ?
C1 H1A 0.9300 . ?
C2 C3 1.379(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(13) . ?
C3 C6 1.519(9) . ?
C4 C5 1.397(15) . ?
C4 H4 0.9300 . ?
C5 N1 1.322(17) . ?
C5 H5 0.9300 . ?
C6 C40 1.375(11) . ?
C6 C7 1.387(11) . ?
C7 N5 1.407(9) . ?
C7 C8 1.408(11) . ?
C8 C9 1.348(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.408(11) . ?
C9 H9 0.9300 . ?
C10 N5 1.376(10) . ?
C10 C11 1.409(10) . ?
C11 C17 1.387(10) . ?
C11 C12 1.522(11) . ?
C12 C16 1.320(14) . ?
C12 C13 1.369(13) . ?
C13 C14 1.382(15) . ?
C13 H13 0.9300 . ?
C14 N2 1.268(17) . ?
C14 H14 0.9300 . ?
C15 N2 1.299(15) . ?
C15 C16 1.394(14) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 N6 1.358(9) . ?
C17 C18 1.442(10) . ?
C18 C19 1.340(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.390(11) . ?
C19 H19 0.9300 . ?
C20 N6 1.367(9) . ?
C20 C21 1.378(10) . ?
C21 C27 1.393(10) . ?
C21 C22 1.525(9) . ?
C22 C26 1.352(11) . ?
C22 C23 1.368(11) . ?
C23 C24 1.385(11) . ?
C23 H23 0.9300 . ?
C24 N3 1.347(11) . ?
C24 H24 0.9300 . ?
C25 N3 1.320(10) . ?
C25 C26 1.351(11) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 N7 1.369(9) . ?
C27 C28 1.440(11) . ?
C28 C29 1.357(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.453(12) . ?
C29 H29 0.9300 . ?
C30 N7 1.368(10) . ?
C30 C31 1.398(10) . ?
C31 C37 1.394(11) . ?
C31 C32 1.499(11) . ?
C32 C33 1.394(13) . ?
C32 C36 1.383(13) . ?
C33 C34 1.383(15) . ?
C33 H33 0.9300 . ?
C34 N4 1.317(16) . ?
C34 H34 0.9300 . ?
C35 N4 1.328(16) . ?
C35 C36 1.379(14) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 N8 1.358(10) . ?
C37 C38 1.445(10) . ?
C38 C39 1.306(12) . ?
C38 H38 0.9300 . ?
C39 C40 1.404(11) . ?
C39 H39 0.9300 . ?
C40 N8 1.398(9) . ?
C41 C42 1.526(13) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 N9 1.342(11) . ?
C42 C43 1.347(13) . ?
C43 C44 1.377(14) . ?
C43 H43 0.9300 . ?
C44 N10 1.371(11) . ?
C44 C45 1.491(14) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.494(15) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 N13 1.345(10) . ?
C47 C48 1.373(14) . ?
C48 C49 1.342(13) . ?
C48 H48 0.9300 . ?
C49 N14 1.368(11) . ?
C49 C50 1.489(15) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.470(12) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 N11 1.352(10) . ?
C52 C53 1.384(12) . ?
C53 C54 1.389(12) . ?
C53 H53 0.9300 . ?
C54 N12 1.364(10) . ?
C54 C55 1.460(12) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 N15 1.173(11) . ?
C56 Fe1 1.909(9) . ?
C57 N16 1.175(14) . ?
C57 Fe1 1.910(12) . ?
C58 N17 1.156(9) . ?
C58 Fe1 1.907(8) . ?
Fe1 N10 1.984(7) . ?
Fe1 N12 1.980(7) . ?
Fe1 N14 2.000(7) . ?
Mn1 N5 2.003(6) . ?
Mn1 N8 2.014(6) . ?
Mn1 N7 2.005(6) . ?
Mn1 N6 2.019(6) . ?
Mn1 N17 2.212(6) . ?
Mn1 N3 2.373(6) 2 ?
N3 Mn1 2.373(6) 2_545 ?
N9 N10 1.364(9) . ?
N11 N12 1.368(9) . ?
N13 N14 1.348(10) . ?

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
N13 B1 N9 109.0(8) . . ?
N13 B1 N11 108.4(8) . . ?
N9 B1 N11 109.2(7) . . ?
N13 B1 H1 110.0 . . ?
N9 B1 H1 110.0 . . ?
N11 B1 H1 110.0 . . ?
N1 C1 C2 126.8(12) . . ?
N1 C1 H1A 116.6 . . ?
C2 C1 H1A 116.6 . . ?
C3 C2 C1 118.0(11) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 117.4(8) . . ?
C2 C3 C6 121.0(8) . . ?
C4 C3 C6 121.6(8) . . ?
C3 C4 C5 117.6(11) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 H4 121.2 . . ?
N1 C5 C4 125.7(12) . . ?
N1 C5 H5 117.2 . . ?
C4 C5 H5 117.2 . . ?
C40 C6 C7 125.7(6) . . ?
C40 C6 C3 119.6(7) . . ?
C7 C6 C3 114.7(7) . . ?
C6 C7 N5 124.7(7) . . ?
C6 C7 C8 127.3(7) . . ?
N5 C7 C8 108.0(7) . . ?
C9 C8 C7 109.3(7) . . ?
C9 C8 H8 125.4 . . ?
C7 C8 H8 125.4 . . ?
C8 C9 C10 106.6(7) . . ?
C8 C9 H9 126.7 . . ?
C10 C9 H9 126.7 . . ?
N5 C10 C11 125.2(7) . . ?
N5 C10 C9 110.7(7) . . ?
C11 C10 C9 124.1(7) . . ?
C17 C11 C10 124.3(7) . . ?
C17 C11 C12 119.7(7) . . ?
C10 C11 C12 116.0(6) . . ?
C16 C12 C13 119.1(10) . . ?
C16 C12 C11 122.1(8) . . ?
C13 C12 C11 118.8(9) . . ?
C12 C13 C14 117.3(12) . . ?
C12 C13 H13 121.3 . . ?
C14 C13 H13 121.3 . . ?
N2 C14 C13 125.7(13) . . ?
N2 C14 H14 117.1 . . ?
C13 C14 H14 117.1 . . ?
N2 C15 C16 125.5(12) . . ?
N2 C15 H15 117.3 . . ?
C16 C15 H15 117.3 . . ?
C12 C16 C15 117.3(11) . . ?
C12 C16 H16 121.3 . . ?
C15 C16 H16 121.3 . . ?
N6 C17 C11 126.1(6) . . ?
N6 C17 C18 109.7(7) . . ?
C11 C17 C18 124.1(7) . . ?
C19 C18 C17 106.3(7) . . ?
C19 C18 H18 126.8 . . ?
C17 C18 H18 126.8 . . ?
C18 C19 C20 107.5(7) . . ?
C18 C19 H19 126.2 . . ?
C20 C19 H19 126.2 . . ?
N6 C20 C21 124.3(7) . . ?
N6 C20 C19 111.3(7) . . ?
C21 C20 C19 124.4(7) . . ?
C20 C21 C27 126.2(7) . . ?
C20 C21 C22 118.5(7) . . ?
C27 C21 C22 115.3(7) . . ?
C26 C22 C23 117.2(7) . . ?
C26 C22 C21 121.5(7) . . ?
C23 C22 C21 121.0(7) . . ?
C22 C23 C24 119.5(8) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
N3 C24 C23 122.8(7) . . ?
N3 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
N3 C25 C26 125.1(8) . . ?
N3 C25 H25 117.4 . . ?
C26 C25 H25 117.4 . . ?
C22 C26 C25 120.1(7) . . ?
C22 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
N7 C27 C21 124.8(7) . . ?
N7 C27 C28 110.2(7) . . ?
C21 C27 C28 125.0(7) . . ?
C29 C28 C27 106.6(7) . . ?
C29 C28 H28 126.7 . . ?
C27 C28 H28 126.7 . . ?
C28 C29 C30 107.2(8) . . ?
C28 C29 H29 126.4 . . ?
C30 C29 H29 126.4 . . ?
N7 C30 C31 127.0(7) . . ?
N7 C30 C29 109.2(7) . . ?
C31 C30 C29 123.8(8) . . ?
C30 C31 C37 123.9(8) . . ?
C30 C31 C32 118.0(7) . . ?
C37 C31 C32 118.1(7) . . ?
C33 C32 C36 117.0(8) . . ?
C33 C32 C31 121.2(8) . . ?
C36 C32 C31 121.7(8) . . ?
C34 C33 C32 118.2(11) . . ?
C34 C33 H33 120.9 . . ?
C32 C33 H33 120.9 . . ?
N4 C34 C33 125.5(12) . . ?
N4 C34 H34 117.3 . . ?
C33 C34 H34 117.3 . . ?
N4 C35 C36 124.3(12) . . ?
N4 C35 H35 117.8 . . ?
C36 C35 H35 117.8 . . ?
C35 C36 C32 119.4(10) . . ?
C35 C36 H36 120.3 . . ?
C32 C36 H36 120.3 . . ?
N8 C37 C31 125.6(7) . . ?
N8 C37 C38 109.7(7) . . ?
C31 C37 C38 124.7(7) . . ?
C39 C38 C37 106.5(7) . . ?
C39 C38 H38 126.8 . . ?
C37 C38 H38 126.8 . . ?
C38 C39 C40 109.9(7) . . ?
C38 C39 H39 125.1 . . ?
C40 C39 H39 125.1 . . ?
C6 C40 N8 125.0(7) . . ?
C6 C40 C39 126.4(7) . . ?
N8 C40 C39 108.4(7) . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N9 C42 C43 108.2(8) . . ?
N9 C42 C41 121.2(9) . . ?
C43 C42 C41 130.5(9) . . ?
C42 C43 C44 107.5(9) . . ?
C42 C43 H43 126.2 . . ?
C44 C43 H43 126.2 . . ?
C43 C44 N10 108.4(9) . . ?
C43 C44 C45 128.1(9) . . ?
N10 C44 C45 123.4(9) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N13 C47 C48 105.6(9) . . ?
N13 C47 C46 123.3(10) . . ?
C48 C47 C46 131.1(9) . . ?
C49 C48 C47 108.2(8) . . ?
C49 C48 H48 125.9 . . ?
C47 C48 H48 125.9 . . ?
C48 C49 N14 109.5(9) . . ?
C48 C49 C50 126.6(9) . . ?
N14 C49 C50 123.9(9) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N11 C52 C53 106.3(7) . . ?
N11 C52 C51 124.2(8) . . ?
C53 C52 C51 129.3(8) . . ?
C52 C53 C54 107.7(8) . . ?
C52 C53 H53 126.1 . . ?
C54 C53 H53 126.1 . . ?
N12 C54 C53 108.4(8) . . ?
N12 C54 C55 125.0(8) . . ?
C53 C54 C55 126.6(8) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N15 C56 Fe1 178.0(9) . . ?
N16 C57 Fe1 177.9(11) . . ?
N17 C58 Fe1 176.4(8) . . ?
C58 Fe1 C56 89.1(4) . . ?
C58 Fe1 C57 88.8(4) . . ?
C56 Fe1 C57 87.0(4) . . ?
C58 Fe1 N10 89.4(3) . . ?
C56 Fe1 N10 177.7(3) . . ?
C57 Fe1 N10 91.2(4) . . ?
C58 Fe1 N12 89.4(3) . . ?
C56 Fe1 N12 91.8(3) . . ?
C57 Fe1 N12 177.8(4) . . ?
N10 Fe1 N12 89.9(3) . . ?
C58 Fe1 N14 177.8(3) . . ?
C56 Fe1 N14 90.8(3) . . ?
C57 Fe1 N14 93.4(4) . . ?
N10 Fe1 N14 90.8(3) . . ?
N12 Fe1 N14 88.4(3) . . ?
N5 Mn1 N8 89.7(2) . . ?
N5 Mn1 N7 178.8(2) . . ?
N8 Mn1 N7 90.6(2) . . ?
N5 Mn1 N6 90.1(2) . . ?
N8 Mn1 N6 179.2(2) . . ?
N7 Mn1 N6 89.6(2) . . ?
N5 Mn1 N17 94.2(2) . . ?
N8 Mn1 N17 89.0(2) . . ?
N7 Mn1 N17 87.0(2) . . ?
N6 Mn1 N17 91.8(2) . . ?
N5 Mn1 N3 89.6(2) . 2 ?
N8 Mn1 N3 88.2(2) . 2 ?
N7 Mn1 N3 89.2(2) . 2 ?
N6 Mn1 N3 91.1(2) . 2 ?
N17 Mn1 N3 175.2(2) . 2 ?
C1 N1 C5 114.3(10) . . ?
C14 N2 C15 115.0(10) . . ?
C25 N3 C24 115.1(6) . . ?
C25 N3 Mn1 122.1(5) . 2_545 ?
C24 N3 Mn1 122.8(5) . 2_545 ?
C34 N4 C35 115.6(10) . . ?
C10 N5 C7 105.4(6) . . ?
C10 N5 Mn1 127.1(5) . . ?
C7 N5 Mn1 127.4(5) . . ?
C17 N6 C20 105.2(6) . . ?
C17 N6 Mn1 127.0(5) . . ?
C20 N6 Mn1 127.7(5) . . ?
C27 N7 C30 106.7(6) . . ?
C27 N7 Mn1 127.3(5) . . ?
C30 N7 Mn1 125.6(5) . . ?
C37 N8 C40 105.5(6) . . ?
C37 N8 Mn1 127.0(5) . . ?
C40 N8 Mn1 127.4(5) . . ?
C42 N9 N10 110.0(7) . . ?
C42 N9 B1 132.2(8) . . ?
N10 N9 B1 117.8(7) . . ?
N9 N10 C44 105.8(7) . . ?
N9 N10 Fe1 117.4(5) . . ?
C44 N10 Fe1 136.5(6) . . ?
C52 N11 N12 111.0(6) . . ?
C52 N11 B1 131.5(7) . . ?
N12 N11 B1 117.4(7) . . ?
C54 N12 N11 106.5(7) . . ?
C54 N12 Fe1 135.7(6) . . ?
N11 N12 Fe1 117.8(5) . . ?
N14 N13 C47 111.7(8) . . ?
N14 N13 B1 117.0(7) . . ?
C47 N13 B1 131.0(8) . . ?
N13 N14 C49 104.9(7) . . ?
N13 N14 Fe1 118.9(6) . . ?
C49 N14 Fe1 136.2(7) . . ?
C58 N17 Mn1 164.4(7) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -1(2) . . . . ?
C1 C2 C3 C4 2.0(15) . . . . ?
C1 C2 C3 C6 -176.5(10) . . . . ?
C2 C3 C4 C5 -2.4(15) . . . . ?
C6 C3 C4 C5 176.1(9) . . . . ?
C3 C4 C5 N1 2.1(19) . . . . ?
C2 C3 C6 C40 -72.9(11) . . . . ?
C4 C3 C6 C40 108.7(10) . . . . ?
C2 C3 C6 C7 107.3(10) . . . . ?
C4 C3 C6 C7 -71.1(11) . . . . ?
C40 C6 C7 N5 2.8(12) . . . . ?
C3 C6 C7 N5 -177.4(7) . . . . ?
C40 C6 C7 C8 -177.6(8) . . . . ?
C3 C6 C7 C8 2.2(12) . . . . ?
C6 C7 C8 C9 179.1(8) . . . . ?
N5 C7 C8 C9 -1.2(10) . . . . ?
C7 C8 C9 C10 1.3(11) . . . . ?
C8 C9 C10 N5 -1.0(10) . . . . ?
C8 C9 C10 C11 178.9(8) . . . . ?
N5 C10 C11 C17 -0.3(12) . . . . ?
C9 C10 C11 C17 179.8(8) . . . . ?
N5 C10 C11 C12 177.9(7) . . . . ?
C9 C10 C11 C12 -2.0(12) . . . . ?
C17 C11 C12 C16 -99.9(11) . . . . ?
C10 C11 C12 C16 81.8(11) . . . . ?
C17 C11 C12 C13 78.5(11) . . . . ?
C10 C11 C12 C13 -99.8(10) . . . . ?
C16 C12 C13 C14 -1.2(18) . . . . ?
C11 C12 C13 C14 -179.7(11) . . . . ?
C12 C13 C14 N2 1(2) . . . . ?
C13 C12 C16 C15 -0.6(16) . . . . ?
C11 C12 C16 C15 177.8(9) . . . . ?
N2 C15 C16 C12 3(2) . . . . ?
C10 C11 C17 N6 -0.6(12) . . . . ?
C12 C11 C17 N6 -178.7(7) . . . . ?
C10 C11 C17 C18 -178.0(8) . . . . ?
C12 C11 C17 C18 3.9(12) . . . . ?
N6 C17 C18 C19 0.4(10) . . . . ?
C11 C17 C18 C19 178.1(8) . . . . ?
C17 C18 C19 C20 -0.6(10) . . . . ?
C18 C19 C20 N6 0.7(10) . . . . ?
C18 C19 C20 C21 -179.6(8) . . . . ?
N6 C20 C21 C27 -2.6(12) . . . . ?
C19 C20 C21 C27 177.6(8) . . . . ?
N6 C20 C21 C22 176.7(7) . . . . ?
C19 C20 C21 C22 -3.1(12) . . . . ?
C20 C21 C22 C26 -91.7(10) . . . . ?
C27 C21 C22 C26 87.6(10) . . . . ?
C20 C21 C22 C23 82.4(11) . . . . ?
C27 C21 C22 C23 -98.3(11) . . . . ?
C26 C22 C23 C24 -4.9(17) . . . . ?
C21 C22 C23 C24 -179.2(10) . . . . ?
C22 C23 C24 N3 4.2(18) . . . . ?
C23 C22 C26 C25 3.4(15) . . . . ?
C21 C22 C26 C25 177.7(8) . . . . ?
N3 C25 C26 C22 -1.0(16) . . . . ?
C20 C21 C27 N7 2.9(12) . . . . ?
C22 C21 C27 N7 -176.5(7) . . . . ?
C20 C21 C27 C28 -176.6(8) . . . . ?
C22 C21 C27 C28 4.1(11) . . . . ?
N7 C27 C28 C29 -1.7(10) . . . . ?
C21 C27 C28 C29 177.9(8) . . . . ?
C27 C28 C29 C30 0.3(11) . . . . ?
C28 C29 C30 N7 1.2(11) . . . . ?
C28 C29 C30 C31 -179.0(8) . . . . ?
N7 C30 C31 C37 -2.1(14) . . . . ?
C29 C30 C31 C37 178.2(8) . . . . ?
N7 C30 C31 C32 179.4(8) . . . . ?
C29 C30 C31 C32 -0.3(13) . . . . ?
C30 C31 C32 C33 -82.2(11) . . . . ?
C37 C31 C32 C33 99.2(10) . . . . ?
C30 C31 C32 C36 93.6(10) . . . . ?
C37 C31 C32 C36 -85.0(11) . . . . ?
C36 C32 C33 C34 0.1(16) . . . . ?
C31 C32 C33 C34 176.1(10) . . . . ?
C32 C33 C34 N4 -1(2) . . . . ?
N4 C35 C36 C32 1.4(18) . . . . ?
C33 C32 C36 C35 -0.4(15) . . . . ?
C31 C32 C36 C35 -176.4(9) . . . . ?
C30 C31 C37 N8 3.0(13) . . . . ?
C32 C31 C37 N8 -178.5(7) . . . . ?
C30 C31 C37 C38 -177.8(8) . . . . ?
C32 C31 C37 C38 0.7(12) . . . . ?
N8 C37 C38 C39 2.6(10) . . . . ?
C31 C37 C38 C39 -176.8(8) . . . . ?
C37 C38 C39 C40 -2.2(10) . . . . ?
C7 C6 C40 N8 -1.6(12) . . . . ?
C3 C6 C40 N8 178.6(7) . . . . ?
C7 C6 C40 C39 173.3(8) . . . . ?
C3 C6 C40 C39 -6.5(12) . . . . ?
C38 C39 C40 C6 -174.4(8) . . . . ?
C38 C39 C40 N8 1.1(10) . . . . ?
N9 C42 C43 C44 1.2(12) . . . . ?
C41 C42 C43 C44 177.5(11) . . . . ?
C42 C43 C44 N10 -0.4(12) . . . . ?
C42 C43 C44 C45 179.0(11) . . . . ?
N13 C47 C48 C49 0.5(11) . . . . ?
C46 C47 C48 C49 -178.8(10) . . . . ?
C47 C48 C49 N14 -1.9(12) . . . . ?
C47 C48 C49 C50 177.2(10) . . . . ?
N11 C52 C53 C54 -1.5(10) . . . . ?
C51 C52 C53 C54 -177.7(9) . . . . ?
C52 C53 C54 N12 1.5(10) . . . . ?
C52 C53 C54 C55 -177.2(8) . . . . ?
C2 C1 N1 C5 0(2) . . . . ?
C4 C5 N1 C1 -1(2) . . . . ?
C13 C14 N2 C15 1(2) . . . . ?
C16 C15 N2 C14 -3(2) . . . . ?
C26 C25 N3 C24 0.1(14) . . . . ?
C26 C25 N3 Mn1 -177.5(8) . . . 2_545 ?
C23 C24 N3 C25 -1.7(15) . . . . ?
C23 C24 N3 Mn1 175.9(9) . . . 2_545 ?
C33 C34 N4 C35 1(2) . . . . ?
C36 C35 N4 C34 -2(2) . . . . ?
C11 C10 N5 C7 -179.7(7) . . . . ?
C9 C10 N5 C7 0.2(9) . . . . ?
C11 C10 N5 Mn1 2.7(11) . . . . ?
C9 C10 N5 Mn1 -177.4(6) . . . . ?
C6 C7 N5 C10 -179.7(7) . . . . ?
C8 C7 N5 C10 0.6(8) . . . . ?
C6 C7 N5 Mn1 -2.1(10) . . . . ?
C8 C7 N5 Mn1 178.2(5) . . . . ?
C11 C17 N6 C20 -177.6(7) . . . . ?
C18 C17 N6 C20 0.0(8) . . . . ?
C11 C17 N6 Mn1 -1.1(11) . . . . ?
C18 C17 N6 Mn1 176.6(5) . . . . ?
C21 C20 N6 C17 179.8(7) . . . . ?
C19 C20 N6 C17 -0.4(8) . . . . ?
C21 C20 N6 Mn1 3.3(11) . . . . ?
C19 C20 N6 Mn1 -177.0(5) . . . . ?
C21 C27 N7 C30 -177.1(7) . . . . ?
C28 C27 N7 C30 2.4(9) . . . . ?
C21 C27 N7 Mn1 -3.7(10) . . . . ?
C28 C27 N7 Mn1 175.9(5) . . . . ?
C31 C30 N7 C27 178.0(8) . . . . ?
C29 C30 N7 C27 -2.2(9) . . . . ?
C31 C30 N7 Mn1 4.4(12) . . . . ?
C29 C30 N7 Mn1 -175.8(6) . . . . ?
C31 C37 N8 C40 177.5(8) . . . . ?
C38 C37 N8 C40 -1.8(8) . . . . ?
C31 C37 N8 Mn1 -6.1(11) . . . . ?
C38 C37 N8 Mn1 174.5(5) . . . . ?
C6 C40 N8 C37 176.1(7) . . . . ?
C39 C40 N8 C37 0.5(8) . . . . ?
C6 C40 N8 Mn1 -0.2(11) . . . . ?
C39 C40 N8 Mn1 -175.8(5) . . . . ?
C43 C42 N9 N10 -1.5(11) . . . . ?
C41 C42 N9 N10 -178.3(9) . . . . ?
C43 C42 N9 B1 179.4(9) . . . . ?
C41 C42 N9 B1 2.7(16) . . . . ?
N13 B1 N9 C42 -118.2(10) . . . . ?
N11 B1 N9 C42 123.5(10) . . . . ?
N13 B1 N9 N10 62.8(9) . . . . ?
N11 B1 N9 N10 -55.5(11) . . . . ?
C42 N9 N10 C44 1.2(10) . . . . ?
B1 N9 N10 C44 -179.6(8) . . . . ?
C42 N9 N10 Fe1 176.0(6) . . . . ?
B1 N9 N10 Fe1 -4.8(10) . . . . ?
C43 C44 N10 N9 -0.5(10) . . . . ?
C45 C44 N10 N9 -180.0(9) . . . . ?
C43 C44 N10 Fe1 -173.7(7) . . . . ?
C45 C44 N10 Fe1 6.8(15) . . . . ?
C53 C52 N11 N12 1.1(9) . . . . ?
C51 C52 N11 N12 177.5(8) . . . . ?
C53 C52 N11 B1 -174.8(9) . . . . ?
C51 C52 N11 B1 1.7(15) . . . . ?
N13 B1 N11 C52 115.7(10) . . . . ?
N9 B1 N11 C52 -125.5(9) . . . . ?
N13 B1 N11 N12 -59.9(9) . . . . ?
N9 B1 N11 N12 58.8(10) . . . . ?
C53 C54 N12 N11 -0.8(9) . . . . ?
C55 C54 N12 N11 177.8(8) . . . . ?
C53 C54 N12 Fe1 175.4(6) . . . . ?
C55 C54 N12 Fe1 -5.9(13) . . . . ?
C52 N11 N12 C54 -0.2(9) . . . . ?
B1 N11 N12 C54 176.3(7) . . . . ?
C52 N11 N12 Fe1 -177.2(5) . . . . ?
B1 N11 N12 Fe1 -0.7(9) . . . . ?
C48 C47 N13 N14 1.1(10) . . . . ?
C46 C47 N13 N14 -179.5(8) . . . . ?
C48 C47 N13 B1 175.9(9) . . . . ?
C46 C47 N13 B1 -4.7(14) . . . . ?
N9 B1 N13 N14 -59.8(9) . . . . ?
N11 B1 N13 N14 59.1(9) . . . . ?
N9 B1 N13 C47 125.6(9) . . . . ?
N11 B1 N13 C47 -115.5(9) . . . . ?
C47 N13 N14 C49 -2.2(9) . . . . ?
B1 N13 N14 C49 -177.8(7) . . . . ?
C47 N13 N14 Fe1 176.6(6) . . . . ?
B1 N13 N14 Fe1 1.0(9) . . . . ?
C48 C49 N14 N13 2.5(10) . . . . ?
C50 C49 N14 N13 -176.6(9) . . . . ?
C48 C49 N14 Fe1 -176.0(7) . . . . ?
C50 C49 N14 Fe1 4.9(15) . . . . ?

_refine_diff_density_max         1.366
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.129

_shelxl_version_number           2014/6

