# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1549553'
_audit_update_record             
;
2017-05-12 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H30 Fe N6, 2(C24 H20 B)'
_chemical_formula_sum            'C94 H70 B2 Fe N6'
_chemical_formula_weight         1361.03

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'
N N 0.0061 0.0033 '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'
B B 0.0013 0.0007 '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'

_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                   20.5424(3)
_cell_length_b                   13.9845(2)
_cell_length_c                   24.5450(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.002(2)
_cell_angle_gamma                90
_cell_volume                     6870.39(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    110
_cell_measurement_reflns_used    14026
_cell_measurement_theta_min      3.2770
_cell_measurement_theta_max      28.2830


_exptl_crystal_description       block
_exptl_crystal_colour            purple

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             2848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.276
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.94054
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39824
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.941
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12084
_reflns_number_gt                9979
_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.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;

_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0729P)²+10.7634P] 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         12084
_refine_ls_number_parameters     916
_refine_ls_number_restraints     927
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1640
_refine_ls_wR_factor_gt          0.1559
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_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
C1 C 0.88039(18) 0.0630(3) 0.48270(17) 0.0514(10) Uani 1 1 d . U . . .
H1 H 0.9027 0.0406 0.5176 0.062 Uiso 1 1 calc R U . . .
C2 C 0.9128(2) 0.1265(3) 0.4549(2) 0.0719(13) Uani 1 1 d . U . . .
H2 H 0.9558 0.1470 0.4712 0.086 Uiso 1 1 calc R U . . .
C3 C 0.8817(3) 0.1584(4) 0.4044(2) 0.0844(16) Uani 1 1 d . U . . .
H3 H 0.9032 0.2008 0.3850 0.101 Uiso 1 1 calc R U . . .
C4 C 0.8170(3) 0.1277(3) 0.38089(17) 0.0800(15) Uani 1 1 d . U . . .
H4 H 0.7948 0.1493 0.3458 0.096 Uiso 1 1 calc R U . . .
C5 C 0.7861(2) 0.0647(3) 0.41039(14) 0.0471(9) Uani 1 1 d . U . . .
C6 C 0.71875(19) 0.0247(2) 0.38968(13) 0.0416(8) Uani 1 1 d . U . . .
C7 C 0.6757(2) 0.0393(3) 0.33733(14) 0.0492(9) Uani 1 1 d . U . . .
H7 H 0.6870 0.0831 0.3125 0.059 Uiso 1 1 calc R U . . .
C8 C 0.6173(2) -0.0108(3) 0.32280(14) 0.0497(9) Uani 1 1 d . U . . .
H8 H 0.5890 -0.0012 0.2879 0.060 Uiso 1 1 calc R U . . .
C9 C 0.59984(18) -0.0766(3) 0.36026(14) 0.0424(8) Uani 1 1 d . U . . .
C10 C 0.54248(19) -0.1380(3) 0.34936(16) 0.0537(9) Uani 1 1 d . U . . .
H10 H 0.5116 -0.1341 0.3153 0.064 Uiso 1 1 calc R U . . .
C11 C 0.5331(2) -0.2019(3) 0.38856(18) 0.0601(10) Uani 1 1 d . U . . .
H11 H 0.4958 -0.2414 0.3805 0.072 Uiso 1 1 calc R U . . .
C12 C 0.57841(19) -0.2107(3) 0.44152(17) 0.0514(9) Uani 1 1 d . U . . .
C13 C 0.5742(2) -0.2804(3) 0.4825(2) 0.0692(12) Uani 1 1 d . U . . .
H13 H 0.5405 -0.3262 0.4755 0.083 Uiso 1 1 calc R U . . .
C14 C 0.6192(2) -0.2798(3) 0.5317(2) 0.0663(12) Uani 1 1 d . U . . .
H14 H 0.6162 -0.3256 0.5585 0.080 Uiso 1 1 calc R U . . .
C15 C 0.67055(18) -0.2112(3) 0.54353(16) 0.0475(8) Uani 1 1 d . U . . .
C16 C 0.63285(16) -0.1485(2) 0.45487(14) 0.0379(7) Uani 1 1 d . U . . .
C17 C 0.64395(16) -0.0840(2) 0.41263(13) 0.0350(7) Uani 1 1 d . U . . .
C18 C 0.71559(17) -0.2087(3) 0.59933(16) 0.0475(9) Uani 1 1 d . U . . .
C19 C 0.7569(2) -0.2872(3) 0.61830(19) 0.0592(10) Uani 1 1 d . U . . .
H19 H 0.7567 -0.3404 0.5955 0.071 Uiso 1 1 calc R U . . .
C20 C 0.7980(2) -0.2845(3) 0.6714(2) 0.0695(12) Uani 1 1 d . U . . .
H20 H 0.8262 -0.3359 0.6840 0.083 Uiso 1 1 calc R U . . .
C21 C 0.7979(2) -0.2070(4) 0.7060(2) 0.0689(12) Uani 1 1 d . U . . .
H21 H 0.8257 -0.2061 0.7416 0.083 Uiso 1 1 calc R U . . .
C22 C 0.75635(19) -0.1310(3) 0.68768(19) 0.0617(11) Uani 1 1 d . U . . .
H22 H 0.7557 -0.0790 0.7112 0.074 Uiso 1 1 calc R U . . .
C23 C 0.71553(18) -0.1314(3) 0.63449(17) 0.0514(9) Uani 1 1 d . U . . .
H23 H 0.6879 -0.0793 0.6223 0.062 Uiso 1 1 calc R U . . .
C24 C 0.68064(16) 0.1269(2) 0.51190(14) 0.0412(8) Uani 1 1 d . U . . .
H24 H 0.6535 0.1109 0.4774 0.049 Uiso 1 1 calc R U . . .
C25 C 0.66816(18) 0.2112(3) 0.53689(16) 0.0495(9) Uani 1 1 d . U . . .
H25 H 0.6337 0.2512 0.5192 0.059 Uiso 1 1 calc R U . . .
C26 C 0.70753(17) 0.2355(2) 0.58847(15) 0.0437(8) Uani 1 1 d . U . . .
H26 H 0.6995 0.2916 0.6062 0.052 Uiso 1 1 calc R U . . .
C27 C 0.75864(16) 0.1756(2) 0.61314(13) 0.0341(7) Uani 1 1 d . U . . .
H27 H 0.7857 0.1905 0.6478 0.041 Uiso 1 1 calc R U . . .
C28 C 0.76932(14) 0.0925(2) 0.58551(11) 0.0270(6) Uani 1 1 d . U . . .
C29 C 0.82314(14) 0.0247(2) 0.60673(11) 0.0264(6) Uani 1 1 d . U . . .
C30 C 0.87059(16) 0.0306(2) 0.65792(12) 0.0353(7) Uani 1 1 d . U . . .
H30 H 0.8710 0.0831 0.6812 0.042 Uiso 1 1 calc R U . . .
C31 C 0.91595(16) -0.0412(2) 0.67318(13) 0.0385(7) Uani 1 1 d . U . . .
H31 H 0.9468 -0.0381 0.7073 0.046 Uiso 1 1 calc R U . . .
C32 C 0.91640(15) -0.1200(2) 0.63769(12) 0.0337(7) Uani 1 1 d . U . . .
C33 C 0.95961(16) -0.2008(3) 0.64977(13) 0.0418(8) Uani 1 1 d . U . . .
H33 H 0.9931 -0.2016 0.6824 0.050 Uiso 1 1 calc R U . . .
C34 C 0.95257(17) -0.2762(3) 0.61451(13) 0.0427(8) Uani 1 1 d . U . . .
H34 H 0.9805 -0.3288 0.6240 0.051 Uiso 1 1 calc R U . . .
C35 C 0.90310(15) -0.2774(2) 0.56270(12) 0.0341(7) Uani 1 1 d . U . . .
C36 C 0.89014(17) -0.3559(2) 0.52634(14) 0.0409(8) Uani 1 1 d . U . . .
H36 H 0.9135 -0.4129 0.5352 0.049 Uiso 1 1 calc R U . . .
C37 C 0.84256(17) -0.3475(2) 0.47760(14) 0.0389(7) Uani 1 1 d . U . . .
H37 H 0.8328 -0.3997 0.4537 0.047 Uiso 1 1 calc R U . . .
C38 C 0.80821(15) -0.2607(2) 0.46320(12) 0.0314(6) Uani 1 1 d . U . . .
C39 C 0.86328(14) -0.1959(2) 0.54768(11) 0.0267(6) Uani 1 1 d . U . . .
C40 C 0.86895(14) -0.1198(2) 0.58674(11) 0.0274(6) Uani 1 1 d . U . . .
C41 C 0.76475(15) -0.2508(2) 0.40654(13) 0.0349(7) Uani 1 1 d . U . . .
C42 C 0.71100(17) -0.3129(3) 0.38846(15) 0.0503(9) Uani 1 1 d . U . . .
H42 H 0.7006 -0.3585 0.4128 0.060 Uiso 1 1 calc R U . . .
C43 C 0.67304(18) -0.3064(4) 0.33396(17) 0.0620(11) Uani 1 1 d . U . . .
H43 H 0.6364 -0.3465 0.3222 0.074 Uiso 1 1 calc R U . . .
C44 C 0.6893(2) -0.2417(3) 0.29767(17) 0.0631(11) Uani 1 1 d . U . . .
H44 H 0.6642 -0.2385 0.2611 0.076 Uiso 1 1 calc R U . . .
C45 C 0.7430(2) -0.1807(3) 0.31502(15) 0.0546(10) Uani 1 1 d . U . . .
H45 H 0.7539 -0.1365 0.2902 0.065 Uiso 1 1 calc R U . . .
C46 C 0.78061(16) -0.1856(2) 0.36926(13) 0.0379(7) Uani 1 1 d . U . . .
H46 H 0.8168 -0.1447 0.3807 0.046 Uiso 1 1 calc R U . . .
C47 C 0.52558(17) 0.2555(3) 0.37161(18) 0.0510(9) Uani 1 1 d . U . . .
C48 C 0.4959(3) 0.2030(4) 0.3235(2) 0.0874(17) Uani 1 1 d . U . . .
H48 H 0.4955 0.2295 0.2887 0.105 Uiso 1 1 calc R U . . .
C49 C 0.4675(3) 0.1147(4) 0.3255(3) 0.0998(19) Uani 1 1 d . U . . .
H49 H 0.4480 0.0833 0.2925 0.120 Uiso 1 1 calc R U . . .
C50 C 0.4676(2) 0.0721(3) 0.3761(2) 0.0750(13) Uani 1 1 d . U . . .
H50 H 0.4482 0.0123 0.3775 0.090 Uiso 1 1 calc R U . . .
C51 C 0.4966(2) 0.1190(3) 0.4243(2) 0.0772(13) Uani 1 1 d . U . . .
H51 H 0.4981 0.0906 0.4588 0.093 Uiso 1 1 calc R U . . .
C52 C 0.5240(2) 0.2097(3) 0.4216(2) 0.0648(11) Uani 1 1 d . U . . .
H52 H 0.5422 0.2411 0.4549 0.078 Uiso 1 1 calc R U . . .
C53 C 0.59370(15) 0.4070(2) 0.42642(13) 0.0351(7) Uani 1 1 d . U . . .
C54 C 0.56095(16) 0.4233(2) 0.46977(14) 0.0368(7) Uani 1 1 d . U . . .
H54 H 0.5150 0.4135 0.4626 0.044 Uiso 1 1 calc R U . . .
C55 C 0.59333(18) 0.4535(2) 0.52288(14) 0.0417(8) Uani 1 1 d . U . . .
H55 H 0.5695 0.4616 0.5506 0.050 Uiso 1 1 calc R U . . .
C56 C 0.66101(18) 0.4713(2) 0.53435(15) 0.0429(8) Uani 1 1 d . U . . .
H56 H 0.6833 0.4911 0.5698 0.051 Uiso 1 1 calc R U . . .
C57 C 0.69529(17) 0.4595(3) 0.49261(15) 0.0451(8) Uani 1 1 d . U . . .
H57 H 0.7407 0.4729 0.4996 0.054 Uiso 1 1 calc R U . . .
C58 C 0.66183(16) 0.4272(3) 0.43976(14) 0.0403(8) Uani 1 1 d . U . . .
H58 H 0.6861 0.4189 0.4124 0.048 Uiso 1 1 calc R U . . .
C59 C 0.48545(15) 0.4341(3) 0.34521(13) 0.0411(8) Uani 1 1 d . U . . .
C60 C 0.49136(18) 0.5316(3) 0.33779(16) 0.0527(9) Uani 1 1 d . U . . .
H60 H 0.5340 0.5578 0.3445 0.063 Uiso 1 1 calc R U . . .
C61 C 0.43703(19) 0.5922(3) 0.32080(17) 0.0597(11) Uani 1 1 d . U . . .
H61 H 0.4438 0.6566 0.3143 0.072 Uiso 1 1 calc R U . . .
C62 C 0.37301(18) 0.5570(4) 0.31366(14) 0.0559(10) Uani 1 1 d . U . . .
H62 H 0.3363 0.5974 0.3037 0.067 Uiso 1 1 calc R U . . .
C63 C 0.36454(17) 0.4612(4) 0.32158(14) 0.0550(10) Uani 1 1 d . U . . .
H63 H 0.3217 0.4363 0.3169 0.066 Uiso 1 1 calc R U . . .
C64 C 0.41936(16) 0.4012(3) 0.33649(13) 0.0466(9) Uani 1 1 d . U . . .
H64 H 0.4120 0.3363 0.3409 0.056 Uiso 1 1 calc R U . . .
C65 C 0.59922(16) 0.3647(3) 0.31999(14) 0.0430(8) Uani 1 1 d . U . . .
C66 C 0.5945(3) 0.4216(5) 0.2780(2) 0.0947(19) Uani 1 1 d . U . . .
H66 H 0.5611 0.4678 0.2725 0.114 Uiso 1 1 calc R U . . .
C67 C 0.6366(3) 0.4187(6) 0.2399(2) 0.117(2) Uani 1 1 d . U . . .
H67 H 0.6297 0.4629 0.2109 0.140 Uiso 1 1 calc R U . . .
C68 C 0.6833(2) 0.3583(4) 0.24348(18) 0.0757(14) Uani 1 1 d . U . . .
H68 H 0.7099 0.3561 0.2174 0.091 Uiso 1 1 calc R U . . .
C69 C 0.6931(3) 0.2932(4) 0.2902(3) 0.106(2) Uani 1 1 d . U . . .
H69 H 0.7277 0.2490 0.2959 0.127 Uiso 1 1 calc R U . . .
C70 C 0.6506(3) 0.2972(4) 0.3264(3) 0.109(2) Uani 1 1 d . U . . .
H70 H 0.6563 0.2539 0.3558 0.131 Uiso 1 1 calc R U . . .
C71 C 0.93355(14) 0.3449(2) 0.56730(11) 0.0261(6) Uani 1 1 d . U . . .
C72 C 0.86864(15) 0.3101(2) 0.54693(12) 0.0336(7) Uani 1 1 d . U . . .
H72 H 0.8480 0.2779 0.5716 0.040 Uiso 1 1 calc R U . . .
C73 C 0.83380(16) 0.3208(3) 0.49228(13) 0.0400(8) Uani 1 1 d . U . . .
H73 H 0.7908 0.2964 0.4809 0.048 Uiso 1 1 calc R U . . .
C74 C 0.86303(17) 0.3679(3) 0.45451(13) 0.0419(8) Uani 1 1 d . U . . .
H74 H 0.8395 0.3772 0.4179 0.050 Uiso 1 1 calc R U . . .
C75 C 0.92752(18) 0.4008(2) 0.47181(13) 0.0406(8) Uani 1 1 d . U . . .
H75 H 0.9482 0.4310 0.4464 0.049 Uiso 1 1 calc R U . . .
C76 C 0.96204(15) 0.3891(2) 0.52736(12) 0.0319(7) Uani 1 1 d . U . . .
H76 H 1.0056 0.4117 0.5381 0.038 Uiso 1 1 calc R U . . .
C77 C 1.00337(13) 0.2250(2) 0.64498(12) 0.0280(6) Uani 1 1 d . U . . .
C78 C 0.99861(16) 0.1569(2) 0.60303(14) 0.0381(7) Uani 1 1 d . U . . .
H78 H 0.9740 0.1717 0.5674 0.046 Uiso 1 1 calc R U . . .
C79 C 1.02888(18) 0.0679(3) 0.61194(19) 0.0528(10) Uani 1 1 d . U . . .
H79 H 1.0249 0.0251 0.5824 0.063 Uiso 1 1 calc R U . . .
C80 C 1.06483(17) 0.0424(2) 0.66442(19) 0.0556(10) Uani 1 1 d . U . . .
H80 H 1.0844 -0.0177 0.6707 0.067 Uiso 1 1 calc R U . . .
C81 C 1.07109(16) 0.1074(2) 0.70709(17) 0.0484(9) Uani 1 1 d . U . . .
H81 H 1.0950 0.0912 0.7427 0.058 Uiso 1 1 calc R U . . .
C82 C 1.04191(15) 0.1972(2) 0.69737(14) 0.0362(7) Uani 1 1 d . U . . .
H82 H 1.0481 0.2407 0.7267 0.043 Uiso 1 1 calc R U . . .
C83 C 0.91246(13) 0.3495(2) 0.66983(11) 0.0243(6) Uani 1 1 d . U . . .
C84 C 0.86644(14) 0.4247(2) 0.65634(12) 0.0300(6) Uani 1 1 d . U . . .
H84 H 0.8698 0.4655 0.6271 0.036 Uiso 1 1 calc R U . . .
C85 C 0.81634(15) 0.4409(2) 0.68463(12) 0.0345(7) Uani 1 1 d . U . . .
H85 H 0.7868 0.4915 0.6741 0.041 Uiso 1 1 calc R U . . .
C86 C 0.80998(15) 0.3821(3) 0.72850(12) 0.0361(7) Uani 1 1 d . U . . .
H86 H 0.7767 0.3932 0.7479 0.043 Uiso 1 1 calc R U . . .
C87 C 0.85362(15) 0.3070(2) 0.74287(12) 0.0339(7) Uani 1 1 d . U . . .
H87 H 0.8497 0.2665 0.7720 0.041 Uiso 1 1 calc R U . . .
C88 C 0.90368(14) 0.2913(2) 0.71394(11) 0.0269(6) Uani 1 1 d . U . . .
H88 H 0.9325 0.2399 0.7244 0.032 Uiso 1 1 calc R U . . .
C89 C 1.03143(13) 0.4100(2) 0.65335(11) 0.0238(6) Uani 1 1 d . U . . .
C90 C 1.02394(14) 0.4988(2) 0.67710(11) 0.0256(6) Uani 1 1 d . U . . .
H90 H 0.9820 0.5161 0.6822 0.031 Uiso 1 1 calc R U . . .
C91 C 1.07668(15) 0.5626(2) 0.69343(11) 0.0290(6) Uani 1 1 d . U . . .
H91 H 1.0692 0.6213 0.7088 0.035 Uiso 1 1 calc R U . . .
C92 C 1.13983(14) 0.5400(2) 0.68719(12) 0.0297(6) Uani 1 1 d . U . . .
H92 H 1.1751 0.5825 0.6985 0.036 Uiso 1 1 calc R U . . .
C93 C 1.14961(15) 0.4527(2) 0.66369(13) 0.0331(7) Uani 1 1 d . U . . .
H93 H 1.1918 0.4360 0.6590 0.040 Uiso 1 1 calc R U . . .
C94 C 1.09648(14) 0.3900(2) 0.64719(12) 0.0304(6) Uani 1 1 d . U . . .
H94 H 1.1043 0.3320 0.6313 0.036 Uiso 1 1 calc R U . . .
N1 N 0.81769(13) 0.0320(2) 0.46129(12) 0.0389(6) Uani 1 1 d . U . . .
N2 N 0.70191(11) -0.03575(16) 0.42625(9) 0.02231(12) Uani 1 1 d . U . . .
N3 N 0.67842(13) -0.14691(18) 0.50467(11) 0.0366(6) Uani 1 1 d . U . . .
N4 N 0.73010(11) 0.06714(16) 0.53508(9) 0.02231(12) Uani 1 1 d . U . . .
N5 N 0.82346(11) -0.04941(16) 0.57245(9) 0.0250(5) Uani 1 1 d . U . . .
N6 N 0.81702(11) -0.18558(17) 0.49829(9) 0.0252(5) Uani 1 1 d . U . . .
Fe1 Fe 0.76044(2) -0.05574(3) 0.49956(2) 0.02231(12) Uani 1 1 d . U . . .
B1 B 0.55159(18) 0.3646(3) 0.36583(17) 0.0419(9) Uani 1 1 d . U . . .
B2 B 0.97043(16) 0.3323(2) 0.63393(13) 0.0255(6) Uani 1 1 d . U . . .


_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
C1 N1 1.348(4) . ?
C1 C2 1.379(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.338(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.392(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(5) . ?
C4 H4 0.9300 . ?
C5 N1 1.351(5) . ?
C5 C6 1.472(5) . ?
C6 N2 1.334(4) . ?
C6 C7 1.401(5) . ?
C7 C8 1.365(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.404(5) . ?
C8 H8 0.9300 . ?
C9 C17 1.400(5) . ?
C9 C10 1.434(5) . ?
C10 C11 1.358(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.423(6) . ?
C11 H11 0.9300 . ?
C12 C16 1.397(5) . ?
C12 C13 1.417(6) . ?
C13 C14 1.346(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.407(6) . ?
C14 H14 0.9300 . ?
C15 N3 1.347(4) . ?
C15 C18 1.471(5) . ?
C16 N3 1.362(4) . ?
C16 C17 1.431(4) . ?
C17 N2 1.344(4) . ?
C18 C23 1.384(6) . ?
C18 C19 1.401(5) . ?
C19 C20 1.386(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.377(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.373(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.384(6) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 N4 1.340(4) . ?
C24 C25 1.378(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.383(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.372(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.388(4) . ?
C27 H27 0.9300 . ?
C28 N4 1.363(3) . ?
C28 C29 1.461(4) . ?
C29 N5 1.335(4) . ?
C29 C30 1.409(4) . ?
C30 C31 1.364(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.405(5) . ?
C31 H31 0.9300 . ?
C32 C40 1.402(4) . ?
C32 C33 1.426(5) . ?
C33 C34 1.351(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.438(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.402(5) . ?
C35 C39 1.403(4) . ?
C36 C37 1.369(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.409(5) . ?
C37 H37 0.9300 . ?
C38 N6 1.345(4) . ?
C38 C41 1.480(4) . ?
C39 N6 1.369(4) . ?
C39 C40 1.419(4) . ?
C40 N5 1.348(4) . ?
C41 C46 1.382(5) . ?
C41 C42 1.396(5) . ?
C42 C43 1.392(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.363(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.384(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.382(5) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C52 1.390(6) . ?
C47 C48 1.408(6) . ?
C47 B1 1.633(6) . ?
C48 C49 1.371(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.377(8) . ?
C49 H49 0.9300 . ?
C50 C51 1.366(7) . ?
C50 H50 0.9300 . ?
C51 C52 1.396(6) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C58 1.393(4) . ?
C53 C54 1.400(4) . ?
C53 B1 1.653(5) . ?
C54 C55 1.389(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.378(5) . ?
C55 H55 0.9300 . ?
C56 C57 1.378(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.399(5) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 C60 1.383(5) . ?
C59 C64 1.404(5) . ?
C59 B1 1.655(5) . ?
C60 C61 1.389(5) . ?
C60 H60 0.9300 . ?
C61 C62 1.378(6) . ?
C61 H61 0.9300 . ?
C62 C63 1.370(6) . ?
C62 H62 0.9300 . ?
C63 C64 1.386(5) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 C66 1.288(6) . ?
C65 C70 1.397(6) . ?
C65 B1 1.649(5) . ?
C66 C67 1.411(6) . ?
C66 H66 0.9300 . ?
C67 C68 1.266(7) . ?
C67 H67 0.9300 . ?
C68 C69 1.443(8) . ?
C68 H68 0.9300 . ?
C69 C70 1.378(7) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
C71 C76 1.394(4) . ?
C71 C72 1.402(4) . ?
C71 B2 1.650(4) . ?
C72 C73 1.379(4) . ?
C72 H72 0.9300 . ?
C73 C74 1.380(5) . ?
C73 H73 0.9300 . ?
C74 C75 1.376(5) . ?
C74 H74 0.9300 . ?
C75 C76 1.398(4) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C77 C78 1.389(4) . ?
C77 C82 1.405(4) . ?
C77 B2 1.644(4) . ?
C78 C79 1.387(5) . ?
C78 H78 0.9300 . ?
C79 C80 1.380(6) . ?
C79 H79 0.9300 . ?
C80 C81 1.370(6) . ?
C80 H80 0.9300 . ?
C81 C82 1.389(5) . ?
C81 H81 0.9300 . ?
C82 H82 0.9300 . ?
C83 C88 1.398(4) . ?
C83 C84 1.404(4) . ?
C83 B2 1.650(4) . ?
C84 C85 1.383(4) . ?
C84 H84 0.9300 . ?
C85 C86 1.384(4) . ?
C85 H85 0.9300 . ?
C86 C87 1.374(5) . ?
C86 H86 0.9300 . ?
C87 C88 1.392(4) . ?
C87 H87 0.9300 . ?
C88 H88 0.9300 . ?
C89 C90 1.395(4) . ?
C89 C94 1.406(4) . ?
C89 B2 1.646(4) . ?
C90 C91 1.391(4) . ?
C90 H90 0.9300 . ?
C91 C92 1.377(4) . ?
C91 H91 0.9300 . ?
C92 C93 1.385(4) . ?
C92 H92 0.9300 . ?
C93 C94 1.387(4) . ?
C93 H93 0.9300 . ?
C94 H94 0.9300 . ?
N1 Fe1 2.066(3) . ?
N2 Fe1 1.946(2) . ?
N3 Fe1 2.139(3) . ?
N4 Fe1 2.085(2) . ?
N5 Fe1 1.960(2) . ?
N6 Fe1 2.160(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.6(4) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 119.5(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 121.2(4) . . ?
N1 C5 C6 114.2(3) . . ?
C4 C5 C6 124.6(4) . . ?
N2 C6 C7 120.2(3) . . ?
N2 C6 C5 112.0(3) . . ?
C7 C6 C5 127.7(3) . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.3(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C17 C9 C8 116.2(3) . . ?
C17 C9 C10 117.5(3) . . ?
C8 C9 C10 126.2(3) . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 122.4(4) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C16 C12 C13 115.8(4) . . ?
C16 C12 C11 119.0(3) . . ?
C13 C12 C11 125.2(4) . . ?
C14 C13 C12 119.6(4) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 121.4(4) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
N3 C15 C14 120.9(4) . . ?
N3 C15 C18 119.5(3) . . ?
C14 C15 C18 119.6(3) . . ?
N3 C16 C12 125.0(3) . . ?
N3 C16 C17 116.8(3) . . ?
C12 C16 C17 118.2(3) . . ?
N2 C17 C9 123.0(3) . . ?
N2 C17 C16 114.4(3) . . ?
C9 C17 C16 122.4(3) . . ?
C23 C18 C19 119.4(4) . . ?
C23 C18 C15 120.7(3) . . ?
C19 C18 C15 119.9(4) . . ?
C20 C19 C18 119.1(4) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C21 C20 C19 121.0(4) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C20 119.7(4) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 120.4(5) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C18 120.4(4) . . ?
C22 C23 H23 119.8 . . ?
C18 C23 H23 119.8 . . ?
N4 C24 C25 122.9(3) . . ?
N4 C24 H24 118.5 . . ?
C25 C24 H24 118.5 . . ?
C24 C25 C26 119.2(3) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C27 C26 C25 119.1(3) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 119.0(3) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
N4 C28 C27 122.4(3) . . ?
N4 C28 C29 113.6(2) . . ?
C27 C28 C29 124.0(3) . . ?
N5 C29 C30 120.5(3) . . ?
N5 C29 C28 112.9(2) . . ?
C30 C29 C28 126.6(3) . . ?
C31 C30 C29 119.7(3) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C40 C32 C31 116.8(3) . . ?
C40 C32 C33 117.5(3) . . ?
C31 C32 C33 125.6(3) . . ?
C34 C33 C32 120.9(3) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 121.9(3) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
C36 C35 C39 116.9(3) . . ?
C36 C35 C34 124.5(3) . . ?
C39 C35 C34 118.5(3) . . ?
C37 C36 C35 119.0(3) . . ?
C37 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C36 C37 C38 120.8(3) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
N6 C38 C37 121.7(3) . . ?
N6 C38 C41 119.7(3) . . ?
C37 C38 C41 118.6(3) . . ?
N6 C39 C35 124.4(3) . . ?
N6 C39 C40 117.0(2) . . ?
C35 C39 C40 118.5(3) . . ?
N5 C40 C32 122.4(3) . . ?
N5 C40 C39 115.1(2) . . ?
C32 C40 C39 122.4(3) . . ?
C46 C41 C42 119.2(3) . . ?
C46 C41 C38 120.1(3) . . ?
C42 C41 C38 120.5(3) . . ?
C43 C42 C41 119.8(4) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C44 C43 C42 120.3(4) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 120.2(4) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C46 C45 C44 120.0(4) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C41 120.4(3) . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
C52 C47 C48 114.1(4) . . ?
C52 C47 B1 125.4(3) . . ?
C48 C47 B1 120.2(4) . . ?
C49 C48 C47 123.1(5) . . ?
C49 C48 H48 118.4 . . ?
C47 C48 H48 118.4 . . ?
C48 C49 C50 120.5(5) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C51 C50 C49 119.0(5) . . ?
C51 C50 H50 120.5 . . ?
C49 C50 H50 120.5 . . ?
C50 C51 C52 119.8(5) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
C47 C52 C51 123.4(4) . . ?
C47 C52 H52 118.3 . . ?
C51 C52 H52 118.3 . . ?
C58 C53 C54 114.7(3) . . ?
C58 C53 B1 125.4(3) . . ?
C54 C53 B1 119.9(3) . . ?
C55 C54 C53 123.5(3) . . ?
C55 C54 H54 118.2 . . ?
C53 C54 H54 118.2 . . ?
C56 C55 C54 119.7(3) . . ?
C56 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C57 C56 C55 119.2(3) . . ?
C57 C56 H56 120.4 . . ?
C55 C56 H56 120.4 . . ?
C56 C57 C58 120.1(3) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C53 C58 C57 122.8(3) . . ?
C53 C58 H58 118.6 . . ?
C57 C58 H58 118.6 . . ?
C60 C59 C64 114.4(3) . . ?
C60 C59 B1 121.9(3) . . ?
C64 C59 B1 123.6(3) . . ?
C59 C60 C61 123.5(4) . . ?
C59 C60 H60 118.2 . . ?
C61 C60 H60 118.2 . . ?
C62 C61 C60 119.9(4) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C63 C62 C61 118.7(4) . . ?
C63 C62 H62 120.7 . . ?
C61 C62 H62 120.7 . . ?
C62 C63 C64 120.5(4) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 H63 119.7 . . ?
C63 C64 C59 122.8(4) . . ?
C63 C64 H64 118.6 . . ?
C59 C64 H64 118.6 . . ?
C66 C65 C70 115.2(4) . . ?
C66 C65 B1 126.7(4) . . ?
C70 C65 B1 118.2(4) . . ?
C65 C66 C67 124.5(5) . . ?
C65 C66 H66 117.8 . . ?
C67 C66 H66 117.8 . . ?
C68 C67 C66 122.8(6) . . ?
C68 C67 H67 118.6 . . ?
C66 C67 H67 118.6 . . ?
C67 C68 C69 116.3(4) . . ?
C67 C68 H68 121.8 . . ?
C69 C68 H68 121.8 . . ?
C70 C69 C68 119.4(5) . . ?
C70 C69 H69 120.3 . . ?
C68 C69 H69 120.3 . . ?
C69 C70 C65 121.8(6) . . ?
C69 C70 H70 119.1 . . ?
C65 C70 H70 119.1 . . ?
C76 C71 C72 114.8(3) . . ?
C76 C71 B2 124.9(3) . . ?
C72 C71 B2 120.3(2) . . ?
C73 C72 C71 123.6(3) . . ?
C73 C72 H72 118.2 . . ?
C71 C72 H72 118.2 . . ?
C72 C73 C74 119.8(3) . . ?
C72 C73 H73 120.1 . . ?
C74 C73 H73 120.1 . . ?
C75 C74 C73 119.1(3) . . ?
C75 C74 H74 120.4 . . ?
C73 C74 H74 120.4 . . ?
C74 C75 C76 120.2(3) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 H75 119.9 . . ?
C71 C76 C75 122.4(3) . . ?
C71 C76 H76 118.8 . . ?
C75 C76 H76 118.8 . . ?
C78 C77 C82 114.8(3) . . ?
C78 C77 B2 123.1(3) . . ?
C82 C77 B2 122.0(3) . . ?
C79 C78 C77 123.0(3) . . ?
C79 C78 H78 118.5 . . ?
C77 C78 H78 118.5 . . ?
C80 C79 C78 120.4(4) . . ?
C80 C79 H79 119.8 . . ?
C78 C79 H79 119.8 . . ?
C81 C80 C79 118.7(3) . . ?
C81 C80 H80 120.6 . . ?
C79 C80 H80 120.6 . . ?
C80 C81 C82 120.4(3) . . ?
C80 C81 H81 119.8 . . ?
C82 C81 H81 119.8 . . ?
C81 C82 C77 122.7(3) . . ?
C81 C82 H82 118.7 . . ?
C77 C82 H82 118.7 . . ?
C88 C83 C84 114.9(3) . . ?
C88 C83 B2 124.3(2) . . ?
C84 C83 B2 120.8(2) . . ?
C85 C84 C83 122.8(3) . . ?
C85 C84 H84 118.6 . . ?
C83 C84 H84 118.6 . . ?
C84 C85 C86 120.3(3) . . ?
C84 C85 H85 119.9 . . ?
C86 C85 H85 119.9 . . ?
C87 C86 C85 118.9(3) . . ?
C87 C86 H86 120.5 . . ?
C85 C86 H86 120.5 . . ?
C86 C87 C88 120.2(3) . . ?
C86 C87 H87 119.9 . . ?
C88 C87 H87 119.9 . . ?
C87 C88 C83 122.8(3) . . ?
C87 C88 H88 118.6 . . ?
C83 C88 H88 118.6 . . ?
C90 C89 C94 114.8(3) . . ?
C90 C89 B2 124.1(2) . . ?
C94 C89 B2 121.2(2) . . ?
C91 C90 C89 122.6(3) . . ?
C91 C90 H90 118.7 . . ?
C89 C90 H90 118.7 . . ?
C92 C91 C90 120.9(3) . . ?
C92 C91 H91 119.6 . . ?
C90 C91 H91 119.6 . . ?
C91 C92 C93 118.5(3) . . ?
C91 C92 H92 120.8 . . ?
C93 C92 H92 120.8 . . ?
C92 C93 C94 120.0(3) . . ?
C92 C93 H93 120.0 . . ?
C94 C93 H93 120.0 . . ?
C93 C94 C89 123.2(3) . . ?
C93 C94 H94 118.4 . . ?
C89 C94 H94 118.4 . . ?
C1 N1 C5 118.0(3) . . ?
C1 N1 Fe1 127.2(3) . . ?
C5 N1 Fe1 114.6(2) . . ?
C6 N2 C17 120.0(3) . . ?
C6 N2 Fe1 120.9(2) . . ?
C17 N2 Fe1 119.10(19) . . ?
C15 N3 C16 117.2(3) . . ?
C15 N3 Fe1 131.4(3) . . ?
C16 N3 Fe1 110.39(19) . . ?
C24 N4 C28 117.4(3) . . ?
C24 N4 Fe1 127.3(2) . . ?
C28 N4 Fe1 115.04(18) . . ?
C29 N5 C40 120.2(2) . . ?
C29 N5 Fe1 120.94(19) . . ?
C40 N5 Fe1 118.77(18) . . ?
C38 N6 C39 116.9(2) . . ?
C38 N6 Fe1 132.1(2) . . ?
C39 N6 Fe1 110.13(17) . . ?
N2 Fe1 N5 168.84(10) . . ?
N2 Fe1 N1 77.93(10) . . ?
N5 Fe1 N1 93.52(10) . . ?
N2 Fe1 N4 95.02(9) . . ?
N5 Fe1 N4 77.25(9) . . ?
N1 Fe1 N4 87.41(9) . . ?
N2 Fe1 N3 78.98(10) . . ?
N5 Fe1 N3 109.91(10) . . ?
N1 Fe1 N3 156.52(11) . . ?
N4 Fe1 N3 98.82(9) . . ?
N2 Fe1 N6 109.27(9) . . ?
N5 Fe1 N6 78.70(9) . . ?
N1 Fe1 N6 97.45(10) . . ?
N4 Fe1 N6 155.71(9) . . ?
N3 Fe1 N6 86.18(9) . . ?
C47 B1 C65 108.4(3) . . ?
C47 B1 C53 111.9(3) . . ?
C65 B1 C53 110.0(3) . . ?
C47 B1 C59 108.3(3) . . ?
C65 B1 C59 111.3(3) . . ?
C53 B1 C59 106.9(3) . . ?
C77 B2 C89 107.3(2) . . ?
C77 B2 C71 110.0(2) . . ?
C89 B2 C71 111.5(2) . . ?
C77 B2 C83 111.4(2) . . ?
C89 B2 C83 110.1(2) . . ?
C71 B2 C83 106.7(2) . . ?

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 -0.8(6) . . . . ?
C1 C2 C3 C4 0.6(7) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
C3 C4 C5 N1 -0.4(6) . . . . ?
C3 C4 C5 C6 -178.2(4) . . . . ?
N1 C5 C6 N2 0.8(4) . . . . ?
C4 C5 C6 N2 178.7(4) . . . . ?
N1 C5 C6 C7 -175.3(3) . . . . ?
C4 C5 C6 C7 2.6(6) . . . . ?
N2 C6 C7 C8 -2.1(5) . . . . ?
C5 C6 C7 C8 173.6(4) . . . . ?
C6 C7 C8 C9 0.4(6) . . . . ?
C7 C8 C9 C17 2.4(5) . . . . ?
C7 C8 C9 C10 -175.9(4) . . . . ?
C17 C9 C10 C11 -1.4(5) . . . . ?
C8 C9 C10 C11 176.8(4) . . . . ?
C9 C10 C11 C12 0.5(6) . . . . ?
C10 C11 C12 C16 3.0(6) . . . . ?
C10 C11 C12 C13 -175.2(4) . . . . ?
C16 C12 C13 C14 3.5(6) . . . . ?
C11 C12 C13 C14 -178.3(4) . . . . ?
C12 C13 C14 C15 0.0(7) . . . . ?
C13 C14 C15 N3 -3.5(6) . . . . ?
C13 C14 C15 C18 175.5(4) . . . . ?
C13 C12 C16 N3 -4.1(5) . . . . ?
C11 C12 C16 N3 177.5(3) . . . . ?
C13 C12 C16 C17 173.0(3) . . . . ?
C11 C12 C16 C17 -5.4(5) . . . . ?
C8 C9 C17 N2 -3.6(5) . . . . ?
C10 C9 C17 N2 174.8(3) . . . . ?
C8 C9 C17 C16 -179.6(3) . . . . ?
C10 C9 C17 C16 -1.2(5) . . . . ?
N3 C16 C17 N2 5.7(4) . . . . ?
C12 C16 C17 N2 -171.6(3) . . . . ?
N3 C16 C17 C9 -178.1(3) . . . . ?
C12 C16 C17 C9 4.6(5) . . . . ?
N3 C15 C18 C23 65.1(4) . . . . ?
C14 C15 C18 C23 -113.9(4) . . . . ?
N3 C15 C18 C19 -117.9(4) . . . . ?
C14 C15 C18 C19 63.2(5) . . . . ?
C23 C18 C19 C20 -1.6(5) . . . . ?
C15 C18 C19 C20 -178.6(3) . . . . ?
C18 C19 C20 C21 1.2(6) . . . . ?
C19 C20 C21 C22 0.0(6) . . . . ?
C20 C21 C22 C23 -1.0(6) . . . . ?
C21 C22 C23 C18 0.6(6) . . . . ?
C19 C18 C23 C22 0.7(5) . . . . ?
C15 C18 C23 C22 177.7(3) . . . . ?
N4 C24 C25 C26 -0.8(5) . . . . ?
C24 C25 C26 C27 0.9(5) . . . . ?
C25 C26 C27 C28 0.1(5) . . . . ?
C26 C27 C28 N4 -1.2(4) . . . . ?
C26 C27 C28 C29 178.2(3) . . . . ?
N4 C28 C29 N5 0.0(3) . . . . ?
C27 C28 C29 N5 -179.5(3) . . . . ?
N4 C28 C29 C30 -178.6(3) . . . . ?
C27 C28 C29 C30 1.9(5) . . . . ?
N5 C29 C30 C31 -1.8(4) . . . . ?
C28 C29 C30 C31 176.7(3) . . . . ?
C29 C30 C31 C32 1.2(5) . . . . ?
C30 C31 C32 C40 0.5(5) . . . . ?
C30 C31 C32 C33 -177.7(3) . . . . ?
C40 C32 C33 C34 -3.2(5) . . . . ?
C31 C32 C33 C34 174.9(3) . . . . ?
C32 C33 C34 C35 2.1(5) . . . . ?
C33 C34 C35 C36 -175.2(3) . . . . ?
C33 C34 C35 C39 2.8(5) . . . . ?
C39 C35 C36 C37 3.3(4) . . . . ?
C34 C35 C36 C37 -178.7(3) . . . . ?
C35 C36 C37 C38 1.7(5) . . . . ?
C36 C37 C38 N6 -5.0(5) . . . . ?
C36 C37 C38 C41 171.1(3) . . . . ?
C36 C35 C39 N6 -5.6(4) . . . . ?
C34 C35 C39 N6 176.3(3) . . . . ?
C36 C35 C39 C40 172.0(3) . . . . ?
C34 C35 C39 C40 -6.2(4) . . . . ?
C31 C32 C40 N5 -1.8(4) . . . . ?
C33 C32 C40 N5 176.5(3) . . . . ?
C31 C32 C40 C39 -178.7(3) . . . . ?
C33 C32 C40 C39 -0.4(4) . . . . ?
N6 C39 C40 N5 5.7(4) . . . . ?
C35 C39 C40 N5 -172.0(3) . . . . ?
N6 C39 C40 C32 -177.2(3) . . . . ?
C35 C39 C40 C32 5.1(4) . . . . ?
N6 C38 C41 C46 61.6(4) . . . . ?
C37 C38 C41 C46 -114.6(3) . . . . ?
N6 C38 C41 C42 -124.2(3) . . . . ?
C37 C38 C41 C42 59.6(4) . . . . ?
C46 C41 C42 C43 -1.9(5) . . . . ?
C38 C41 C42 C43 -176.2(3) . . . . ?
C41 C42 C43 C44 2.0(6) . . . . ?
C42 C43 C44 C45 -1.1(6) . . . . ?
C43 C44 C45 C46 0.2(6) . . . . ?
C44 C45 C46 C41 -0.2(5) . . . . ?
C42 C41 C46 C45 1.1(5) . . . . ?
C38 C41 C46 C45 175.3(3) . . . . ?
C52 C47 C48 C49 0.4(7) . . . . ?
B1 C47 C48 C49 -173.8(5) . . . . ?
C47 C48 C49 C50 -0.7(9) . . . . ?
C48 C49 C50 C51 -0.3(8) . . . . ?
C49 C50 C51 C52 1.6(7) . . . . ?
C48 C47 C52 C51 1.0(6) . . . . ?
B1 C47 C52 C51 174.9(4) . . . . ?
C50 C51 C52 C47 -2.1(7) . . . . ?
C58 C53 C54 C55 -2.6(5) . . . . ?
B1 C53 C54 C55 176.1(3) . . . . ?
C53 C54 C55 C56 1.8(5) . . . . ?
C54 C55 C56 C57 0.4(5) . . . . ?
C55 C56 C57 C58 -1.7(5) . . . . ?
C54 C53 C58 C57 1.2(5) . . . . ?
B1 C53 C58 C57 -177.4(3) . . . . ?
C56 C57 C58 C53 0.9(6) . . . . ?
C64 C59 C60 C61 -2.6(5) . . . . ?
B1 C59 C60 C61 -179.7(3) . . . . ?
C59 C60 C61 C62 3.9(6) . . . . ?
C60 C61 C62 C63 -2.4(6) . . . . ?
C61 C62 C63 C64 0.0(5) . . . . ?
C62 C63 C64 C59 1.2(5) . . . . ?
C60 C59 C64 C63 0.1(5) . . . . ?
B1 C59 C64 C63 177.1(3) . . . . ?
C70 C65 C66 C67 0.4(9) . . . . ?
B1 C65 C66 C67 -179.9(6) . . . . ?
C65 C66 C67 C68 0.3(12) . . . . ?
C66 C67 C68 C69 -1.8(10) . . . . ?
C67 C68 C69 C70 2.5(9) . . . . ?
C68 C69 C70 C65 -1.9(10) . . . . ?
C66 C65 C70 C69 0.4(9) . . . . ?
B1 C65 C70 C69 -179.3(5) . . . . ?
C76 C71 C72 C73 -2.2(5) . . . . ?
B2 C71 C72 C73 177.7(3) . . . . ?
C71 C72 C73 C74 0.1(5) . . . . ?
C72 C73 C74 C75 2.0(5) . . . . ?
C73 C74 C75 C76 -1.9(5) . . . . ?
C72 C71 C76 C75 2.3(4) . . . . ?
B2 C71 C76 C75 -177.7(3) . . . . ?
C74 C75 C76 C71 -0.3(5) . . . . ?
C82 C77 C78 C79 0.6(5) . . . . ?
B2 C77 C78 C79 177.1(3) . . . . ?
C77 C78 C79 C80 1.2(6) . . . . ?
C78 C79 C80 C81 -1.3(6) . . . . ?
C79 C80 C81 C82 -0.2(6) . . . . ?
C80 C81 C82 C77 2.1(5) . . . . ?
C78 C77 C82 C81 -2.2(4) . . . . ?
B2 C77 C82 C81 -178.8(3) . . . . ?
C88 C83 C84 C85 0.4(4) . . . . ?
B2 C83 C84 C85 178.9(3) . . . . ?
C83 C84 C85 C86 0.3(5) . . . . ?
C84 C85 C86 C87 -0.8(5) . . . . ?
C85 C86 C87 C88 0.6(5) . . . . ?
C86 C87 C88 C83 0.1(4) . . . . ?
C84 C83 C88 C87 -0.6(4) . . . . ?
B2 C83 C88 C87 -179.1(3) . . . . ?
C94 C89 C90 C91 0.0(4) . . . . ?
B2 C89 C90 C91 179.5(2) . . . . ?
C89 C90 C91 C92 -0.6(4) . . . . ?
C90 C91 C92 C93 0.7(4) . . . . ?
C91 C92 C93 C94 -0.2(4) . . . . ?
C92 C93 C94 C89 -0.4(5) . . . . ?
C90 C89 C94 C93 0.5(4) . . . . ?
B2 C89 C94 C93 -179.0(3) . . . . ?
C2 C1 N1 C5 0.4(5) . . . . ?
C2 C1 N1 Fe1 -175.8(3) . . . . ?
C4 C5 N1 C1 0.2(5) . . . . ?
C6 C5 N1 C1 178.2(3) . . . . ?
C4 C5 N1 Fe1 176.9(3) . . . . ?
C6 C5 N1 Fe1 -5.1(4) . . . . ?
C7 C6 N2 C17 1.0(5) . . . . ?
C5 C6 N2 C17 -175.4(3) . . . . ?
C7 C6 N2 Fe1 -179.2(3) . . . . ?
C5 C6 N2 Fe1 4.4(4) . . . . ?
C9 C17 N2 C6 2.0(4) . . . . ?
C16 C17 N2 C6 178.2(3) . . . . ?
C9 C17 N2 Fe1 -177.8(2) . . . . ?
C16 C17 N2 Fe1 -1.6(3) . . . . ?
C14 C15 N3 C16 3.0(5) . . . . ?
C18 C15 N3 C16 -176.0(3) . . . . ?
C14 C15 N3 Fe1 -164.1(3) . . . . ?
C18 C15 N3 Fe1 17.0(5) . . . . ?
C12 C16 N3 C15 0.9(5) . . . . ?
C17 C16 N3 C15 -176.2(3) . . . . ?
C12 C16 N3 Fe1 170.6(3) . . . . ?
C17 C16 N3 Fe1 -6.6(3) . . . . ?
C25 C24 N4 C28 -0.3(5) . . . . ?
C25 C24 N4 Fe1 -174.1(3) . . . . ?
C27 C28 N4 C24 1.3(4) . . . . ?
C29 C28 N4 C24 -178.2(3) . . . . ?
C27 C28 N4 Fe1 175.9(2) . . . . ?
C29 C28 N4 Fe1 -3.7(3) . . . . ?
C30 C29 N5 C40 0.5(4) . . . . ?
C28 C29 N5 C40 -178.2(2) . . . . ?
C30 C29 N5 Fe1 -177.2(2) . . . . ?
C28 C29 N5 Fe1 4.1(3) . . . . ?
C32 C40 N5 C29 1.3(4) . . . . ?
C39 C40 N5 C29 178.4(2) . . . . ?
C32 C40 N5 Fe1 179.1(2) . . . . ?
C39 C40 N5 Fe1 -3.8(3) . . . . ?
C37 C38 N6 C39 2.9(4) . . . . ?
C41 C38 N6 C39 -173.1(2) . . . . ?
C37 C38 N6 Fe1 -164.9(2) . . . . ?
C41 C38 N6 Fe1 19.0(4) . . . . ?
C35 C39 N6 C38 2.4(4) . . . . ?
C40 C39 N6 C38 -175.1(2) . . . . ?
C35 C39 N6 Fe1 172.9(2) . . . . ?
C40 C39 N6 Fe1 -4.7(3) . . . . ?
C52 C47 B1 C65 135.8(4) . . . . ?
C48 C47 B1 C65 -50.7(5) . . . . ?
C52 C47 B1 C53 14.3(5) . . . . ?
C48 C47 B1 C53 -172.3(4) . . . . ?
C52 C47 B1 C59 -103.3(4) . . . . ?
C48 C47 B1 C59 70.1(4) . . . . ?
C66 C65 B1 C47 130.2(5) . . . . ?
C70 C65 B1 C47 -50.2(5) . . . . ?
C66 C65 B1 C53 -107.2(5) . . . . ?
C70 C65 B1 C53 72.5(5) . . . . ?
C66 C65 B1 C59 11.2(6) . . . . ?
C70 C65 B1 C59 -169.2(4) . . . . ?
C58 C53 B1 C47 112.1(4) . . . . ?
C54 C53 B1 C47 -66.4(4) . . . . ?
C58 C53 B1 C65 -8.5(5) . . . . ?
C54 C53 B1 C65 173.0(3) . . . . ?
C58 C53 B1 C59 -129.5(3) . . . . ?
C54 C53 B1 C59 52.0(4) . . . . ?
C60 C59 B1 C47 178.5(3) . . . . ?
C64 C59 B1 C47 1.7(4) . . . . ?
C60 C59 B1 C65 -62.4(4) . . . . ?
C64 C59 B1 C65 120.8(3) . . . . ?
C60 C59 B1 C53 57.8(4) . . . . ?
C64 C59 B1 C53 -119.0(3) . . . . ?
C78 C77 B2 C89 -122.2(3) . . . . ?
C82 C77 B2 C89 54.1(3) . . . . ?
C78 C77 B2 C71 -0.9(4) . . . . ?
C82 C77 B2 C71 175.5(3) . . . . ?
C78 C77 B2 C83 117.3(3) . . . . ?
C82 C77 B2 C83 -66.4(3) . . . . ?
C90 C89 B2 C77 -146.2(3) . . . . ?
C94 C89 B2 C77 33.3(3) . . . . ?
C90 C89 B2 C71 93.3(3) . . . . ?
C94 C89 B2 C71 -87.2(3) . . . . ?
C90 C89 B2 C83 -24.9(4) . . . . ?
C94 C89 B2 C83 154.6(2) . . . . ?
C76 C71 B2 C77 -97.7(3) . . . . ?
C72 C71 B2 C77 82.4(3) . . . . ?
C76 C71 B2 C89 21.2(4) . . . . ?
C72 C71 B2 C89 -158.8(3) . . . . ?
C76 C71 B2 C83 141.4(3) . . . . ?
C72 C71 B2 C83 -38.6(3) . . . . ?
C88 C83 B2 C77 14.7(4) . . . . ?
C84 C83 B2 C77 -163.6(2) . . . . ?
C88 C83 B2 C89 -104.1(3) . . . . ?
C84 C83 B2 C89 77.6(3) . . . . ?
C88 C83 B2 C71 134.8(3) . . . . ?
C84 C83 B2 C71 -43.6(3) . . . . ?

_refine_diff_density_max         1.536
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.064

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1549555'
_audit_update_record             
;
2017-05-12 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H30 Fe N6, 2(B F4), 2(C3 H6 O)'

_chemical_formula_sum            'C52 H42 B2 F8 Fe N6 O2'
_chemical_formula_weight         1012.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

_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+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   14.3151(5)
_cell_length_b                   7.6008(3)
_cell_length_c                   22.0055(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.758(4)
_cell_angle_gamma                90
_cell_volume                     2382.24(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    110
_cell_measurement_reflns_used    2457
_cell_measurement_theta_min      3.8820
_cell_measurement_theta_max      66.2530


_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    3.225
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.41590
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7260
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.869
_diffrn_reflns_theta_max         64.981
_diffrn_reflns_theta_full        65.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             4010
_reflns_number_gt                3320
_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.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;

_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1080P)²+0.7911P] 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         4010
_refine_ls_number_parameters     321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1741
_refine_ls_wR_factor_gt          0.1599
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
C1 C 0.7854(2) 0.5665(4) 0.63275(15) 0.0365(7) Uani 1 1 d . . . . .
H1 H 0.8485 0.5666 0.6475 0.044 Uiso 1 1 calc R U . . .
C1A C 0.4339(3) -0.2995(6) 0.8489(2) 0.0591(11) Uani 1 1 d . . . . .
C2 C 0.7602(3) 0.6341(4) 0.57424(16) 0.0411(8) Uani 1 1 d . . . . .
H2 H 0.8060 0.6731 0.5503 0.049 Uiso 1 1 calc R U . . .
C2A C 0.4379(4) -0.3069(8) 0.9159(3) 0.0858(16) Uani 1 1 d . . . . .
H2A1 H 0.5022 -0.3125 0.9330 0.129 Uiso 1 1 calc R U . . .
H2A2 H 0.4051 -0.4094 0.9278 0.129 Uiso 1 1 calc R U . . .
H2A3 H 0.4090 -0.2034 0.9306 0.129 Uiso 1 1 calc R U . . .
C3 C 0.6667(3) 0.6420(4) 0.55270(15) 0.0396(8) Uani 1 1 d . . . . .
H3 H 0.6485 0.6873 0.5141 0.048 Uiso 1 1 calc R U . . .
C3A C 0.3384(4) -0.2887(8) 0.8144(3) 0.0834(16) Uani 1 1 d . . . . .
H3A1 H 0.3446 -0.2831 0.7714 0.125 Uiso 1 1 calc R U . . .
H3A2 H 0.3069 -0.1850 0.8266 0.125 Uiso 1 1 calc R U . . .
H3A3 H 0.3026 -0.3909 0.8230 0.125 Uiso 1 1 calc R U . . .
C4 C 0.5991(2) 0.5812(4) 0.58956(15) 0.0366(7) Uani 1 1 d . . . . .
C6 C 0.4995(2) 0.5848(4) 0.57183(15) 0.0388(7) Uani 1 1 d . . . . .
H6 H 0.4775 0.6341 0.5344 0.047 Uiso 1 1 calc R U . . .
C7 C 0.4373(2) 0.5186(4) 0.60802(15) 0.0396(7) Uani 1 1 d . . . . .
H7 H 0.3733 0.5243 0.5954 0.047 Uiso 1 1 calc R U . . .
C8 C 0.4685(2) 0.4402(4) 0.66520(15) 0.0360(7) Uani 1 1 d . . . . .
C10 C 0.4091(2) 0.3615(4) 0.70490(16) 0.0391(7) Uani 1 1 d . . . . .
H10 H 0.3444 0.3627 0.6950 0.047 Uiso 1 1 calc R U . . .
C11 C 0.4465(2) 0.2834(4) 0.75798(16) 0.0381(7) Uani 1 1 d . . . . .
H11 H 0.4074 0.2332 0.7845 0.046 Uiso 1 1 calc R U . . .
C12 C 0.5444(2) 0.2797(4) 0.77211(14) 0.0331(7) Uani 1 1 d . . . . .
C5 C 0.6312(2) 0.5101(4) 0.64621(14) 0.0319(7) Uani 1 1 d . . . . .
C9 C 0.5651(2) 0.4349(4) 0.68375(14) 0.0329(7) Uani 1 1 d . . . . .
C13 C 0.5929(2) 0.1937(4) 0.82643(15) 0.0341(7) Uani 1 1 d . . . . .
C14 C 0.5470(3) 0.1595(4) 0.87748(16) 0.0399(8) Uani 1 1 d . . . . .
H14 H 0.4829 0.1799 0.8771 0.048 Uiso 1 1 calc R U . . .
C15 C 0.5986(2) 0.0942(5) 0.92914(15) 0.0416(8) Uani 1 1 d . . . . .
H15 H 0.5698 0.0730 0.9645 0.050 Uiso 1 1 calc R U . . .
C16 C 0.6924(2) 0.0611(4) 0.92772(15) 0.0393(7) Uani 1 1 d . . . . .
H16 H 0.7280 0.0183 0.9623 0.047 Uiso 1 1 calc R U . . .
C17 C 0.7345(2) 0.0922(4) 0.87392(14) 0.0332(7) Uani 1 1 d . . . . .
C18 C 0.8344(2) 0.0497(4) 0.86963(14) 0.0349(7) Uani 1 1 d . . . . .
C19 C 0.9021(2) 0.0896(4) 0.91850(15) 0.0397(8) Uani 1 1 d . . . . .
H19 H 0.8837 0.1416 0.9537 0.048 Uiso 1 1 calc R U . . .
C20 C 0.9953(3) 0.0520(5) 0.91455(17) 0.0445(8) Uani 1 1 d . . . . .
H20 H 1.0397 0.0805 0.9468 0.053 Uiso 1 1 calc R U . . .
C21 C 1.0234(2) -0.0278(5) 0.86291(17) 0.0443(8) Uani 1 1 d . . . . .
H21 H 1.0867 -0.0505 0.8602 0.053 Uiso 1 1 calc R U . . .
C23 C 0.8627(2) -0.0337(4) 0.81858(15) 0.0366(7) Uani 1 1 d . . . . .
H23 H 0.8182 -0.0630 0.7864 0.044 Uiso 1 1 calc R U . . .
C22 C 0.9569(2) -0.0742(4) 0.81484(16) 0.0420(8) Uani 1 1 d . . . . .
H22 H 0.9753 -0.1316 0.7807 0.050 Uiso 1 1 calc R U . . .
N1 N 0.72368(18) 0.5021(3) 0.66835(12) 0.0340(6) Uani 1 1 d . . . . .
N2 N 0.60218(18) 0.3543(3) 0.73565(12) 0.0312(6) Uani 1 1 d . . . . .
N3 N 0.68574(19) 0.1615(3) 0.82380(12) 0.0321(6) Uani 1 1 d . . . . .
F1 F 0.37293(15) 0.1627(3) 0.95506(10) 0.0563(6) Uani 1 1 d . . . . .
F2 F 0.30443(19) 0.1400(5) 0.85822(11) 0.0796(9) Uani 1 1 d . . . . .
F3 F 0.21735(16) 0.1083(4) 0.93733(11) 0.0722(8) Uani 1 1 d . . . . .
F4 F 0.2737(2) 0.3684(4) 0.9162(2) 0.1022(12) Uani 1 1 d . . . . .
Fe1 Fe 0.7500 0.32607(9) 0.7500 0.0302(2) Uani 1 2 d S T P . .
B1 B 0.2926(3) 0.1885(6) 0.91620(18) 0.0432(9) Uani 1 1 d . . . . .
O1 O 0.5029(2) -0.3024(5) 0.82182(16) 0.0725(9) 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
C1 N1 1.331(4) . ?
C1 C2 1.399(5) . ?
C1 H1 0.9300 . ?
C1A O1 1.203(5) . ?
C1A C2A 1.471(7) . ?
C1A C3A 1.498(7) . ?
C2 C3 1.376(5) . ?
C2 H2 0.9300 . ?
C2A H2A1 0.9600 . ?
C2A H2A2 0.9600 . ?
C2A H2A3 0.9600 . ?
C3 C4 1.402(5) . ?
C3 H3 0.9300 . ?
C3A H3A1 0.9600 . ?
C3A H3A2 0.9600 . ?
C3A H3A3 0.9600 . ?
C4 C5 1.394(5) . ?
C4 C6 1.440(5) . ?
C6 C7 1.351(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.423(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.402(4) . ?
C8 C10 1.412(5) . ?
C10 C11 1.371(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.405(5) . ?
C11 H11 0.9300 . ?
C12 N2 1.335(4) . ?
C12 C13 1.474(5) . ?
C5 N1 1.365(4) . ?
C5 C9 1.436(4) . ?
C9 N2 1.356(4) . ?
C13 N3 1.358(4) . ?
C13 C14 1.382(5) . ?
C14 C15 1.384(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.370(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.401(4) . ?
C16 H16 0.9300 . ?
C17 N3 1.351(4) . ?
C17 C18 1.479(5) . ?
C18 C23 1.385(5) . ?
C18 C19 1.406(5) . ?
C19 C20 1.377(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.383(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.395(5) . ?
C21 H21 0.9300 . ?
C23 C22 1.395(5) . ?
C23 H23 0.9300 . ?
C22 H22 0.9300 . ?
N1 Fe1 2.241(3) . ?
N2 Fe1 2.119(3) . ?
N3 Fe1 2.313(2) . ?
F1 B1 1.377(5) . ?
F2 B1 1.355(5) . ?
F3 B1 1.360(5) . ?
F4 B1 1.394(5) . ?
Fe1 N2 2.119(3) 2_656 ?
Fe1 N1 2.242(3) 2_656 ?
Fe1 N3 2.313(2) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 123.5(3) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
O1 C1A C2A 123.0(5) . . ?
O1 C1A C3A 120.2(5) . . ?
C2A C1A C3A 116.8(4) . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C1A C2A H2A1 109.5 . . ?
C1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C1A C3A H3A1 109.5 . . ?
C1A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C1A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C5 C4 C3 117.4(3) . . ?
C5 C4 C6 118.6(3) . . ?
C3 C4 C6 124.0(3) . . ?
C7 C6 C4 121.8(3) . . ?
C7 C6 H6 119.1 . . ?
C4 C6 H6 119.1 . . ?
C6 C7 C8 120.6(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C9 C8 C10 116.4(3) . . ?
C9 C8 C7 118.9(3) . . ?
C10 C8 C7 124.7(3) . . ?
C11 C10 C8 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C8 C10 H10 119.9 . . ?
C10 C11 C12 119.6(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
N2 C12 C11 121.5(3) . . ?
N2 C12 C13 113.9(3) . . ?
C11 C12 C13 124.5(3) . . ?
N1 C5 C4 123.9(3) . . ?
N1 C5 C9 116.6(3) . . ?
C4 C5 C9 119.4(3) . . ?
N2 C9 C8 123.3(3) . . ?
N2 C9 C5 116.0(3) . . ?
C8 C9 C5 120.6(3) . . ?
N3 C13 C14 123.2(3) . . ?
N3 C13 C12 115.4(3) . . ?
C14 C13 C12 121.2(3) . . ?
C13 C14 C15 118.5(3) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 119.6(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
N3 C17 C16 121.7(3) . . ?
N3 C17 C18 117.2(3) . . ?
C16 C17 C18 121.2(3) . . ?
C23 C18 C19 119.0(3) . . ?
C23 C18 C17 121.0(3) . . ?
C19 C18 C17 120.0(3) . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.5(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C18 C23 C22 120.8(3) . . ?
C18 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C21 C22 C23 119.3(3) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C1 N1 C5 116.7(3) . . ?
C1 N1 Fe1 128.6(2) . . ?
C5 N1 Fe1 113.06(19) . . ?
C12 N2 C9 119.0(3) . . ?
C12 N2 Fe1 122.5(2) . . ?
C9 N2 Fe1 118.2(2) . . ?
C17 N3 C13 117.6(3) . . ?
C17 N3 Fe1 125.1(2) . . ?
C13 N3 Fe1 113.1(2) . . ?
N2 Fe1 N2 168.39(14) . 2_656 ?
N2 Fe1 N1 74.64(10) . . ?
N2 Fe1 N1 98.29(9) 2_656 . ?
N2 Fe1 N1 98.29(9) . 2_656 ?
N2 Fe1 N1 74.64(10) 2_656 2_656 ?
N1 Fe1 N1 106.70(13) . 2_656 ?
N2 Fe1 N3 72.41(10) . . ?
N2 Fe1 N3 114.31(9) 2_656 . ?
N1 Fe1 N3 147.04(10) . . ?
N1 Fe1 N3 78.86(9) 2_656 . ?
N2 Fe1 N3 114.31(9) . 2_656 ?
N2 Fe1 N3 72.41(10) 2_656 2_656 ?
N1 Fe1 N3 78.85(9) . 2_656 ?
N1 Fe1 N3 147.04(10) 2_656 2_656 ?
N3 Fe1 N3 114.51(13) . 2_656 ?
F2 B1 F3 112.2(4) . . ?
F2 B1 F1 111.8(3) . . ?
F3 B1 F1 111.4(3) . . ?
F2 B1 F4 108.0(4) . . ?
F3 B1 F4 106.2(3) . . ?
F1 B1 F4 106.9(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 2.8(5) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C2 C3 C4 C5 -1.9(5) . . . . ?
C2 C3 C4 C6 179.4(3) . . . . ?
C5 C4 C6 C7 -1.2(5) . . . . ?
C3 C4 C6 C7 177.5(3) . . . . ?
C4 C6 C7 C8 -0.8(5) . . . . ?
C6 C7 C8 C9 0.8(5) . . . . ?
C6 C7 C8 C10 -177.4(3) . . . . ?
C9 C8 C10 C11 -0.8(5) . . . . ?
C7 C8 C10 C11 177.4(3) . . . . ?
C8 C10 C11 C12 -1.0(5) . . . . ?
C10 C11 C12 N2 1.6(5) . . . . ?
C10 C11 C12 C13 -177.5(3) . . . . ?
C3 C4 C5 N1 2.4(5) . . . . ?
C6 C4 C5 N1 -178.9(3) . . . . ?
C3 C4 C5 C9 -175.7(3) . . . . ?
C6 C4 C5 C9 3.1(4) . . . . ?
C10 C8 C9 N2 2.2(4) . . . . ?
C7 C8 C9 N2 -176.1(3) . . . . ?
C10 C8 C9 C5 179.5(3) . . . . ?
C7 C8 C9 C5 1.1(4) . . . . ?
N1 C5 C9 N2 -3.9(4) . . . . ?
C4 C5 C9 N2 174.3(3) . . . . ?
N1 C5 C9 C8 178.7(3) . . . . ?
C4 C5 C9 C8 -3.1(4) . . . . ?
N2 C12 C13 N3 -16.7(4) . . . . ?
C11 C12 C13 N3 162.4(3) . . . . ?
N2 C12 C13 C14 159.5(3) . . . . ?
C11 C12 C13 C14 -21.4(5) . . . . ?
N3 C13 C14 C15 2.0(5) . . . . ?
C12 C13 C14 C15 -173.8(3) . . . . ?
C13 C14 C15 C16 -1.7(5) . . . . ?
C14 C15 C16 C17 -0.6(5) . . . . ?
C15 C16 C17 N3 2.9(5) . . . . ?
C15 C16 C17 C18 -176.9(3) . . . . ?
N3 C17 C18 C23 -43.9(4) . . . . ?
C16 C17 C18 C23 135.9(3) . . . . ?
N3 C17 C18 C19 137.9(3) . . . . ?
C16 C17 C18 C19 -42.3(4) . . . . ?
C23 C18 C19 C20 2.4(5) . . . . ?
C17 C18 C19 C20 -179.3(3) . . . . ?
C18 C19 C20 C21 -1.0(5) . . . . ?
C19 C20 C21 C22 -1.3(5) . . . . ?
C19 C18 C23 C22 -1.4(5) . . . . ?
C17 C18 C23 C22 -179.7(3) . . . . ?
C20 C21 C22 C23 2.3(5) . . . . ?
C18 C23 C22 C21 -0.9(5) . . . . ?
C2 C1 N1 C5 -2.4(5) . . . . ?
C2 C1 N1 Fe1 161.9(3) . . . . ?
C4 C5 N1 C1 -0.2(4) . . . . ?
C9 C5 N1 C1 177.9(3) . . . . ?
C4 C5 N1 Fe1 -166.9(2) . . . . ?
C9 C5 N1 Fe1 11.2(3) . . . . ?
C11 C12 N2 C9 -0.2(4) . . . . ?
C13 C12 N2 C9 179.0(3) . . . . ?
C11 C12 N2 Fe1 -172.7(2) . . . . ?
C13 C12 N2 Fe1 6.4(4) . . . . ?
C8 C9 N2 C12 -1.8(4) . . . . ?
C5 C9 N2 C12 -179.1(3) . . . . ?
C8 C9 N2 Fe1 171.1(2) . . . . ?
C5 C9 N2 Fe1 -6.2(3) . . . . ?
C16 C17 N3 C13 -2.7(4) . . . . ?
C18 C17 N3 C13 177.2(3) . . . . ?
C16 C17 N3 Fe1 152.5(2) . . . . ?
C18 C17 N3 Fe1 -27.7(4) . . . . ?
C14 C13 N3 C17 0.2(5) . . . . ?
C12 C13 N3 C17 176.2(3) . . . . ?
C14 C13 N3 Fe1 -157.9(3) . . . . ?
C12 C13 N3 Fe1 18.2(3) . . . . ?

_refine_diff_density_max         0.899
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.067

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1549556'
_audit_update_record             
;
2017-05-12 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H28 Fe N8, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C46 H31 Cl2 Fe N9 O8'
_chemical_formula_weight         964.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.1322(7)
_cell_length_b                   11.2883(3)
_cell_length_c                   17.4177(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3958.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120
_cell_measurement_reflns_used    3002
_cell_measurement_theta_min      4.4890
_cell_measurement_theta_max      65.9970


_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_F_000             1976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    4.914
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.27384
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11724
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.392
_diffrn_reflns_theta_max         65.968
_diffrn_reflns_theta_full        66.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3438
_reflns_number_gt                2516
_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.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;

_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'

_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0973P)²+12.4648P] 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         3438
_refine_ls_number_parameters     333
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0765
_refine_ls_wR_factor_ref         0.2075
_refine_ls_wR_factor_gt          0.1859
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.014
_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
C1 C 0.4117(3) 0.4606(5) 0.3728(4) 0.0371(14) Uani 1 1 d . . . . .
H1 H 0.3759 0.4150 0.3566 0.044 Uiso 1 1 calc R U . . .
C2 C 0.3993(3) 0.5533(5) 0.4214(3) 0.0392(14) Uani 1 1 d . . . . .
H2 H 0.3562 0.5700 0.4375 0.047 Uiso 1 1 calc R U . . .
C3 C 0.4521(3) 0.6211(5) 0.4460(4) 0.0414(15) Uani 1 1 d . . . . .
H3 H 0.4453 0.6855 0.4784 0.050 Uiso 1 1 calc R U . . .
C4 C 0.5155(3) 0.5915(5) 0.4214(4) 0.0382(14) Uani 1 1 d . . . . .
H4 H 0.5519 0.6354 0.4378 0.046 Uiso 1 1 calc R U . . .
C5 C 0.5244(3) 0.4966(4) 0.3725(3) 0.0297(12) Uani 1 1 d . . . . .
C6 C 0.5905(3) 0.4551(4) 0.3479(3) 0.0304(12) Uani 1 1 d . . . . .
C7 C 0.6504(3) 0.5055(5) 0.3732(4) 0.0388(14) Uani 1 1 d . . . . .
H7 H 0.6499 0.5721 0.4046 0.047 Uiso 1 1 calc R U . . .
C8 C 0.7093(3) 0.4565(5) 0.3515(4) 0.0422(15) Uani 1 1 d . . . . .
H8 H 0.7490 0.4897 0.3684 0.051 Uiso 1 1 calc R U . . .
C9 C 0.7106(3) 0.3566(5) 0.3042(3) 0.0341(13) Uani 1 1 d . . . . .
C10 C 0.7696(3) 0.2958(6) 0.2812(4) 0.0442(15) Uani 1 1 d . . . . .
H10 H 0.8107 0.3250 0.2964 0.053 Uiso 1 1 calc R U . . .
C11 C 0.7667(3) 0.1963(6) 0.2375(4) 0.0436(15) Uani 1 1 d . . . . .
H11 H 0.8057 0.1574 0.2242 0.052 Uiso 1 1 calc R U . . .
C12 C 0.7039(3) 0.1504(5) 0.2115(3) 0.0353(13) Uani 1 1 d . . . . .
C13 C 0.6970(3) 0.0477(5) 0.1672(3) 0.0387(14) Uani 1 1 d . . . . .
H13 H 0.7344 0.0036 0.1542 0.046 Uiso 1 1 calc R U . . .
C14 C 0.6360(3) 0.0121(5) 0.1431(3) 0.0377(13) Uani 1 1 d . . . . .
H14 H 0.6316 -0.0566 0.1140 0.045 Uiso 1 1 calc R U . . .
C15 C 0.5794(3) 0.0797(4) 0.1621(3) 0.0338(13) Uani 1 1 d . . . . .
C16 C 0.6483(3) 0.3133(4) 0.2794(3) 0.0302(12) Uani 1 1 d . . . . .
C17 C 0.6451(3) 0.2097(4) 0.2311(3) 0.0312(12) Uani 1 1 d . . . . .
C18 C 0.5127(3) 0.0512(4) 0.1306(3) 0.0316(12) Uani 1 1 d . . . . .
C19 C 0.4972(3) -0.0579(5) 0.0989(4) 0.0455(16) Uani 1 1 d . . . . .
H19 H 0.5283 -0.1188 0.1000 0.055 Uiso 1 1 calc R U . . .
C20 C 0.4362(4) -0.0762(5) 0.0661(4) 0.0539(18) Uani 1 1 d . . . . .
H20 H 0.4252 -0.1493 0.0450 0.065 Uiso 1 1 calc R U . . .
C21 C 0.3918(3) 0.0159(5) 0.0650(4) 0.0406(14) Uani 1 1 d . . . . .
H21 H 0.3504 0.0072 0.0420 0.049 Uiso 1 1 calc R U . . .
C22 C 0.4096(3) 0.1211(5) 0.0984(4) 0.0372(14) Uani 1 1 d . . . . .
H22 H 0.3790 0.1828 0.0976 0.045 Uiso 1 1 calc R U . . .
N1 N 0.4725(2) 0.4315(3) 0.3471(3) 0.0302(10) Uani 1 1 d . . . . .
N2 N 0.5906(2) 0.3625(3) 0.3003(3) 0.0262(10) Uani 1 1 d . . . . .
N3 N 0.5837(2) 0.1761(3) 0.2062(3) 0.0280(10) Uani 1 1 d . . . . .
N4 N 0.4686(2) 0.1404(4) 0.1323(3) 0.0370(12) Uani 1 1 d . . . . .
O1 O 0.756(3) 0.682(5) 0.4386(19) 0.0513(15) Uani 0.276(19) 1 d D U P A 3
O2 O 0.6825(12) 0.694(2) 0.5411(14) 0.060(5) Uani 0.276(19) 1 d D U P A 3
O3 O 0.7366(18) 0.8630(19) 0.501(2) 0.031(5) Uani 0.276(19) 1 d D U P A 3
O4 O 0.7941(11) 0.7119(15) 0.5663(11) 0.049(5) Uani 0.276(19) 1 d D U P A 3
Cl1 Cl 0.7446(8) 0.7358(17) 0.5119(11) 0.0341(8) Uani 0.276(19) 1 d D U P A 3
O1' O 0.7595(10) 0.683(2) 0.4459(8) 0.0513(15) Uani 0.724(19) 1 d D U P A 4
O2' O 0.6601(4) 0.7253(7) 0.5092(7) 0.061(3) Uani 0.724(19) 1 d D U P A 4
O3' O 0.7492(8) 0.8595(9) 0.5153(11) 0.050(3) Uani 0.724(19) 1 d D U P A 4
O4' O 0.7530(8) 0.6775(9) 0.5788(5) 0.084(4) Uani 0.724(19) 1 d D U P A 4
Cl1' Cl 0.7307(3) 0.7373(6) 0.5118(4) 0.0341(8) Uani 0.724(19) 1 d D U P A 4
Fe1 Fe 0.5000 0.28777(10) 0.2500 0.0300(4) Uani 1 2 d S T P . .
C2A C 0.4282(8) 0.751(5) 0.253(3) 0.080(3) Uani 0.5 1 d D U P B 1
H2A1 H 0.4150 0.8328 0.2548 0.119 Uiso 0.5 1 calc R U P B 1
H2A2 H 0.4125 0.7117 0.2987 0.119 Uiso 0.5 1 calc R U P B 1
H2A3 H 0.4094 0.7139 0.2088 0.119 Uiso 0.5 1 calc R U P B 1
N1A N 0.4417(8) 0.739(4) 0.250(2) 0.080(3) Uani 0.5 1 d D U P B 2
C1A C 0.5000 0.7435(12) 0.2500 0.080(3) Uani 1 2 d DS TU 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
C1 N1 1.344(7) . ?
C1 C2 1.369(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.378(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(8) . ?
C4 H4 0.9300 . ?
C5 N1 1.353(7) . ?
C5 C6 1.473(8) . ?
C6 N2 1.335(7) . ?
C6 C7 1.405(8) . ?
C7 C8 1.361(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.397(8) . ?
C8 H8 0.9300 . ?
C9 C16 1.412(7) . ?
C9 C10 1.429(8) . ?
C10 C11 1.358(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.438(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.400(8) . ?
C12 C17 1.403(8) . ?
C13 C14 1.359(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.411(8) . ?
C14 H14 0.9300 . ?
C15 N3 1.335(7) . ?
C15 C18 1.486(8) . ?
C16 N2 1.339(7) . ?
C16 C17 1.443(8) . ?
C17 N3 1.363(7) . ?
C18 N4 1.342(7) . ?
C18 C19 1.385(8) . ?
C19 C20 1.372(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.371(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.370(8) . ?
C21 H21 0.9300 . ?
C22 N4 1.345(7) . ?
C22 H22 0.9300 . ?
N1 Fe1 2.407(4) . ?
N2 Fe1 2.192(4) . ?
N3 Fe1 2.239(4) . ?
O1 Cl1 1.433(18) . ?
O2 Cl1 1.429(15) . ?
O3 Cl1 1.457(17) . ?
O4 Cl1 1.403(16) . ?
O1' Cl1' 1.425(9) . ?
O2' Cl1' 1.429(7) . ?
O3' Cl1' 1.430(9) . ?
O4' Cl1' 1.420(9) . ?
Fe1 N2 2.192(4) 3_655 ?
Fe1 N3 2.239(4) 3_655 ?
Fe1 N1 2.407(4) 3_655 ?
C2A C1A 1.450(16) . ?
C2A H2A1 0.9600 . ?
C2A H2A2 0.9600 . ?
C2A H2A3 0.9600 . ?
N1A C1A 1.174(16) . ?
C1A N1A 1.175(16) 3_655 ?
C1A C2A 1.450(16) 3_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 124.1(5) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C1 C2 C3 118.4(6) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C2 C3 C4 118.7(5) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 121.5(5) . . ?
N1 C5 C6 115.5(4) . . ?
C4 C5 C6 122.9(5) . . ?
N2 C6 C7 120.7(5) . . ?
N2 C6 C5 115.5(4) . . ?
C7 C6 C5 123.8(5) . . ?
C8 C7 C6 119.8(5) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 120.5(5) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C16 116.3(5) . . ?
C8 C9 C10 124.6(5) . . ?
C16 C9 C10 119.1(5) . . ?
C11 C10 C9 121.2(5) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 120.9(5) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C17 116.5(5) . . ?
C13 C12 C11 124.0(5) . . ?
C17 C12 C11 119.5(5) . . ?
C14 C13 C12 120.3(5) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.9(5) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
N3 C15 C14 121.5(5) . . ?
N3 C15 C18 116.6(5) . . ?
C14 C15 C18 121.8(5) . . ?
N2 C16 C9 122.9(5) . . ?
N2 C16 C17 117.1(5) . . ?
C9 C16 C17 119.9(5) . . ?
N3 C17 C12 123.7(5) . . ?
N3 C17 C16 116.9(4) . . ?
C12 C17 C16 119.4(5) . . ?
N4 C18 C19 121.9(5) . . ?
N4 C18 C15 115.3(4) . . ?
C19 C18 C15 122.8(5) . . ?
C20 C19 C18 120.1(6) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 118.4(6) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
C22 C21 C20 118.7(6) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
N4 C22 C21 124.0(5) . . ?
N4 C22 H22 118.0 . . ?
C21 C22 H22 118.0 . . ?
C1 N1 C5 117.5(5) . . ?
C1 N1 Fe1 127.5(4) . . ?
C5 N1 Fe1 114.7(3) . . ?
C6 N2 C16 119.7(5) . . ?
C6 N2 Fe1 123.2(3) . . ?
C16 N2 Fe1 117.0(3) . . ?
C15 N3 C17 118.0(4) . . ?
C15 N3 Fe1 127.3(3) . . ?
C17 N3 Fe1 114.7(3) . . ?
C18 N4 C22 116.9(5) . . ?
O4 Cl1 O2 108.4(16) . . ?
O4 Cl1 O1 114(2) . . ?
O2 Cl1 O1 108(2) . . ?
O4 Cl1 O3 110.7(18) . . ?
O2 Cl1 O3 106.1(19) . . ?
O1 Cl1 O3 109(2) . . ?
O4' Cl1' O1' 109.2(10) . . ?
O4' Cl1' O2' 107.2(7) . . ?
O1' Cl1' O2' 109.7(9) . . ?
O4' Cl1' O3' 109.9(8) . . ?
O1' Cl1' O3' 110.2(10) . . ?
O2' Cl1' O3' 110.6(8) . . ?
N2 Fe1 N2 134.7(2) 3_655 . ?
N2 Fe1 N3 134.99(17) 3_655 . ?
N2 Fe1 N3 74.12(16) . . ?
N2 Fe1 N3 74.13(16) 3_655 3_655 ?
N2 Fe1 N3 134.99(17) . 3_655 ?
N3 Fe1 N3 111.5(2) . 3_655 ?
N2 Fe1 N1 80.19(15) 3_655 . ?
N2 Fe1 N1 69.62(15) . . ?
N3 Fe1 N1 142.37(16) . . ?
N3 Fe1 N1 88.09(15) 3_655 . ?
N2 Fe1 N1 69.62(15) 3_655 3_655 ?
N2 Fe1 N1 80.19(15) . 3_655 ?
N3 Fe1 N1 88.09(15) . 3_655 ?
N3 Fe1 N1 142.38(16) 3_655 3_655 ?
N1 Fe1 N1 95.3(2) . 3_655 ?
C1A C2A H2A1 109.5 . . ?
C1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
N1A C1A N1A 175(4) . 3_655 ?
C2A C1A C2A 173(4) . 3_655 ?

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 -0.2(9) . . . . ?
C1 C2 C3 C4 -1.0(9) . . . . ?
C2 C3 C4 C5 0.8(9) . . . . ?
C3 C4 C5 N1 0.5(9) . . . . ?
C3 C4 C5 C6 -176.0(5) . . . . ?
N1 C5 C6 N2 3.5(7) . . . . ?
C4 C5 C6 N2 -179.8(5) . . . . ?
N1 C5 C6 C7 -174.9(5) . . . . ?
C4 C5 C6 C7 1.8(8) . . . . ?
N2 C6 C7 C8 -2.8(8) . . . . ?
C5 C6 C7 C8 175.6(5) . . . . ?
C6 C7 C8 C9 0.2(9) . . . . ?
C7 C8 C9 C16 1.5(8) . . . . ?
C7 C8 C9 C10 -177.1(6) . . . . ?
C8 C9 C10 C11 177.3(6) . . . . ?
C16 C9 C10 C11 -1.3(9) . . . . ?
C9 C10 C11 C12 1.4(9) . . . . ?
C10 C11 C12 C13 -179.2(6) . . . . ?
C10 C11 C12 C17 0.5(9) . . . . ?
C17 C12 C13 C14 2.3(8) . . . . ?
C11 C12 C13 C14 -178.0(6) . . . . ?
C12 C13 C14 C15 0.6(9) . . . . ?
C13 C14 C15 N3 -2.7(9) . . . . ?
C13 C14 C15 C18 173.8(5) . . . . ?
C8 C9 C16 N2 -0.9(8) . . . . ?
C10 C9 C16 N2 177.8(5) . . . . ?
C8 C9 C16 C17 -179.3(5) . . . . ?
C10 C9 C16 C17 -0.6(8) . . . . ?
C13 C12 C17 N3 -3.5(8) . . . . ?
C11 C12 C17 N3 176.8(5) . . . . ?
C13 C12 C17 C16 177.3(5) . . . . ?
C11 C12 C17 C16 -2.4(8) . . . . ?
N2 C16 C17 N3 4.7(8) . . . . ?
C9 C16 C17 N3 -176.8(5) . . . . ?
N2 C16 C17 C12 -176.1(5) . . . . ?
C9 C16 C17 C12 2.4(8) . . . . ?
N3 C15 C18 N4 17.2(8) . . . . ?
C14 C15 C18 N4 -159.4(5) . . . . ?
N3 C15 C18 C19 -165.2(6) . . . . ?
C14 C15 C18 C19 18.2(9) . . . . ?
N4 C18 C19 C20 2.0(10) . . . . ?
C15 C18 C19 C20 -175.5(6) . . . . ?
C18 C19 C20 C21 0.6(11) . . . . ?
C19 C20 C21 C22 -1.7(10) . . . . ?
C20 C21 C22 N4 0.4(10) . . . . ?
C2 C1 N1 C5 1.5(8) . . . . ?
C2 C1 N1 Fe1 -171.7(4) . . . . ?
C4 C5 N1 C1 -1.7(8) . . . . ?
C6 C5 N1 C1 175.1(5) . . . . ?
C4 C5 N1 Fe1 172.4(4) . . . . ?
C6 C5 N1 Fe1 -10.8(6) . . . . ?
C7 C6 N2 C16 3.4(8) . . . . ?
C5 C6 N2 C16 -175.0(5) . . . . ?
C7 C6 N2 Fe1 -174.6(4) . . . . ?
C5 C6 N2 Fe1 7.0(6) . . . . ?
C9 C16 N2 C6 -1.6(8) . . . . ?
C17 C16 N2 C6 176.9(5) . . . . ?
C9 C16 N2 Fe1 176.5(4) . . . . ?
C17 C16 N2 Fe1 -5.0(6) . . . . ?
C14 C15 N3 C17 1.5(8) . . . . ?
C18 C15 N3 C17 -175.1(5) . . . . ?
C14 C15 N3 Fe1 -175.3(4) . . . . ?
C18 C15 N3 Fe1 8.1(7) . . . . ?
C12 C17 N3 C15 1.6(8) . . . . ?
C16 C17 N3 C15 -179.2(5) . . . . ?
C12 C17 N3 Fe1 178.8(4) . . . . ?
C16 C17 N3 Fe1 -2.0(6) . . . . ?
C19 C18 N4 C22 -3.2(9) . . . . ?
C15 C18 N4 C22 174.5(5) . . . . ?
C21 C22 N4 C18 2.1(9) . . . . ?

_refine_diff_density_max         1.580
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.102

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1549554'
_audit_update_record             
;
2017-05-12 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H30 Fe N6, 2(C24 H20 B)'
_chemical_formula_sum            'C94 H70 B2 Fe N6'
_chemical_formula_weight         1361.03

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'
N N 0.0061 0.0033 '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'
B B 0.0013 0.0007 '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'

_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                   20.6009(6)
_cell_length_b                   14.2939(4)
_cell_length_c                   24.6015(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.049(3)
_cell_angle_gamma                90
_cell_volume                     7057.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    270
_cell_measurement_reflns_used    9470
_cell_measurement_theta_min      3.3220
_cell_measurement_theta_max      25.6500


_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             2848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.269
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.74619
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      270
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38331
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.927
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             12286
_reflns_number_gt                8780
_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.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;

_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0822P)²+1.8519P] 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         12286
_refine_ls_number_parameters     910
_refine_ls_number_restraints     1011
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1729
_refine_ls_wR_factor_gt          0.1542
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.010
_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
C1 C 0.87578(17) -0.0640(2) 0.97521(15) 0.0638(9) Uani 1 1 d . U . . .
H1 H 0.9000 -0.0419 1.0093 0.077 Uiso 1 1 calc R U . . .
C2 C 0.9049(2) -0.1293(3) 0.94719(17) 0.0796(11) Uani 1 1 d . U . . .
H2 H 0.9482 -0.1500 0.9618 0.096 Uiso 1 1 calc R U . . .
C3 C 0.8694(2) -0.1629(3) 0.89798(17) 0.0958(13) Uani 1 1 d . U . . .
H3 H 0.8879 -0.2074 0.8784 0.115 Uiso 1 1 calc R U . . .
C4 C 0.8055(2) -0.1307(3) 0.87697(15) 0.0901(12) Uani 1 1 d . U . . .
H4 H 0.7805 -0.1538 0.8434 0.108 Uiso 1 1 calc R U . . .
C5 C 0.77899(18) -0.0637(2) 0.90629(13) 0.0592(8) Uani 1 1 d . U . . .
C6 C 0.71269(17) -0.0218(2) 0.88682(12) 0.0564(8) Uani 1 1 d . U . . .
C7 C 0.6698(2) -0.0361(2) 0.83429(14) 0.0713(10) Uani 1 1 d . U . . .
H7 H 0.6807 -0.0795 0.8096 0.086 Uiso 1 1 calc R U . . .
C8 C 0.61218(19) 0.0137(3) 0.81973(14) 0.0750(10) Uani 1 1 d . U . . .
H8 H 0.5840 0.0045 0.7849 0.090 Uiso 1 1 calc R U . . .
C9 C 0.59480(17) 0.0784(2) 0.85634(14) 0.0638(8) Uani 1 1 d . U . . .
C10 C 0.53726(18) 0.1372(3) 0.84434(17) 0.0818(11) Uani 1 1 d . U . . .
H10 H 0.5072 0.1321 0.8100 0.098 Uiso 1 1 calc R U . . .
C11 C 0.52601(19) 0.1993(3) 0.88158(18) 0.0858(11) Uani 1 1 d . U . . .
H11 H 0.4878 0.2361 0.8728 0.103 Uiso 1 1 calc R U . . .
C12 C 0.57089(17) 0.2110(3) 0.93458(16) 0.0694(9) Uani 1 1 d . U . . .
C13 C 0.5647(2) 0.2797(3) 0.9734(2) 0.0912(12) Uani 1 1 d . U . . .
H13 H 0.5301 0.3228 0.9652 0.109 Uiso 1 1 calc R U . . .
C14 C 0.6095(2) 0.2835(3) 1.02339(18) 0.0842(11) Uani 1 1 d . U . . .
H14 H 0.6057 0.3300 1.0490 0.101 Uiso 1 1 calc R U . . .
C15 C 0.66146(16) 0.2176(2) 1.03663(14) 0.0588(8) Uani 1 1 d . U . . .
C16 C 0.62590(14) 0.1512(2) 0.94913(13) 0.0519(7) Uani 1 1 d . U . . .
C17 C 0.63881(15) 0.0864(2) 0.90865(12) 0.0521(7) Uani 1 1 d . U . . .
C18 C 0.70735(16) 0.2175(2) 1.09188(14) 0.0621(8) Uani 1 1 d . U . . .
C19 C 0.70945(17) 0.1411(3) 1.12713(16) 0.0722(9) Uani 1 1 d . U . . .
H19 H 0.6823 0.0897 1.1151 0.087 Uiso 1 1 calc R U . . .
C20 C 0.7513(2) 0.1400(3) 1.17998(17) 0.0894(12) Uani 1 1 d . U . . .
H20 H 0.7517 0.0888 1.2033 0.107 Uiso 1 1 calc R U . . .
C21 C 0.7922(2) 0.2155(4) 1.1976(2) 0.0967(13) Uani 1 1 d . U . . .
H21 H 0.8204 0.2154 1.2329 0.116 Uiso 1 1 calc R U . . .
C22 C 0.7912(2) 0.2902(3) 1.1632(2) 0.0990(14) Uani 1 1 d . U . . .
H22 H 0.8196 0.3404 1.1751 0.119 Uiso 1 1 calc R U . . .
C23 C 0.7488(2) 0.2930(3) 1.11077(18) 0.0843(11) Uani 1 1 d . U . . .
H23 H 0.7480 0.3454 1.0882 0.101 Uiso 1 1 calc R U . . .
C24 C 0.68193(18) -0.1245(2) 1.01833(15) 0.0716(10) Uani 1 1 d . U . . .
H24 H 0.6527 -0.1096 0.9848 0.086 Uiso 1 1 calc R U . . .
C25 C 0.6728(2) -0.2076(3) 1.04425(18) 0.0848(11) Uani 1 1 d . U . . .
H25 H 0.6385 -0.2480 1.0281 0.102 Uiso 1 1 calc R U . . .
C26 C 0.7144(2) -0.2295(3) 1.09325(17) 0.0793(10) Uani 1 1 d . U . . .
H26 H 0.7086 -0.2849 1.1114 0.095 Uiso 1 1 calc R U . . .
C27 C 0.76467(18) -0.1700(2) 1.11592(14) 0.0660(9) Uani 1 1 d . U . . .
H27 H 0.7935 -0.1844 1.1498 0.079 Uiso 1 1 calc R U . . .
C28 C 0.77288(15) -0.0873(2) 1.08819(12) 0.0506(7) Uani 1 1 d . U . . .
C29 C 0.82610(14) -0.0192(2) 1.10810(11) 0.0502(7) Uani 1 1 d . U . . .
C30 C 0.87328(18) -0.0249(3) 1.15899(14) 0.0711(9) Uani 1 1 d . U . . .
H30 H 0.8736 -0.0762 1.1823 0.085 Uiso 1 1 calc R U . . .
C31 C 0.91827(18) 0.0446(3) 1.17403(15) 0.0761(10) Uani 1 1 d . U . . .
H31 H 0.9492 0.0407 1.2079 0.091 Uiso 1 1 calc R U . . .
C32 C 0.91907(15) 0.1219(3) 1.13956(13) 0.0638(9) Uani 1 1 d . U . . .
C33 C 0.96173(18) 0.2006(3) 1.15230(17) 0.0852(11) Uani 1 1 d . U . . .
H33 H 0.9951 0.2005 1.1848 0.102 Uiso 1 1 calc R U . . .
C34 C 0.95495(18) 0.2749(3) 1.11857(17) 0.0853(11) Uani 1 1 d . U . . .
H34 H 0.9828 0.3262 1.1290 0.102 Uiso 1 1 calc R U . . .
C35 C 0.90594(17) 0.2783(3) 1.06660(15) 0.0675(9) Uani 1 1 d . U . . .
C36 C 0.89374(19) 0.3561(3) 1.03140(17) 0.0798(11) Uani 1 1 d . U . . .
H36 H 0.9177 0.4110 1.0411 0.096 Uiso 1 1 calc R U . . .
C37 C 0.84618(19) 0.3512(2) 0.98239(17) 0.0756(10) Uani 1 1 d . U . . .
H37 H 0.8369 0.4033 0.9593 0.091 Uiso 1 1 calc R U . . .
C38 C 0.81180(15) 0.2674(2) 0.96744(13) 0.0544(7) Uani 1 1 d . U . . .
C39 C 0.86591(14) 0.1995(2) 1.05079(13) 0.0510(7) Uani 1 1 d . U . . .
C40 C 0.87117(14) 0.1224(2) 1.08857(12) 0.0499(7) Uani 1 1 d . U . . .
C41 C 0.76682(16) 0.2582(2) 0.91133(14) 0.0570(8) Uani 1 1 d . U . . .
C42 C 0.71383(19) 0.3183(3) 0.89357(18) 0.0819(11) Uani 1 1 d . U . . .
H42 H 0.7042 0.3642 0.9174 0.098 Uiso 1 1 calc R U . . .
C43 C 0.6748(2) 0.3094(4) 0.8395(2) 0.0964(13) Uani 1 1 d . U . . .
H43 H 0.6382 0.3485 0.8279 0.116 Uiso 1 1 calc R U . . .
C44 C 0.6892(2) 0.2451(4) 0.80355(19) 0.0982(13) Uani 1 1 d . U . . .
H44 H 0.6633 0.2406 0.7674 0.118 Uiso 1 1 calc R U . . .
C45 C 0.7419(2) 0.1873(3) 0.82093(16) 0.0857(11) Uani 1 1 d . U . . .
H45 H 0.7519 0.1429 0.7964 0.103 Uiso 1 1 calc R U . . .
C46 C 0.78105(17) 0.1930(2) 0.87418(14) 0.0652(9) Uani 1 1 d . U . . .
H46 H 0.8171 0.1528 0.8852 0.078 Uiso 1 1 calc R U . . .
C47 C 0.59338(15) -0.4043(2) 0.92528(13) 0.0546(7) Uani 1 1 d . U . . .
C48 C 0.56162(16) -0.4227(2) 0.96831(14) 0.0606(8) Uani 1 1 d . U . . .
H48 H 0.5157 -0.4147 0.9614 0.073 Uiso 1 1 calc R U . . .
C49 C 0.59420(19) -0.4522(2) 1.02066(15) 0.0676(9) Uani 1 1 d . U . . .
H49 H 0.5703 -0.4620 1.0481 0.081 Uiso 1 1 calc R U . . .
C50 C 0.66120(19) -0.4672(2) 1.03251(16) 0.0736(10) Uani 1 1 d . U . . .
H50 H 0.6836 -0.4868 1.0678 0.088 Uiso 1 1 calc R U . . .
C51 C 0.69478(18) -0.4524(3) 0.99095(17) 0.0797(11) Uani 1 1 d . U . . .
H51 H 0.7404 -0.4637 0.9978 0.096 Uiso 1 1 calc R U . . .
C52 C 0.66139(16) -0.4208(3) 0.93884(15) 0.0694(9) Uani 1 1 d . U . . .
H52 H 0.6857 -0.4103 0.9118 0.083 Uiso 1 1 calc R U . . .
C53 C 0.48476(15) -0.4304(2) 0.84528(13) 0.0584(8) Uani 1 1 d . U . . .
C54 C 0.41923(16) -0.3973(3) 0.83624(14) 0.0683(9) Uani 1 1 d . U . . .
H54 H 0.4124 -0.3335 0.8397 0.082 Uiso 1 1 calc R U . . .
C55 C 0.36438(18) -0.4550(3) 0.82249(15) 0.0786(11) Uani 1 1 d . U . . .
H55 H 0.3219 -0.4296 0.8176 0.094 Uiso 1 1 calc R U . . .
C56 C 0.37169(19) -0.5483(3) 0.81609(15) 0.0797(11) Uani 1 1 d . U . . .
H56 H 0.3346 -0.5871 0.8066 0.096 Uiso 1 1 calc R U . . .
C57 C 0.4345(2) -0.5841(3) 0.82380(17) 0.0878(12) Uani 1 1 d . U . . .
H57 H 0.4404 -0.6476 0.8185 0.105 Uiso 1 1 calc R U . . .
C58 C 0.48959(18) -0.5260(3) 0.83956(17) 0.0793(11) Uani 1 1 d . U . . .
H58 H 0.5318 -0.5529 0.8466 0.095 Uiso 1 1 calc R U . . .
C59 C 0.52638(16) -0.2558(3) 0.87093(17) 0.0715(9) Uani 1 1 d . U . . .
C60 C 0.4945(2) -0.2051(3) 0.8232(2) 0.1113(16) Uani 1 1 d . U . . .
H60 H 0.4914 -0.2317 0.7882 0.134 Uiso 1 1 calc R U . . .
C61 C 0.4677(3) -0.1176(4) 0.8265(3) 0.134(2) Uani 1 1 d . U . . .
H61 H 0.4468 -0.0868 0.7940 0.160 Uiso 1 1 calc R U . . .
C62 C 0.4713(3) -0.0756(3) 0.8768(3) 0.1152(17) Uani 1 1 d . U . . .
H62 H 0.4527 -0.0168 0.8788 0.138 Uiso 1 1 calc R U . . .
C63 C 0.5024(2) -0.1209(3) 0.9240(3) 0.1114(16) Uani 1 1 d . U . . .
H63 H 0.5061 -0.0927 0.9586 0.134 Uiso 1 1 calc R U . . .
C64 C 0.5288(2) -0.2098(3) 0.9203(2) 0.0887(12) Uani 1 1 d . U . . .
H64 H 0.5494 -0.2397 0.9532 0.106 Uiso 1 1 calc R U . . .
C65 C 0.59862(12) -0.36589(19) 0.81767(11) 0.0637(8) Uani 1 1 d G U . . .
C66 C 0.63963(19) -0.28942(19) 0.81548(16) 0.199(3) Uani 1 1 d G U . . .
H66 H 0.6393 -0.2386 0.8390 0.239 Uiso 1 1 calc R U . . .
C67 C 0.68113(19) -0.2889(2) 0.77810(18) 0.202(3) Uani 1 1 d G U . . .
H67 H 0.7086 -0.2377 0.7766 0.242 Uiso 1 1 calc R U . . .
C68 C 0.68163(15) -0.3648(3) 0.74291(13) 0.1053(14) Uani 1 1 d G U . . .
H68 H 0.7094 -0.3645 0.7179 0.126 Uiso 1 1 calc R U . . .
C69 C 0.64061(19) -0.4413(2) 0.74509(14) 0.161(3) Uani 1 1 d G U . . .
H69 H 0.6409 -0.4921 0.7215 0.193 Uiso 1 1 calc R U . . .
C70 C 0.59911(16) -0.4418(2) 0.78248(15) 0.135(2) Uani 1 1 d G U . . .
H70 H 0.5717 -0.4930 0.7839 0.161 Uiso 1 1 calc R U . . .
C71 C 0.96795(13) 0.40722(18) 0.84639(11) 0.0426(6) Uani 1 1 d . U . . .
C72 C 0.90311(15) 0.3892(2) 0.85200(14) 0.0575(8) Uani 1 1 d . U . . .
H72 H 0.8949 0.3327 0.8679 0.069 Uiso 1 1 calc R U . . .
C73 C 0.85090(16) 0.4501(2) 0.83533(15) 0.0634(9) Uani 1 1 d . U . . .
H73 H 0.8086 0.4341 0.8397 0.076 Uiso 1 1 calc R U . . .
C74 C 0.86113(16) 0.5347(2) 0.81223(13) 0.0594(8) Uani 1 1 d . U . . .
H74 H 0.8260 0.5763 0.8006 0.071 Uiso 1 1 calc R U . . .
C75 C 0.92377(17) 0.5567(2) 0.80663(13) 0.0571(8) Uani 1 1 d . U . . .
H75 H 0.9317 0.6142 0.7916 0.069 Uiso 1 1 calc R U . . .
C76 C 0.97574(15) 0.49365(19) 0.82328(12) 0.0493(7) Uani 1 1 d . U . . .
H76 H 1.0178 0.5103 0.8187 0.059 Uiso 1 1 calc R U . . .
C77 C 0.99558(13) 0.22542(19) 0.85591(12) 0.0458(6) Uani 1 1 d . U . . .
C78 C 0.95655(15) 0.1980(2) 0.80457(14) 0.0592(8) Uani 1 1 d . U . . .
H78 H 0.9498 0.2406 0.7753 0.071 Uiso 1 1 calc R U . . .
C79 C 0.92728(16) 0.1110(2) 0.79484(17) 0.0722(10) Uani 1 1 d . U . . .
H79 H 0.9031 0.0952 0.7593 0.087 Uiso 1 1 calc R U . . .
C80 C 0.93391(18) 0.0481(2) 0.83738(19) 0.0812(11) Uani 1 1 d . U . . .
H80 H 0.9133 -0.0101 0.8314 0.097 Uiso 1 1 calc R U . . .
C81 C 0.97107(19) 0.0714(2) 0.88892(18) 0.0790(11) Uani 1 1 d . U . . .
H81 H 0.9763 0.0288 0.9182 0.095 Uiso 1 1 calc R U . . .
C82 C 1.00109(16) 0.1589(2) 0.89758(14) 0.0614(8) Uani 1 1 d . U . . .
H82 H 1.0260 0.1734 0.9330 0.074 Uiso 1 1 calc R U . . .
C83 C 1.08633(13) 0.34613(19) 0.83050(11) 0.0435(6) Uani 1 1 d . U . . .
C84 C 1.09516(14) 0.2887(2) 0.78709(11) 0.0477(7) Uani 1 1 d . U . . .
H84 H 1.0665 0.2382 0.7768 0.057 Uiso 1 1 calc R U . . .
C85 C 1.14526(16) 0.3037(2) 0.75847(13) 0.0611(8) Uani 1 1 d . U . . .
H85 H 1.1496 0.2635 0.7298 0.073 Uiso 1 1 calc R U . . .
C86 C 1.18793(16) 0.3770(3) 0.77220(13) 0.0636(8) Uani 1 1 d . U . . .
H86 H 1.2210 0.3876 0.7527 0.076 Uiso 1 1 calc R U . . .
C87 C 1.18171(16) 0.4355(2) 0.81526(14) 0.0634(8) Uani 1 1 d . U . . .
H87 H 1.2108 0.4856 0.8250 0.076 Uiso 1 1 calc R U . . .
C88 C 1.13240(15) 0.4196(2) 0.84383(13) 0.0554(8) Uani 1 1 d . U . . .
H88 H 1.1295 0.4593 0.8732 0.066 Uiso 1 1 calc R U . . .
C89 C 1.06548(14) 0.34428(19) 0.93263(11) 0.0453(6) Uani 1 1 d . U . . .
C90 C 1.03810(17) 0.3901(2) 0.97181(13) 0.0584(8) Uani 1 1 d . U . . .
H90 H 0.9950 0.4134 0.9609 0.070 Uiso 1 1 calc R U . . .
C91 C 1.0727(2) 0.4025(2) 1.02679(14) 0.0704(9) Uani 1 1 d . U . . .
H91 H 1.0527 0.4345 1.0516 0.084 Uiso 1 1 calc R U . . .
C92 C 1.13594(19) 0.3683(2) 1.04478(14) 0.0705(9) Uani 1 1 d . U . . .
H92 H 1.1595 0.3781 1.0813 0.085 Uiso 1 1 calc R U . . .
C93 C 1.16370(17) 0.3195(3) 1.00796(14) 0.0698(9) Uani 1 1 d . U . . .
H93 H 1.2061 0.2940 1.0195 0.084 Uiso 1 1 calc R U . . .
C94 C 1.12877(15) 0.3082(2) 0.95384(13) 0.0597(8) Uani 1 1 d . U . . .
H94 H 1.1488 0.2743 0.9298 0.072 Uiso 1 1 calc R U . . .
N1 N 0.81410(13) -0.03066(17) 0.95563(10) 0.0531(6) Uani 1 1 d . U . . .
N2 N 0.69602(11) 0.03819(15) 0.92285(9) 0.04148(14) Uani 1 1 d . U . . .
N3 N 0.67056(12) 0.15427(16) 0.99920(10) 0.0503(6) Uani 1 1 d . U . . .
N6 N 0.81977(11) 0.19315(16) 1.00155(10) 0.0470(6) Uani 1 1 d . U . . .
N5 N 0.82627(11) 0.05349(16) 1.07416(9) 0.0444(5) Uani 1 1 d . U . . .
N4 N 0.73087(12) -0.06441(16) 1.03941(10) 0.0519(6) Uani 1 1 d . U . . .
Fe1 Fe 0.75819(2) 0.06351(3) 0.99926(2) 0.04148(14) Uani 1 1 d . U . . .
B1 B 0.55111(18) -0.3638(3) 0.86471(17) 0.0618(9) Uani 1 1 d . U . . .
B2 B 1.02840(16) 0.3305(2) 0.86640(13) 0.0432(7) Uani 1 1 d . U . . .


_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
C1 N1 1.341(4) . ?
C1 C2 1.377(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.354(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(5) . ?
C4 H4 0.9300 . ?
C5 N1 1.350(4) . ?
C5 C6 1.469(4) . ?
C6 N2 1.333(4) . ?
C6 C7 1.406(4) . ?
C7 C8 1.361(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.393(5) . ?
C8 H8 0.9300 . ?
C9 C17 1.401(4) . ?
C9 C10 1.428(5) . ?
C10 C11 1.333(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.428(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.397(5) . ?
C12 C16 1.399(4) . ?
C13 C14 1.360(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.408(5) . ?
C14 H14 0.9300 . ?
C15 N3 1.335(4) . ?
C15 C18 1.470(5) . ?
C16 N3 1.362(4) . ?
C16 C17 1.428(4) . ?
C17 N2 1.342(4) . ?
C18 C23 1.389(5) . ?
C18 C19 1.389(5) . ?
C19 C20 1.388(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.377(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.359(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.386(6) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 N4 1.336(4) . ?
C24 C25 1.382(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.348(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.359(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.394(4) . ?
C27 H27 0.9300 . ?
C28 N4 1.352(4) . ?
C28 C29 1.466(4) . ?
C29 N5 1.333(4) . ?
C29 C30 1.403(4) . ?
C30 C31 1.351(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.395(5) . ?
C31 H31 0.9300 . ?
C32 C40 1.410(4) . ?
C32 C33 1.419(5) . ?
C33 C34 1.336(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.440(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.397(5) . ?
C35 C39 1.398(4) . ?
C36 C37 1.373(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.398(4) . ?
C37 H37 0.9300 . ?
C38 N6 1.340(4) . ?
C38 C41 1.485(4) . ?
C39 N6 1.364(4) . ?
C39 C40 1.429(4) . ?
C40 N5 1.343(3) . ?
C41 C42 1.380(5) . ?
C41 C46 1.383(5) . ?
C42 C43 1.397(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.354(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.354(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.377(5) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C52 1.385(4) . ?
C47 C48 1.390(4) . ?
C47 B1 1.651(5) . ?
C48 C49 1.377(5) . ?
C48 H48 0.9300 . ?
C49 C50 1.362(5) . ?
C49 H49 0.9300 . ?
C50 C51 1.374(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.386(5) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C58 1.381(5) . ?
C53 C54 1.400(4) . ?
C53 B1 1.645(5) . ?
C54 C55 1.378(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.355(6) . ?
C55 H55 0.9300 . ?
C56 C57 1.364(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.389(5) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 C64 1.372(5) . ?
C59 C60 1.410(5) . ?
C59 B1 1.643(5) . ?
C60 C61 1.377(7) . ?
C60 H60 0.9300 . ?
C61 C62 1.362(8) . ?
C61 H61 0.9300 . ?
C62 C63 1.357(7) . ?
C62 H62 0.9300 . ?
C63 C64 1.393(6) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 C66 1.3900 . ?
C65 C70 1.3900 . ?
C65 B1 1.676(4) . ?
C66 C67 1.3900 . ?
C66 H66 0.9300 . ?
C67 C68 1.3900 . ?
C67 H67 0.9300 . ?
C68 C69 1.3900 . ?
C68 H68 0.9300 . ?
C69 C70 1.3900 . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
C71 C76 1.384(4) . ?
C71 C72 1.398(4) . ?
C71 B2 1.649(4) . ?
C72 C73 1.373(4) . ?
C72 H72 0.9300 . ?
C73 C74 1.373(5) . ?
C73 H73 0.9300 . ?
C74 C75 1.365(4) . ?
C74 H74 0.9300 . ?
C75 C76 1.389(4) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C77 C82 1.384(4) . ?
C77 C78 1.392(4) . ?
C77 B2 1.643(4) . ?
C78 C79 1.379(4) . ?
C78 H78 0.9300 . ?
C79 C80 1.363(5) . ?
C79 H79 0.9300 . ?
C80 C81 1.366(5) . ?
C80 H80 0.9300 . ?
C81 C82 1.390(4) . ?
C81 H81 0.9300 . ?
C82 H82 0.9300 . ?
C83 C84 1.392(4) . ?
C83 C88 1.404(4) . ?
C83 B2 1.652(4) . ?
C84 C85 1.391(4) . ?
C84 H84 0.9300 . ?
C85 C86 1.360(4) . ?
C85 H85 0.9300 . ?
C86 C87 1.378(5) . ?
C86 H86 0.9300 . ?
C87 C88 1.378(4) . ?
C87 H87 0.9300 . ?
C88 H88 0.9300 . ?
C89 C90 1.386(4) . ?
C89 C94 1.389(4) . ?
C89 B2 1.648(4) . ?
C90 C91 1.391(4) . ?
C90 H90 0.9300 . ?
C91 C92 1.367(5) . ?
C91 H91 0.9300 . ?
C92 C93 1.367(5) . ?
C92 H92 0.9300 . ?
C93 C94 1.373(4) . ?
C93 H93 0.9300 . ?
C94 H94 0.9300 . ?
N1 Fe1 2.202(2) . ?
N2 Fe1 2.054(2) . ?
N3 Fe1 2.223(2) . ?
N6 Fe1 2.239(2) . ?
N5 Fe1 2.053(2) . ?
N4 Fe1 2.211(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 123.1(4) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 118.6(4) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 119.4(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 121.1(3) . . ?
N1 C5 C6 114.9(3) . . ?
C4 C5 C6 124.0(3) . . ?
N2 C6 C7 120.1(3) . . ?
N2 C6 C5 113.9(3) . . ?
C7 C6 C5 125.9(3) . . ?
C8 C7 C6 119.7(3) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 120.9(3) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C17 116.1(3) . . ?
C8 C9 C10 125.4(3) . . ?
C17 C9 C10 118.4(3) . . ?
C11 C10 C9 121.0(3) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 121.9(4) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C13 C12 C16 116.6(3) . . ?
C13 C12 C11 124.6(4) . . ?
C16 C12 C11 118.8(3) . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.5(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
N3 C15 C14 120.8(3) . . ?
N3 C15 C18 118.4(3) . . ?
C14 C15 C18 120.8(3) . . ?
N3 C16 C12 123.7(3) . . ?
N3 C16 C17 117.2(3) . . ?
C12 C16 C17 119.0(3) . . ?
N2 C17 C9 123.0(3) . . ?
N2 C17 C16 116.3(3) . . ?
C9 C17 C16 120.6(3) . . ?
C23 C18 C19 118.1(3) . . ?
C23 C18 C15 121.8(3) . . ?
C19 C18 C15 120.1(3) . . ?
C20 C19 C18 121.2(4) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C21 C20 C19 119.5(4) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C22 C21 C20 119.8(4) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 121.3(4) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C18 120.0(4) . . ?
C22 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?
N4 C24 C25 122.9(3) . . ?
N4 C24 H24 118.6 . . ?
C25 C24 H24 118.6 . . ?
C26 C25 C24 119.1(4) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C27 119.6(3) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C28 119.7(3) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
N4 C28 C27 121.0(3) . . ?
N4 C28 C29 114.6(2) . . ?
C27 C28 C29 124.3(3) . . ?
N5 C29 C30 120.3(3) . . ?
N5 C29 C28 114.6(2) . . ?
C30 C29 C28 125.1(3) . . ?
C31 C30 C29 119.7(3) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 121.1(3) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C40 116.3(3) . . ?
C31 C32 C33 125.9(3) . . ?
C40 C32 C33 117.8(3) . . ?
C34 C33 C32 121.4(3) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C35 122.1(3) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C36 C35 C39 117.2(3) . . ?
C36 C35 C34 124.6(3) . . ?
C39 C35 C34 118.1(3) . . ?
C37 C36 C35 119.8(3) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 119.6(3) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
N6 C38 C37 122.1(3) . . ?
N6 C38 C41 118.4(2) . . ?
C37 C38 C41 119.5(3) . . ?
N6 C39 C35 123.3(3) . . ?
N6 C39 C40 117.5(2) . . ?
C35 C39 C40 119.1(3) . . ?
N5 C40 C32 122.2(3) . . ?
N5 C40 C39 116.5(2) . . ?
C32 C40 C39 121.2(3) . . ?
C42 C41 C46 118.8(3) . . ?
C42 C41 C38 121.5(3) . . ?
C46 C41 C38 119.5(3) . . ?
C41 C42 C43 119.3(4) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C44 C43 C42 121.3(4) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C45 C44 C43 119.1(4) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 121.4(4) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 H45 119.3 . . ?
C45 C46 C41 120.1(4) . . ?
C45 C46 H46 119.9 . . ?
C41 C46 H46 119.9 . . ?
C52 C47 C48 114.1(3) . . ?
C52 C47 B1 125.2(3) . . ?
C48 C47 B1 120.7(3) . . ?
C49 C48 C47 123.8(3) . . ?
C49 C48 H48 118.1 . . ?
C47 C48 H48 118.1 . . ?
C50 C49 C48 120.3(3) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C49 C50 C51 118.2(4) . . ?
C49 C50 H50 120.9 . . ?
C51 C50 H50 120.9 . . ?
C50 C51 C52 120.7(3) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C47 C52 C51 122.8(3) . . ?
C47 C52 H52 118.6 . . ?
C51 C52 H52 118.6 . . ?
C58 C53 C54 114.0(3) . . ?
C58 C53 B1 121.9(3) . . ?
C54 C53 B1 124.0(3) . . ?
C55 C54 C53 123.0(4) . . ?
C55 C54 H54 118.5 . . ?
C53 C54 H54 118.5 . . ?
C56 C55 C54 120.7(4) . . ?
C56 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C55 C56 C57 118.7(4) . . ?
C55 C56 H56 120.7 . . ?
C57 C56 H56 120.7 . . ?
C56 C57 C58 120.3(4) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
C53 C58 C57 123.2(4) . . ?
C53 C58 H58 118.4 . . ?
C57 C58 H58 118.4 . . ?
C64 C59 C60 114.0(4) . . ?
C64 C59 B1 125.7(4) . . ?
C60 C59 B1 120.1(4) . . ?
C61 C60 C59 122.4(5) . . ?
C61 C60 H60 118.8 . . ?
C59 C60 H60 118.8 . . ?
C62 C61 C60 120.9(6) . . ?
C62 C61 H61 119.6 . . ?
C60 C61 H61 119.6 . . ?
C63 C62 C61 119.1(5) . . ?
C63 C62 H62 120.5 . . ?
C61 C62 H62 120.5 . . ?
C62 C63 C64 119.6(6) . . ?
C62 C63 H63 120.2 . . ?
C64 C63 H63 120.2 . . ?
C59 C64 C63 124.0(5) . . ?
C59 C64 H64 118.0 . . ?
C63 C64 H64 118.0 . . ?
C66 C65 C70 120.0 . . ?
C66 C65 B1 117.9(2) . . ?
C70 C65 B1 122.1(2) . . ?
C65 C66 C67 120.0 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C67 C68 C69 120.0 . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C70 C69 C68 120.0 . . ?
C70 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
C69 C70 C65 120.0 . . ?
C69 C70 H70 120.0 . . ?
C65 C70 H70 120.0 . . ?
C76 C71 C72 114.0(3) . . ?
C76 C71 B2 124.5(2) . . ?
C72 C71 B2 121.5(2) . . ?
C73 C72 C71 123.7(3) . . ?
C73 C72 H72 118.1 . . ?
C71 C72 H72 118.1 . . ?
C72 C73 C74 120.0(3) . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C75 C74 C73 118.8(3) . . ?
C75 C74 H74 120.6 . . ?
C73 C74 H74 120.6 . . ?
C74 C75 C76 120.3(3) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 H75 119.9 . . ?
C71 C76 C75 123.2(3) . . ?
C71 C76 H76 118.4 . . ?
C75 C76 H76 118.4 . . ?
C82 C77 C78 114.4(3) . . ?
C82 C77 B2 123.3(3) . . ?
C78 C77 B2 122.2(3) . . ?
C79 C78 C77 123.5(3) . . ?
C79 C78 H78 118.3 . . ?
C77 C78 H78 118.3 . . ?
C80 C79 C78 119.8(3) . . ?
C80 C79 H79 120.1 . . ?
C78 C79 H79 120.1 . . ?
C79 C80 C81 119.4(3) . . ?
C79 C80 H80 120.3 . . ?
C81 C80 H80 120.3 . . ?
C80 C81 C82 119.8(4) . . ?
C80 C81 H81 120.1 . . ?
C82 C81 H81 120.1 . . ?
C77 C82 C81 123.1(3) . . ?
C77 C82 H82 118.5 . . ?
C81 C82 H82 118.5 . . ?
C84 C83 C88 115.0(3) . . ?
C84 C83 B2 124.4(2) . . ?
C88 C83 B2 120.6(2) . . ?
C85 C84 C83 122.5(3) . . ?
C85 C84 H84 118.7 . . ?
C83 C84 H84 118.7 . . ?
C86 C85 C84 120.3(3) . . ?
C86 C85 H85 119.8 . . ?
C84 C85 H85 119.8 . . ?
C85 C86 C87 119.4(3) . . ?
C85 C86 H86 120.3 . . ?
C87 C86 H86 120.3 . . ?
C86 C87 C88 120.0(3) . . ?
C86 C87 H87 120.0 . . ?
C88 C87 H87 120.0 . . ?
C87 C88 C83 122.8(3) . . ?
C87 C88 H88 118.6 . . ?
C83 C88 H88 118.6 . . ?
C90 C89 C94 114.1(3) . . ?
C90 C89 B2 125.0(3) . . ?
C94 C89 B2 120.9(2) . . ?
C89 C90 C91 122.5(3) . . ?
C89 C90 H90 118.8 . . ?
C91 C90 H90 118.8 . . ?
C92 C91 C90 120.7(3) . . ?
C92 C91 H91 119.6 . . ?
C90 C91 H91 119.6 . . ?
C93 C92 C91 118.6(3) . . ?
C93 C92 H92 120.7 . . ?
C91 C92 H92 120.7 . . ?
C92 C93 C94 119.8(3) . . ?
C92 C93 H93 120.1 . . ?
C94 C93 H93 120.1 . . ?
C93 C94 C89 124.3(3) . . ?
C93 C94 H94 117.9 . . ?
C89 C94 H94 117.9 . . ?
C1 N1 C5 118.1(3) . . ?
C1 N1 Fe1 126.9(2) . . ?
C5 N1 Fe1 114.8(2) . . ?
C6 N2 C17 120.0(2) . . ?
C6 N2 Fe1 121.4(2) . . ?
C17 N2 Fe1 118.51(18) . . ?
C15 N3 C16 118.3(3) . . ?
C15 N3 Fe1 129.5(2) . . ?
C16 N3 Fe1 111.40(18) . . ?
C38 N6 C39 117.8(2) . . ?
C38 N6 Fe1 130.63(19) . . ?
C39 N6 Fe1 110.75(18) . . ?
C29 N5 C40 120.3(2) . . ?
C29 N5 Fe1 121.25(19) . . ?
C40 N5 Fe1 118.42(18) . . ?
C24 N4 C28 117.7(3) . . ?
C24 N4 Fe1 127.1(2) . . ?
C28 N4 Fe1 114.85(19) . . ?
N5 Fe1 N2 165.37(9) . . ?
N5 Fe1 N1 93.92(9) . . ?
N2 Fe1 N1 74.50(9) . . ?
N5 Fe1 N4 74.49(9) . . ?
N2 Fe1 N4 95.40(9) . . ?
N1 Fe1 N4 85.76(9) . . ?
N5 Fe1 N3 115.56(9) . . ?
N2 Fe1 N3 76.33(9) . . ?
N1 Fe1 N3 150.52(9) . . ?
N4 Fe1 N3 101.21(9) . . ?
N5 Fe1 N6 76.52(9) . . ?
N2 Fe1 N6 113.67(9) . . ?
N1 Fe1 N6 99.34(9) . . ?
N4 Fe1 N6 150.84(9) . . ?
N3 Fe1 N6 88.42(8) . . ?
C59 B1 C53 108.4(3) . . ?
C59 B1 C47 110.9(3) . . ?
C53 B1 C47 107.1(3) . . ?
C59 B1 C65 108.8(3) . . ?
C53 B1 C65 111.4(3) . . ?
C47 B1 C65 110.2(3) . . ?
C77 B2 C89 110.3(2) . . ?
C77 B2 C71 107.8(2) . . ?
C89 B2 C71 111.4(2) . . ?
C77 B2 C83 111.2(2) . . ?
C89 B2 C83 106.4(2) . . ?
C71 B2 C83 109.8(2) . . ?

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(5) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C2 C3 C4 C5 0.7(6) . . . . ?
C3 C4 C5 N1 -1.3(6) . . . . ?
C3 C4 C5 C6 177.5(3) . . . . ?
N1 C5 C6 N2 -4.0(4) . . . . ?
C4 C5 C6 N2 177.1(3) . . . . ?
N1 C5 C6 C7 172.3(3) . . . . ?
C4 C5 C6 C7 -6.6(5) . . . . ?
N2 C6 C7 C8 2.1(5) . . . . ?
C5 C6 C7 C8 -174.0(3) . . . . ?
C6 C7 C8 C9 -0.5(5) . . . . ?
C7 C8 C9 C17 -1.8(5) . . . . ?
C7 C8 C9 C10 177.0(3) . . . . ?
C8 C9 C10 C11 -177.8(4) . . . . ?
C17 C9 C10 C11 1.0(5) . . . . ?
C9 C10 C11 C12 0.8(6) . . . . ?
C10 C11 C12 C13 174.6(4) . . . . ?
C10 C11 C12 C16 -4.2(6) . . . . ?
C16 C12 C13 C14 -2.6(6) . . . . ?
C11 C12 C13 C14 178.5(4) . . . . ?
C12 C13 C14 C15 -1.1(6) . . . . ?
C13 C14 C15 N3 4.6(6) . . . . ?
C13 C14 C15 C18 -176.0(4) . . . . ?
C13 C12 C16 N3 3.2(5) . . . . ?
C11 C12 C16 N3 -177.8(3) . . . . ?
C13 C12 C16 C17 -173.2(3) . . . . ?
C11 C12 C16 C17 5.7(5) . . . . ?
C8 C9 C17 N2 2.6(5) . . . . ?
C10 C9 C17 N2 -176.3(3) . . . . ?
C8 C9 C17 C16 179.5(3) . . . . ?
C10 C9 C17 C16 0.6(4) . . . . ?
N3 C16 C17 N2 -3.6(4) . . . . ?
C12 C16 C17 N2 173.0(3) . . . . ?
N3 C16 C17 C9 179.3(3) . . . . ?
C12 C16 C17 C9 -4.0(4) . . . . ?
N3 C15 C18 C23 116.7(3) . . . . ?
C14 C15 C18 C23 -62.8(4) . . . . ?
N3 C15 C18 C19 -64.2(4) . . . . ?
C14 C15 C18 C19 116.3(4) . . . . ?
C23 C18 C19 C20 0.5(5) . . . . ?
C15 C18 C19 C20 -178.6(3) . . . . ?
C18 C19 C20 C21 -0.9(5) . . . . ?
C19 C20 C21 C22 0.0(6) . . . . ?
C20 C21 C22 C23 1.3(6) . . . . ?
C21 C22 C23 C18 -1.7(6) . . . . ?
C19 C18 C23 C22 0.8(5) . . . . ?
C15 C18 C23 C22 179.8(3) . . . . ?
N4 C24 C25 C26 0.7(6) . . . . ?
C24 C25 C26 C27 -0.6(6) . . . . ?
C25 C26 C27 C28 -0.2(5) . . . . ?
C26 C27 C28 N4 1.1(5) . . . . ?
C26 C27 C28 C29 -178.6(3) . . . . ?
N4 C28 C29 N5 -2.1(4) . . . . ?
C27 C28 C29 N5 177.6(3) . . . . ?
N4 C28 C29 C30 176.2(3) . . . . ?
C27 C28 C29 C30 -4.0(5) . . . . ?
N5 C29 C30 C31 1.2(5) . . . . ?
C28 C29 C30 C31 -177.0(3) . . . . ?
C29 C30 C31 C32 -0.5(5) . . . . ?
C30 C31 C32 C40 -0.7(5) . . . . ?
C30 C31 C32 C33 176.7(4) . . . . ?
C31 C32 C33 C34 -174.2(4) . . . . ?
C40 C32 C33 C34 3.1(5) . . . . ?
C32 C33 C34 C35 -2.4(6) . . . . ?
C33 C34 C35 C36 175.8(4) . . . . ?
C33 C34 C35 C39 -1.9(6) . . . . ?
C39 C35 C36 C37 -3.0(5) . . . . ?
C34 C35 C36 C37 179.3(3) . . . . ?
C35 C36 C37 C38 -1.9(5) . . . . ?
C36 C37 C38 N6 5.5(5) . . . . ?
C36 C37 C38 C41 -172.2(3) . . . . ?
C36 C35 C39 N6 4.8(5) . . . . ?
C34 C35 C39 N6 -177.3(3) . . . . ?
C36 C35 C39 C40 -172.7(3) . . . . ?
C34 C35 C39 C40 5.2(4) . . . . ?
C31 C32 C40 N5 1.2(4) . . . . ?
C33 C32 C40 N5 -176.4(3) . . . . ?
C31 C32 C40 C39 177.9(3) . . . . ?
C33 C32 C40 C39 0.3(4) . . . . ?
N6 C39 C40 N5 -5.3(4) . . . . ?
C35 C39 C40 N5 172.4(3) . . . . ?
N6 C39 C40 C32 177.9(3) . . . . ?
C35 C39 C40 C32 -4.5(4) . . . . ?
N6 C38 C41 C42 124.0(3) . . . . ?
C37 C38 C41 C42 -58.3(4) . . . . ?
N6 C38 C41 C46 -61.2(4) . . . . ?
C37 C38 C41 C46 116.6(3) . . . . ?
C46 C41 C42 C43 2.2(5) . . . . ?
C38 C41 C42 C43 177.1(3) . . . . ?
C41 C42 C43 C44 -2.2(6) . . . . ?
C42 C43 C44 C45 1.1(7) . . . . ?
C43 C44 C45 C46 -0.2(6) . . . . ?
C44 C45 C46 C41 0.3(5) . . . . ?
C42 C41 C46 C45 -1.3(5) . . . . ?
C38 C41 C46 C45 -176.3(3) . . . . ?
C52 C47 C48 C49 1.9(5) . . . . ?
B1 C47 C48 C49 -176.8(3) . . . . ?
C47 C48 C49 C50 -1.6(5) . . . . ?
C48 C49 C50 C51 -0.3(5) . . . . ?
C49 C50 C51 C52 1.7(6) . . . . ?
C48 C47 C52 C51 -0.4(5) . . . . ?
B1 C47 C52 C51 178.1(3) . . . . ?
C50 C51 C52 C47 -1.3(6) . . . . ?
C58 C53 C54 C55 -0.4(5) . . . . ?
B1 C53 C54 C55 -176.9(3) . . . . ?
C53 C54 C55 C56 -1.1(6) . . . . ?
C54 C55 C56 C57 0.3(6) . . . . ?
C55 C56 C57 C58 1.9(6) . . . . ?
C54 C53 C58 C57 2.7(6) . . . . ?
B1 C53 C58 C57 179.3(4) . . . . ?
C56 C57 C58 C53 -3.6(6) . . . . ?
C64 C59 C60 C61 -0.7(6) . . . . ?
B1 C59 C60 C61 174.2(4) . . . . ?
C59 C60 C61 C62 0.4(8) . . . . ?
C60 C61 C62 C63 0.6(9) . . . . ?
C61 C62 C63 C64 -1.2(8) . . . . ?
C60 C59 C64 C63 0.1(6) . . . . ?
B1 C59 C64 C63 -174.5(4) . . . . ?
C62 C63 C64 C59 0.9(7) . . . . ?
C70 C65 C66 C67 0.0 . . . . ?
B1 C65 C66 C67 178.4(3) . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C68 C69 C70 C65 0.0 . . . . ?
C66 C65 C70 C69 0.0 . . . . ?
B1 C65 C70 C69 -178.4(3) . . . . ?
C76 C71 C72 C73 1.2(4) . . . . ?
B2 C71 C72 C73 -179.1(3) . . . . ?
C71 C72 C73 C74 -0.8(5) . . . . ?
C72 C73 C74 C75 -0.4(5) . . . . ?
C73 C74 C75 C76 1.0(5) . . . . ?
C72 C71 C76 C75 -0.5(4) . . . . ?
B2 C71 C76 C75 179.8(3) . . . . ?
C74 C75 C76 C71 -0.6(4) . . . . ?
C82 C77 C78 C79 -2.0(5) . . . . ?
B2 C77 C78 C79 -178.7(3) . . . . ?
C77 C78 C79 C80 2.5(5) . . . . ?
C78 C79 C80 C81 -1.7(6) . . . . ?
C79 C80 C81 C82 0.6(6) . . . . ?
C78 C77 C82 C81 0.9(5) . . . . ?
B2 C77 C82 C81 177.5(3) . . . . ?
C80 C81 C82 C77 -0.2(6) . . . . ?
C88 C83 C84 C85 -0.9(4) . . . . ?
B2 C83 C84 C85 -179.1(3) . . . . ?
C83 C84 C85 C86 -0.3(5) . . . . ?
C84 C85 C86 C87 0.9(5) . . . . ?
C85 C86 C87 C88 -0.3(5) . . . . ?
C86 C87 C88 C83 -1.1(5) . . . . ?
C84 C83 C88 C87 1.6(4) . . . . ?
B2 C83 C88 C87 179.8(3) . . . . ?
C94 C89 C90 C91 3.0(4) . . . . ?
B2 C89 C90 C91 -177.6(3) . . . . ?
C89 C90 C91 C92 -0.9(5) . . . . ?
C90 C91 C92 C93 -1.7(5) . . . . ?
C91 C92 C93 C94 1.9(5) . . . . ?
C92 C93 C94 C89 0.5(5) . . . . ?
C90 C89 C94 C93 -2.9(5) . . . . ?
B2 C89 C94 C93 177.8(3) . . . . ?
C2 C1 N1 C5 0.6(5) . . . . ?
C2 C1 N1 Fe1 174.0(2) . . . . ?
C4 C5 N1 C1 0.6(5) . . . . ?
C6 C5 N1 C1 -178.3(3) . . . . ?
C4 C5 N1 Fe1 -173.5(3) . . . . ?
C6 C5 N1 Fe1 7.6(3) . . . . ?
C7 C6 N2 C17 -1.3(4) . . . . ?
C5 C6 N2 C17 175.2(2) . . . . ?
C7 C6 N2 Fe1 -178.5(2) . . . . ?
C5 C6 N2 Fe1 -2.0(3) . . . . ?
C9 C17 N2 C6 -1.1(4) . . . . ?
C16 C17 N2 C6 -178.2(3) . . . . ?
C9 C17 N2 Fe1 176.2(2) . . . . ?
C16 C17 N2 Fe1 -0.8(3) . . . . ?
C14 C15 N3 C16 -4.0(4) . . . . ?
C18 C15 N3 C16 176.5(3) . . . . ?
C14 C15 N3 Fe1 164.9(3) . . . . ?
C18 C15 N3 Fe1 -14.6(4) . . . . ?
C12 C16 N3 C15 0.1(4) . . . . ?
C17 C16 N3 C15 176.6(3) . . . . ?
C12 C16 N3 Fe1 -170.8(2) . . . . ?
C17 C16 N3 Fe1 5.7(3) . . . . ?
C37 C38 N6 C39 -3.8(4) . . . . ?
C41 C38 N6 C39 173.9(3) . . . . ?
C37 C38 N6 Fe1 164.8(2) . . . . ?
C41 C38 N6 Fe1 -17.5(4) . . . . ?
C35 C39 N6 C38 -1.5(4) . . . . ?
C40 C39 N6 C38 176.1(3) . . . . ?
C35 C39 N6 Fe1 -172.2(2) . . . . ?
C40 C39 N6 Fe1 5.3(3) . . . . ?
C30 C29 N5 C40 -0.7(4) . . . . ?
C28 C29 N5 C40 177.7(2) . . . . ?
C30 C29 N5 Fe1 179.7(2) . . . . ?
C28 C29 N5 Fe1 -1.9(3) . . . . ?
C32 C40 N5 C29 -0.6(4) . . . . ?
C39 C40 N5 C29 -177.4(2) . . . . ?
C32 C40 N5 Fe1 179.1(2) . . . . ?
C39 C40 N5 Fe1 2.2(3) . . . . ?
C25 C24 N4 C28 0.1(5) . . . . ?
C25 C24 N4 Fe1 173.3(3) . . . . ?
C27 C28 N4 C24 -1.0(4) . . . . ?
C29 C28 N4 C24 178.7(3) . . . . ?
C27 C28 N4 Fe1 -175.0(2) . . . . ?
C29 C28 N4 Fe1 4.7(3) . . . . ?
C64 C59 B1 C53 106.0(4) . . . . ?
C60 C59 B1 C53 -68.3(4) . . . . ?
C64 C59 B1 C47 -11.2(5) . . . . ?
C60 C59 B1 C47 174.4(3) . . . . ?
C64 C59 B1 C65 -132.6(4) . . . . ?
C60 C59 B1 C65 53.0(4) . . . . ?
C58 C53 B1 C59 -176.4(3) . . . . ?
C54 C53 B1 C59 -0.1(4) . . . . ?
C58 C53 B1 C47 -56.7(4) . . . . ?
C54 C53 B1 C47 119.5(3) . . . . ?
C58 C53 B1 C65 63.9(4) . . . . ?
C54 C53 B1 C65 -119.9(3) . . . . ?
C52 C47 B1 C59 -109.2(4) . . . . ?
C48 C47 B1 C59 69.3(4) . . . . ?
C52 C47 B1 C53 132.8(3) . . . . ?
C48 C47 B1 C53 -48.7(4) . . . . ?
C52 C47 B1 C65 11.4(5) . . . . ?
C48 C47 B1 C65 -170.1(3) . . . . ?
C66 C65 B1 C59 35.4(4) . . . . ?
C70 C65 B1 C59 -146.2(3) . . . . ?
C66 C65 B1 C53 154.9(3) . . . . ?
C70 C65 B1 C53 -26.7(4) . . . . ?
C66 C65 B1 C47 -86.4(3) . . . . ?
C70 C65 B1 C47 92.0(3) . . . . ?
C82 C77 B2 C89 -1.8(4) . . . . ?
C78 C77 B2 C89 174.6(3) . . . . ?
C82 C77 B2 C71 -123.6(3) . . . . ?
C78 C77 B2 C71 52.7(3) . . . . ?
C82 C77 B2 C83 116.0(3) . . . . ?
C78 C77 B2 C83 -67.6(3) . . . . ?
C90 C89 B2 C77 -99.3(3) . . . . ?
C94 C89 B2 C77 80.0(3) . . . . ?
C90 C89 B2 C71 20.4(4) . . . . ?
C94 C89 B2 C71 -160.4(3) . . . . ?
C90 C89 B2 C83 140.0(3) . . . . ?
C94 C89 B2 C83 -40.7(3) . . . . ?
C76 C71 B2 C77 -147.2(3) . . . . ?
C72 C71 B2 C77 33.1(3) . . . . ?
C76 C71 B2 C89 91.6(3) . . . . ?
C72 C71 B2 C89 -88.1(3) . . . . ?
C76 C71 B2 C83 -26.0(4) . . . . ?
C72 C71 B2 C83 154.3(3) . . . . ?
C84 C83 B2 C77 14.7(4) . . . . ?
C88 C83 B2 C77 -163.3(3) . . . . ?
C84 C83 B2 C89 134.9(3) . . . . ?
C88 C83 B2 C89 -43.2(3) . . . . ?
C84 C83 B2 C71 -104.4(3) . . . . ?
C88 C83 B2 C71 77.5(3) . . . . ?

_refine_diff_density_max         0.719
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.047

_shelxl_version_number           2013-4


# start Validation Reply Form
_vrf_PLAT230_shelx               
;
PROBLEM: Hirshfeld Test Diff for    N2     --  C17     ..        7.8 s.u.  
RESPONSE: Likely, a larger than usual difference is alerted as this
crystal was measured at 270 K compared to its related low temperature
measurement at 110 K, cf. accompanying manuscript. Alternatively, this
larger difference is due to disorder.

Trials to resolve/refine disorder gave, however, non-reliable results.
;
_vrf_PLAT241_shelx               
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C66 Check 
RESPONSE: cf. above
;
_vrf_PLAT242_shelx               
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C65 Check 
RESPONSE: cf. above
;
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)          20 Note  
RESPONSE: 
;
# end Validation Reply Form
