# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_ara-13
_database_code_depnum_ccdc_archive 'CCDC 1876989'
loop_
_audit_author_name
_audit_author_address
'Rosario Scoptelliti'
;EPFL 
Switzerland
;
_audit_update_record             
;
2018-11-04 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;
_audit_creation_date             2018-10-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H28 B2 Fe N6 O6'
_chemical_formula_sum            'C28 H28 B2 Fe N6 O6'
_chemical_formula_weight         622.03
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H28 B2 Fe N6 O6'
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'
H H 0.0000 0.0000 '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'
Fe Fe -1.1336 3.1974 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.8991(2)
_cell_length_b                   16.1046(3)
_cell_length_c                   16.9882(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.090(2)
_cell_angle_gamma                90
_cell_volume                     2892.17(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9623
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      75.8860
_cell_measurement_theta_min      3.8030
_exptl_absorpt_coefficient_mu    4.631
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.022
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
 Numerical absorption correction based on Gaussian integration over
 a multifaceted crystal model/Empirical absorption correction using
 spherical harmonics, as implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1288
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 10 0.3605
0 5 -10 0.2487
-2 -10 -2 0.2331
2 10 1 0.3396
2 9 4 0.3260
7 0 -3 0.0314
-7 0 3 0.0044
-1 -4 -9 0.3532
2 7 7 0.3110
-2 -10 4 0.3985
2 10 -2 0.3565

_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.604
_exptl_crystal_size_min          0.036
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9996 1.0035 9.9951 0.2966 0.8829 0.3185
0.0001 4.9966 -9.9960 -0.3070 -0.9668 0.2673
-1.9996 -10.0009 -1.9975 -0.0238 -0.0532 -1.0283
1.9996 10.0006 0.9980 -0.0153 -0.0296 1.0101
1.9995 9.0016 3.9967 0.0852 0.2466 0.9749
7.0035 -0.0004 -2.9994 -0.8963 0.3283 0.2684
-7.0035 0.0004 2.9994 0.8963 -0.3283 -0.2684
-0.9993 -4.0032 -8.9952 -0.3080 -0.7169 -0.5702
1.9996 7.0026 6.9956 0.1689 0.5505 0.8497
-2.0000 -9.9989 3.9997 0.2109 0.4437 -0.9189
1.9999 9.9996 -2.0006 -0.1326 -0.2781 0.9553

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18388
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.244
_diffrn_reflns_theta_min         3.838
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  27.00   1.00    2.50    --  -40.91  38.00 -60.00   92
  2  ω   -112.00 -16.00   1.00    2.50    --  -40.91 -38.00 120.00   96
  3  ω    -69.00  32.00   1.00    2.50    --  -40.91  57.00  30.00  101
  4  ω     57.00  89.00   1.00    2.50    --   40.91-125.00 -90.00   32
  5  ω      9.00  81.00   1.00    2.50    --   40.91 -99.00  90.00   72
  6  ω     17.00  44.00   1.00    2.50    --   40.91  38.00 -60.00   27
  7  ω     91.00 117.00   1.00    2.50    --   40.91  77.00-120.00   26
  8  ω     41.00 137.00   1.00   10.00    --  112.00 -30.00-150.00   96
  9  ω     30.00 164.00   1.00   10.00    --  112.00 -15.00  30.00  134
 10  ω     86.00 178.00   1.00   10.00    --  112.00  45.00  30.00   92
 11  ω     90.00 118.00   1.00   10.00    --  112.00-125.00  30.00   28
 12  ω     40.00 134.00   1.00   10.00    --  112.00 -61.00  90.00   94
 13  ω     32.00 109.00   1.00   10.00    --  112.00 -94.00  60.00   77
 14  ω     88.00 118.00   1.00   10.00    --  112.00-125.00-150.00   30
 15  ω    101.00 126.00   1.00   10.00    --  112.00 125.00-180.00   25
 16  ω     40.00 114.00   1.00   10.00    --  112.00-125.00 -90.00   74
 17  ω     53.00  98.00   1.00   10.00    --  112.00 -30.00   0.00   45
 18  ω     44.00 145.00   1.00   10.00    --  112.00 -77.00-120.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1112245000
_diffrn_orient_matrix_UB_12      0.0168062000
_diffrn_orient_matrix_UB_13      0.0391144000
_diffrn_orient_matrix_UB_21      0.0823639000
_diffrn_orient_matrix_UB_22      -0.0276977000
_diffrn_orient_matrix_UB_23      0.0828768000
_diffrn_orient_matrix_UB_31      0.0461290000
_diffrn_orient_matrix_UB_32      0.0899593000
_diffrn_orient_matrix_UB_33      0.0182245000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5407
_reflns_number_total             5928
_reflns_odcompleteness_completeness 99.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5928
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0603
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1313P)²+0.0629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1700
_refine_ls_wR_factor_ref         0.1762
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C17(H17), C18(H18), C22(H22), C23(H23), C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C11(H11A,
 H11B,H11C), C12(H12A,H12B,H12C)
2.c :
 C20(H20), C28(H28)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Fe1 Fe 0.51905(3) 0.33400(2) 0.68666(2) 0.02198(15) Uani 1 1 d . . . . .
O1 O 0.73018(17) 0.38122(10) 0.62178(10) 0.0272(4) Uani 1 1 d . . . . .
O2 O 0.51041(17) 0.35634(11) 0.85496(10) 0.0281(4) Uani 1 1 d . . . . .
O3 O 0.53487(17) 0.35122(11) 0.51873(10) 0.0272(4) Uani 1 1 d . . . . .
O4 O 0.32889(17) 0.41340(10) 0.75377(10) 0.0284(4) Uani 1 1 d . . . . .
O5 O 0.65986(17) 0.23738(10) 0.59389(10) 0.0283(4) Uani 1 1 d . . . . .
O6 O 0.34904(17) 0.26328(10) 0.77654(11) 0.0283(4) Uani 1 1 d . . . . .
N1 N 0.6791(2) 0.38219(12) 0.68798(12) 0.0257(4) Uani 1 1 d . . . . .
N2 N 0.5820(2) 0.36059(12) 0.79880(12) 0.0257(4) Uani 1 1 d . . . . .
N3 N 0.4661(2) 0.36595(11) 0.57528(12) 0.0246(4) Uani 1 1 d . . . . .
N4 N 0.3785(2) 0.40443(12) 0.68711(12) 0.0256(4) Uani 1 1 d . . . . .
N5 N 0.5826(2) 0.23585(12) 0.64677(12) 0.0253(4) Uani 1 1 d . . . . .
N6 N 0.42386(19) 0.24888(12) 0.72359(12) 0.0254(4) Uani 1 1 d . . . . .
C1 C 0.7553(2) 0.40232(14) 0.75712(15) 0.0275(5) Uani 1 1 d . . . . .
C2 C 0.6953(2) 0.39323(14) 0.82379(14) 0.0264(5) Uani 1 1 d . . . . .
C3 C 0.8883(3) 0.42923(18) 0.76519(17) 0.0379(6) Uani 1 1 d . . . . .
H3A H 0.944488 0.380986 0.777495 0.057 Uiso 1 1 calc GR . . . .
H3B H 0.911810 0.469912 0.809188 0.057 Uiso 1 1 calc GR . . . .
H3C H 0.896192 0.454536 0.714190 0.057 Uiso 1 1 calc GR . . . .
C4 C 0.7513(3) 0.41776(17) 0.90945(16) 0.0360(6) Uani 1 1 d . . . . .
H4A H 0.683484 0.428266 0.936879 0.054 Uiso 1 1 calc GR . . . .
H4B H 0.801835 0.468275 0.910510 0.054 Uiso 1 1 calc GR . . . .
H4C H 0.805583 0.372882 0.937377 0.054 Uiso 1 1 calc GR . . . .
C5 C 0.3657(2) 0.41298(14) 0.55135(15) 0.0279(5) Uani 1 1 d . . . . .
C6 C 0.3088(2) 0.43117(14) 0.61793(14) 0.0270(5) Uani 1 1 d . . . . .
C7 C 0.3194(3) 0.44355(17) 0.46685(15) 0.0349(5) Uani 1 1 d . . . . .
H7A H 0.391183 0.463310 0.446683 0.052 Uiso 1 1 calc GR . . . .
H7B H 0.259733 0.489263 0.465879 0.052 Uiso 1 1 calc GR . . . .
H7C H 0.276857 0.398271 0.432222 0.052 Uiso 1 1 calc GR . . . .
C8 C 0.1834(3) 0.47223(17) 0.60948(17) 0.0362(6) Uani 1 1 d . . . . .
H8A H 0.130202 0.437775 0.635345 0.054 Uiso 1 1 calc GR . . . .
H8B H 0.141975 0.479043 0.551803 0.054 Uiso 1 1 calc GR . . . .
H8C H 0.195590 0.526799 0.635750 0.054 Uiso 1 1 calc GR . . . .
C9 C 0.5330(3) 0.16385(13) 0.65712(15) 0.0268(5) Uani 1 1 d . . . . .
C10 C 0.4469(2) 0.17106(13) 0.70964(15) 0.0260(5) Uani 1 1 d . . . . .
C11 C 0.5598(3) 0.08564(15) 0.61715(17) 0.0369(6) Uani 1 1 d . . . . .
H11A H 0.514069 0.086395 0.559822 0.055 Uiso 1 1 calc GR . . . .
H11B H 0.531945 0.037864 0.644062 0.055 Uiso 1 1 calc GR . . . .
H11C H 0.650804 0.081330 0.621322 0.055 Uiso 1 1 calc GR . . . .
C12 C 0.3915(3) 0.09957(15) 0.74483(17) 0.0360(6) Uani 1 1 d . . . . .
H12A H 0.309613 0.084847 0.708887 0.054 Uiso 1 1 calc GR . . . .
H12B H 0.379673 0.114997 0.798292 0.054 Uiso 1 1 calc GR . . . .
H12C H 0.448840 0.051884 0.750426 0.054 Uiso 1 1 calc GR . . . .
C13 C 0.7489(2) 0.31691(15) 0.49288(15) 0.0281(5) Uani 1 1 d . . . . .
C14 C 0.8803(3) 0.31806(17) 0.51989(16) 0.0337(5) Uani 1 1 d . . . . .
H14 H 0.917551 0.323253 0.576364 0.040 Uiso 1 1 calc R . . . .
C15 C 0.9581(3) 0.31186(18) 0.46687(17) 0.0362(5) Uani 1 1 d . . . . .
H15 H 1.047332 0.312783 0.487397 0.043 Uiso 1 1 calc R . . . .
C16 C 0.9071(3) 0.30430(15) 0.38395(16) 0.0312(5) Uani 1 1 d . . . . .
C17 C 0.7763(3) 0.30394(16) 0.35549(15) 0.0320(5) Uani 1 1 d . . . . .
H17 H 0.739759 0.299501 0.298870 0.038 Uiso 1 1 calc R . . . .
C18 C 0.6981(3) 0.31004(16) 0.40917(16) 0.0317(5) Uani 1 1 d . . . . .
H18 H 0.608907 0.309519 0.388540 0.038 Uiso 1 1 calc R . . . .
C19 C 0.9907(3) 0.29550(18) 0.33069(18) 0.0373(6) Uani 1 1 d . . . . .
C20 C 1.0669(3) 0.2854(2) 0.29229(19) 0.0472(7) Uani 1 1 d . . . . .
H20 H 1.127897 0.277227 0.261507 0.057 Uiso 1 1 calc R . . . .
C21 C 0.2976(2) 0.35575(15) 0.88482(14) 0.0268(5) Uani 1 1 d . . . . .
C22 C 0.3213(3) 0.30065(15) 0.95056(15) 0.0307(5) Uani 1 1 d . . . . .
H22 H 0.383734 0.258799 0.953723 0.037 Uiso 1 1 calc R . . . .
C23 C 0.2564(3) 0.30535(15) 1.01114(15) 0.0317(5) Uani 1 1 d . . . . .
H23 H 0.274904 0.267348 1.055227 0.038 Uiso 1 1 calc R . . . .
C24 C 0.1633(3) 0.36627(15) 1.00721(14) 0.0296(5) Uani 1 1 d . . . . .
C25 C 0.1416(2) 0.42327(15) 0.94349(15) 0.0300(5) Uani 1 1 d . . . . .
H25 H 0.081374 0.466424 0.941263 0.036 Uiso 1 1 calc R . . . .
C26 C 0.2071(2) 0.41726(15) 0.88355(15) 0.0292(5) Uani 1 1 d . . . . .
H26 H 0.190053 0.456177 0.840223 0.035 Uiso 1 1 calc R . . . .
C27 C 0.0891(3) 0.36971(15) 1.06668(16) 0.0340(5) Uani 1 1 d . . . . .
C28 C 0.0228(3) 0.37190(18) 1.11243(19) 0.0452(7) Uani 1 1 d . . . . .
H28 H -0.030383 0.373650 1.149156 0.054 Uiso 1 1 calc R . . . .
B1 B 0.6654(3) 0.32172(17) 0.55796(17) 0.0271(5) Uani 1 1 d . . . . .
B2 B 0.3735(3) 0.34740(17) 0.81571(17) 0.0260(5) 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
Fe1 N1 1.904(2) . ?
Fe1 N2 1.910(2) . ?
Fe1 N3 1.910(2) . ?
Fe1 N4 1.908(2) . ?
Fe1 N5 1.9148(19) . ?
Fe1 N6 1.915(2) . ?
O1 N1 1.371(3) . ?
O1 B1 1.490(3) . ?
O2 N2 1.374(3) . ?
O2 B2 1.485(3) . ?
O3 N3 1.375(3) . ?
O3 B1 1.494(3) . ?
O4 N4 1.376(3) . ?
O4 B2 1.491(3) . ?
O5 N5 1.372(3) . ?
O5 B1 1.496(3) . ?
O6 N6 1.373(3) . ?
O6 B2 1.504(3) . ?
N1 C1 1.304(3) . ?
N2 C2 1.313(3) . ?
N3 C5 1.311(3) . ?
N4 C6 1.307(3) . ?
N5 C9 1.310(3) . ?
N6 C10 1.311(3) . ?
C1 C2 1.446(3) . ?
C1 C3 1.487(4) . ?
C2 C4 1.488(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.447(3) . ?
C5 C7 1.485(3) . ?
C6 C8 1.494(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.449(4) . ?
C9 C11 1.493(3) . ?
C10 C12 1.491(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.394(4) . ?
C13 C18 1.399(4) . ?
C13 B1 1.596(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(4) . ?
C16 C17 1.389(4) . ?
C16 C19 1.439(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.395(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.185(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.400(3) . ?
C21 C26 1.394(3) . ?
C21 B2 1.598(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.401(4) . ?
C24 C25 1.395(3) . ?
C24 C27 1.441(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.184(4) . ?
C28 H28 0.9500 . ?

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 Fe1 N2 77.93(9) . . ?
N1 Fe1 N3 87.53(9) . . ?
N1 Fe1 N4 119.45(8) . . ?
N1 Fe1 N5 86.06(9) . . ?
N1 Fe1 N6 148.85(9) . . ?
N2 Fe1 N5 117.71(9) . . ?
N2 Fe1 N6 85.74(9) . . ?
N3 Fe1 N2 151.23(9) . . ?
N3 Fe1 N5 85.40(8) . . ?
N3 Fe1 N6 117.41(9) . . ?
N4 Fe1 N2 87.52(9) . . ?
N4 Fe1 N3 78.14(9) . . ?
N4 Fe1 N5 148.48(9) . . ?
N4 Fe1 N6 85.67(9) . . ?
N6 Fe1 N5 78.27(9) . . ?
N1 O1 B1 112.89(18) . . ?
N2 O2 B2 111.81(18) . . ?
N3 O3 B1 111.40(18) . . ?
N4 O4 B2 112.32(17) . . ?
N5 O5 B1 112.04(17) . . ?
N6 O6 B2 111.85(18) . . ?
O1 N1 Fe1 122.65(15) . . ?
C1 N1 Fe1 119.52(17) . . ?
C1 N1 O1 116.4(2) . . ?
O2 N2 Fe1 123.68(16) . . ?
C2 N2 Fe1 119.57(17) . . ?
C2 N2 O2 116.35(19) . . ?
O3 N3 Fe1 124.12(15) . . ?
C5 N3 Fe1 119.41(17) . . ?
C5 N3 O3 116.01(19) . . ?
O4 N4 Fe1 122.85(14) . . ?
C6 N4 Fe1 118.93(17) . . ?
C6 N4 O4 116.5(2) . . ?
O5 N5 Fe1 123.32(14) . . ?
C9 N5 Fe1 119.10(17) . . ?
C9 N5 O5 116.30(19) . . ?
O6 N6 Fe1 123.32(14) . . ?
C10 N6 Fe1 118.84(17) . . ?
C10 N6 O6 116.76(19) . . ?
N1 C1 C2 111.7(2) . . ?
N1 C1 C3 123.3(2) . . ?
C2 C1 C3 125.0(2) . . ?
N2 C2 C1 110.8(2) . . ?
N2 C2 C4 123.5(2) . . ?
C1 C2 C4 125.7(2) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 C6 111.0(2) . . ?
N3 C5 C7 123.6(2) . . ?
C6 C5 C7 125.4(2) . . ?
N4 C6 C5 111.7(2) . . ?
N4 C6 C8 123.4(2) . . ?
C5 C6 C8 124.9(2) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C9 C10 111.27(19) . . ?
N5 C9 C11 123.6(2) . . ?
C10 C9 C11 125.1(2) . . ?
N6 C10 C9 111.7(2) . . ?
N6 C10 C12 123.5(2) . . ?
C9 C10 C12 124.8(2) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 117.1(2) . . ?
C14 C13 B1 119.0(2) . . ?
C18 C13 B1 123.8(2) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 121.9(2) . . ?
C15 C14 H14 119.0 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(3) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C17 118.5(2) . . ?
C15 C16 C19 119.2(3) . . ?
C17 C16 C19 122.3(2) . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.7(2) . . ?
C18 C17 H17 119.6 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 121.1(2) . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C16 174.4(3) . . ?
C19 C20 H20 180.0 . . ?
C22 C21 B2 120.3(2) . . ?
C26 C21 C22 117.1(2) . . ?
C26 C21 B2 122.6(2) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 C21 122.0(2) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(2) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C27 121.1(2) . . ?
C25 C24 C23 118.8(2) . . ?
C25 C24 C27 120.0(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 119.0 . . ?
C25 C26 C21 121.9(2) . . ?
C25 C26 H26 119.0 . . ?
C28 C27 C24 176.7(3) . . ?
C27 C28 H28 180.0 . . ?
O1 B1 O3 110.6(2) . . ?
O1 B1 O5 110.2(2) . . ?
O1 B1 C13 106.6(2) . . ?
O3 B1 O5 110.0(2) . . ?
O3 B1 C13 110.4(2) . . ?
O5 B1 C13 109.0(2) . . ?
O2 B2 O4 111.5(2) . . ?
O2 B2 O6 109.7(2) . . ?
O2 B2 C21 107.7(2) . . ?
O4 B2 O6 109.7(2) . . ?
O4 B2 C21 108.7(2) . . ?
O6 B2 C21 109.4(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
Fe1 N1 C1 C2 -7.4(3) . . . . ?
Fe1 N1 C1 C3 171.26(19) . . . . ?
Fe1 N2 C2 C1 -0.8(3) . . . . ?
Fe1 N2 C2 C4 178.58(19) . . . . ?
Fe1 N3 C5 C6 -1.5(3) . . . . ?
Fe1 N3 C5 C7 177.82(19) . . . . ?
Fe1 N4 C6 C5 -10.1(3) . . . . ?
Fe1 N4 C6 C8 167.59(19) . . . . ?
Fe1 N5 C9 C10 -8.5(3) . . . . ?
Fe1 N5 C9 C11 169.6(2) . . . . ?
Fe1 N6 C10 C9 -7.8(3) . . . . ?
Fe1 N6 C10 C12 171.6(2) . . . . ?
O1 N1 C1 C2 -174.16(18) . . . . ?
O1 N1 C1 C3 4.5(3) . . . . ?
O2 N2 C2 C1 -173.80(18) . . . . ?
O2 N2 C2 C4 5.6(3) . . . . ?
O3 N3 C5 C6 -174.04(18) . . . . ?
O3 N3 C5 C7 5.3(3) . . . . ?
O4 N4 C6 C5 -175.65(18) . . . . ?
O4 N4 C6 C8 2.0(3) . . . . ?
O5 N5 C9 C10 -176.06(19) . . . . ?
O5 N5 C9 C11 2.1(4) . . . . ?
O6 N6 C10 C9 -176.32(19) . . . . ?
O6 N6 C10 C12 3.0(4) . . . . ?
N1 O1 B1 O3 69.1(2) . . . . ?
N1 O1 B1 O5 -52.7(3) . . . . ?
N1 O1 B1 C13 -170.87(18) . . . . ?
N1 C1 C2 N2 5.0(3) . . . . ?
N1 C1 C2 C4 -174.4(2) . . . . ?
N2 O2 B2 O4 -53.1(3) . . . . ?
N2 O2 B2 O6 68.7(2) . . . . ?
N2 O2 B2 C21 -172.26(17) . . . . ?
N3 O3 B1 O1 -54.6(2) . . . . ?
N3 O3 B1 O5 67.4(2) . . . . ?
N3 O3 B1 C13 -172.32(18) . . . . ?
N3 C5 C6 N4 7.2(3) . . . . ?
N3 C5 C6 C8 -170.5(2) . . . . ?
N4 O4 B2 O2 68.7(2) . . . . ?
N4 O4 B2 O6 -53.0(3) . . . . ?
N4 O4 B2 C21 -172.65(18) . . . . ?
N5 O5 B1 O1 67.2(3) . . . . ?
N5 O5 B1 O3 -55.0(3) . . . . ?
N5 O5 B1 C13 -176.11(19) . . . . ?
N5 C9 C10 N6 10.1(3) . . . . ?
N5 C9 C10 C12 -169.2(2) . . . . ?
N6 O6 B2 O2 -54.6(2) . . . . ?
N6 O6 B2 O4 68.3(3) . . . . ?
N6 O6 B2 C21 -172.59(18) . . . . ?
C3 C1 C2 N2 -173.6(2) . . . . ?
C3 C1 C2 C4 7.0(4) . . . . ?
C7 C5 C6 N4 -172.2(2) . . . . ?
C7 C5 C6 C8 10.2(4) . . . . ?
C11 C9 C10 N6 -168.0(3) . . . . ?
C11 C9 C10 C12 12.7(4) . . . . ?
C13 C14 C15 C16 0.1(4) . . . . ?
C14 C13 C18 C17 0.5(4) . . . . ?
C14 C13 B1 O1 38.7(3) . . . . ?
C14 C13 B1 O3 158.8(2) . . . . ?
C14 C13 B1 O5 -80.3(3) . . . . ?
C14 C15 C16 C17 0.6(4) . . . . ?
C14 C15 C16 C19 -178.2(3) . . . . ?
C15 C16 C17 C18 -0.8(4) . . . . ?
C16 C17 C18 C13 0.2(4) . . . . ?
C18 C13 C14 C15 -0.6(4) . . . . ?
C18 C13 B1 O1 -142.5(2) . . . . ?
C18 C13 B1 O3 -22.4(3) . . . . ?
C18 C13 B1 O5 98.5(3) . . . . ?
C19 C16 C17 C18 178.0(2) . . . . ?
C21 C22 C23 C24 0.5(4) . . . . ?
C22 C21 C26 C25 -1.1(4) . . . . ?
C22 C21 B2 O2 -59.2(3) . . . . ?
C22 C21 B2 O4 179.8(2) . . . . ?
C22 C21 B2 O6 59.9(3) . . . . ?
C22 C23 C24 C25 -2.5(4) . . . . ?
C22 C23 C24 C27 176.3(2) . . . . ?
C23 C24 C25 C26 2.7(4) . . . . ?
C24 C25 C26 C21 -0.9(4) . . . . ?
C26 C21 C22 C23 1.3(4) . . . . ?
C26 C21 B2 O2 120.2(2) . . . . ?
C26 C21 B2 O4 -0.8(3) . . . . ?
C26 C21 B2 O6 -120.6(3) . . . . ?
C27 C24 C25 C26 -176.1(2) . . . . ?
B1 O1 N1 Fe1 -14.5(2) . . . . ?
B1 O1 N1 C1 151.9(2) . . . . ?
B1 O3 N3 Fe1 -10.5(2) . . . . ?
B1 O3 N3 C5 161.6(2) . . . . ?
B1 O5 N5 Fe1 -12.2(3) . . . . ?
B1 O5 N5 C9 154.7(2) . . . . ?
B1 C13 C14 C15 178.2(2) . . . . ?
B1 C13 C18 C17 -178.3(2) . . . . ?
B2 O2 N2 Fe1 -12.8(3) . . . . ?
B2 O2 N2 C2 159.9(2) . . . . ?
B2 O4 N4 Fe1 -14.8(2) . . . . ?
B2 O4 N4 C6 150.1(2) . . . . ?
B2 O6 N6 Fe1 -12.8(3) . . . . ?
B2 O6 N6 C10 155.2(2) . . . . ?
B2 C21 C22 C23 -179.2(2) . . . . ?
B2 C21 C26 C25 179.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 6.748
_oxdiff_exptl_absorpt_empirical_full_min 0.452
####################################################################### 
# 
# 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_ara-12
_database_code_depnum_ccdc_archive 'CCDC 1876990'
loop_
_audit_author_name
_audit_author_address
'Rosario Scoptelliti'
;EPFL 
Switzerland
;
_audit_update_record             
;
2018-11-04 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;
_audit_creation_date             2018-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H34 B2 Fe N6 O6, 0.5[CH2Cl2]'
_chemical_formula_sum            'C34 H34 B2 Fe N6 O6'
_chemical_formula_weight         700.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C34 H34 B2 Fe N6 O6'
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'
H H 0.0000 0.0000 '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'
Fe Fe -1.1336 3.1974 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   30.5087(8)
_cell_length_b                   9.8259(2)
_cell_length_c                   46.0071(17)
_cell_angle_alpha                90
_cell_angle_beta                 97.269(3)
_cell_angle_gamma                90
_cell_volume                     13681.0(7)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    12206
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.2790
_cell_measurement_theta_min      4.5260
_exptl_absorpt_coefficient_mu    3.979
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
 Numerical absorption correction based on Gaussian integration over
 a multifaceted crystal model/Empirical absorption correction using
 spherical harmonics, as implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense red'
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             5824
_exptl_crystal_size_max          0.867
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.056
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.8321 -6.2754 -4.2188 0.1151 0.0218 0.9931
13.0094 -1.0026 -24.9898 -0.5785 0.7941 0.2622
1.0068 -3.0040 -25.9999 0.0382 0.8073 0.5750
1.0067 -0.0070 -30.0046 0.0476 0.9989 0.1253
-5.3512 -6.1039 -2.1602 0.2872 -0.0381 0.9571
-19.6887 0.6092 5.1247 0.9843 -0.1291 -0.1205
-18.9846 -0.2209 -4.7328 0.9820 0.1824 0.0496
19.7738 -0.2198 -4.9247 -0.9898 0.1299 0.0591
19.0206 -0.4448 4.3410 -0.9817 -0.1823 0.0556
-1.0067 0.0070 30.0046 -0.0476 -0.9989 -0.1253
-1.0025 -4.9927 17.0088 0.0014 -0.6624 0.7060

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            44155
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        63.685
_diffrn_reflns_theta_max         63.685
_diffrn_reflns_theta_min         3.704
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  25.00   0.50   10.00    --  -43.01  57.00  60.00  190
  2  ω   -106.00 -19.00   0.50   10.00    --  -43.01 -37.00 150.00  174
  3  ω    -67.00  31.00   0.50   10.00    --  -43.01  37.00 -30.00  196
  4  ω   -122.00 -95.00   0.50   10.00    --  -43.01 -99.00 -60.00   54
  5  ω      2.00  84.00   0.50   10.00    --   43.01 -99.00 150.00  164
  6  ω     98.00 169.00   0.50   40.00    --  109.26  45.00 -60.00  142
  7  ω     54.00 113.00   0.50   40.00    --  109.26-111.00-120.00  118
  8  ω     50.00 135.00   0.50   40.00    --  109.26 -45.00  60.00  170
  9  ω    109.00 136.00   0.50   40.00    --  109.26 111.00-120.00   54
 10  ω    100.00 173.00   0.50   40.00    --  109.26 111.00 150.00  146
 11  ω     74.00 101.00   0.50   40.00    --  109.26-111.00 -60.00   54
 12  ω     38.00 113.00   0.50   40.00    --  109.26-111.00 120.00  150
 13  ω     81.00 172.00   0.50   40.00    --  109.26  30.00-120.00  182
 14  ω     65.00 113.00   0.50   40.00    --  109.26-111.00   0.00   96
 15  ω     72.00 137.00   0.50   40.00    --  109.26 -77.00 120.00  130
 16  ω    100.00 161.00   0.50   40.00    --  109.26 111.00 120.00  122
 17  ω     36.00 125.00   0.50   40.00    --  109.26 -45.00-150.00  178
 18  ω     95.00 164.00   0.50   40.00    --  109.26 146.00 171.00  138
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0508887000
_diffrn_orient_matrix_UB_12      -0.0012727000
_diffrn_orient_matrix_UB_13      -0.0032924000
_diffrn_orient_matrix_UB_21      -0.0015224000
_diffrn_orient_matrix_UB_22      0.0193830000
_diffrn_orient_matrix_UB_23      -0.0333470000
_diffrn_orient_matrix_UB_31      0.0002294000
_diffrn_orient_matrix_UB_32      -0.1555428000
_diffrn_orient_matrix_UB_33      -0.0041335000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9347
_reflns_number_total             11115
_reflns_odcompleteness_completeness 98.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         1.281
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         11115
_refine_ls_number_restraints     1384
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.1170
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1648P)²+154.0936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3284
_refine_ls_wR_factor_ref         0.3377
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C26-C25
 1.17 with sigma of 0.01
 N8-C36 = N1-C1 = N6-C14 = N4-C12 = N3-C7
 1.33 with sigma of 0.01
 C62B-C61 = C66B-C61 = C65B-C66B = C65B-C64 = C63B-C64 = C62B-C63B
 1.39 with sigma of 0.005
 N11-C47A \\sim N11-C47B \\sim N12-C48A \\sim N12-C48B
 with sigma of 0.01
 C47A-C48A \\sim C48B-C47B
 with sigma of 0.01
 C52A-C47A \\sim C51A-C52A \\sim C51A-C50A \\sim C49A-C50A \\sim C49A-C48A
\\sim C52B-C47B \\sim C52B-
 C51B \\sim C50B-C51B \\sim C50B-C49B \\sim C48B-C49B
 with sigma of 0.01
 C17A-C18 \\sim C17B-C18 \\sim C16A-C15 \\sim C16B-C15
 with sigma of 0.01
 C17A-C16A \\sim C17B-C16B
 with sigma of 0.01
 C67A-C64 \\sim C67B-C64
 with sigma of 0.01
 C68A-C67A \\sim C67B-C68B
 with sigma of 0.01
 C68A-C64 \\sim C64-C68B
 with sigma of 0.005
 C63B-C68B \\sim C68B-C65B
 with sigma of 0.02
 C65A-C68A \\sim C68A-C63A
 with sigma of 0.02
3. Restrained planarity
 C19, C20, C21, C22, C23, C24, C25, C26
 with sigma of 0.1
 C27, C28, C29, C30, C31, C32, C33, C34
 with sigma of 0.1
 C61, C62B, C63B, C64, C65B, C66B, C67B, C68B
 with sigma of 0.01
 C61, C62A, C63A, C64, C65A, C66A, C67A, C68A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C16A \\sim C16B \\sim C17A \\sim C17B: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
C61 \\sim C62A \\sim C62B \\sim C63A \\sim C63B \\sim C64 \\sim C65A \\sim C65B
\\sim C66A \\sim C66B \\sim C67A \\sim C67B \\sim C68A \\sim C68B: within 2A
with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C47B)=Sof(C48B)=Sof(C49B)=Sof(H49C)=Sof(H49D)=Sof(C50B)=Sof(H50C)=
 Sof(H50D)=Sof(C51B)=Sof(H51C)=Sof(H51D)=Sof(C52B)=Sof(H52C)=Sof(H52D)=1-FVAR(1)
 Sof(C47A)=Sof(C48A)=Sof(C49A)=Sof(H49A)=Sof(H49B)=Sof(C50A)=Sof(H50A)=
 Sof(H50B)=Sof(C51A)=Sof(H51A)=Sof(H51B)=Sof(C52A)=Sof(H52A)=Sof(H52B)=FVAR(1)
 Sof(H15C)=Sof(H15D)=Sof(C16B)=Sof(H16C)=Sof(H16D)=Sof(C17B)=Sof(H17C)=
 Sof(H17D)=Sof(H18C)=Sof(H18D)=1-FVAR(2)
 Sof(H15A)=Sof(H15B)=Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(C17A)=Sof(H17A)=
 Sof(H17B)=Sof(H18A)=Sof(H18B)=FVAR(2)
 Sof(C62B)=Sof(H62B)=Sof(C63B)=Sof(H63B)=Sof(C65B)=Sof(H65B)=Sof(C66B)=
 Sof(H66B)=Sof(C67B)=Sof(C68B)=Sof(H68B)=1-FVAR(3)
 Sof(C66A)=Sof(H66A)=Sof(C65A)=Sof(H65A)=Sof(C63A)=Sof(H63A)=Sof(C62A)=
 Sof(H62A)=Sof(C67A)=Sof(C68A)=Sof(H68A)=FVAR(3)
7.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B),
 C10(H10A,H10B), C11(H11A,H11B), C15(H15A,H15B), C15(H15C,H15D), C16A(H16A,
 H16B), C16B(H16C,H16D), C17A(H17A,H17B), C17B(H17C,H17D), C18(H18A,H18B),
 C18(H18C,H18D), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
  C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C49A(H49A,
 H49B), C49B(H49C,H49D), C50A(H50A,H50B), C50B(H50C,H50D), C51A(H51A,H51B),
 C51B(H51C,H51D), C52A(H52A,H52B), C52B(H52C,H52D)
7.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C23(H23), C24(H24), C28(H28), C29(H29), C31(H31),
 C32(H32), C54(H54), C55(H55), C57(H57), C58(H58), C66A(H66A), C65A(H65A),
 C63A(H63A), C62A(H62A), C62B(H62B), C63B(H63B), C65B(H65B), C66B(H66B)
7.c Fitted hexagon refined as free rotating group:
 C61(C66A,C65A,C64,C63A,C62A)
7.d :
 C26(H26), C34(H34), C60(H60), C68A(H68A), C68B(H68B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Fe1 Fe 0.36463(3) 0.51287(11) 0.24414(3) 0.0413(3) Uani 1 1 d . U . . .
O1 O 0.4488(2) 0.6561(10) 0.24963(17) 0.101(3) Uani 1 1 d . U . . .
O2 O 0.3032(2) 0.5091(8) 0.19022(14) 0.079(2) Uani 1 1 d . U . . .
O3 O 0.4470(2) 0.4593(6) 0.28096(18) 0.083(2) Uani 1 1 d . U . . .
O4 O 0.3097(2) 0.2973(7) 0.2153(2) 0.101(3) Uani 1 1 d . U . . .
O5 O 0.41058(19) 0.6630(8) 0.29258(18) 0.090(2) Uani 1 1 d . U . . .
O6 O 0.26911(18) 0.4796(10) 0.23459(15) 0.088(2) Uani 1 1 d . U . . .
N1 N 0.4101(2) 0.6225(9) 0.23221(16) 0.073(2) Uani 1 1 d D U . . .
N2 N 0.3423(2) 0.5565(8) 0.20452(16) 0.0604(17) Uani 1 1 d . U . . .
N3 N 0.4112(2) 0.4073(6) 0.26409(17) 0.0572(16) Uani 1 1 d D U . . .
N4 N 0.3475(2) 0.3315(6) 0.2333(2) 0.074(2) Uani 1 1 d D U . . .
N5 N 0.3707(2) 0.6204(8) 0.27837(18) 0.0647(19) Uani 1 1 d . U . . .
N6 N 0.3057(2) 0.5313(9) 0.25219(16) 0.0675(19) Uani 1 1 d D U . . .
C1 C 0.4057(3) 0.6759(9) 0.20592(17) 0.0569(19) Uani 1 1 d D U . . .
C2 C 0.3651(2) 0.6337(8) 0.18903(19) 0.0539(18) Uani 1 1 d . U . . .
C3 C 0.3530(3) 0.6696(10) 0.1580(2) 0.062(2) Uani 1 1 d . U . . .
H3A H 0.328910 0.737867 0.156089 0.074 Uiso 1 1 calc R . . . .
H3B H 0.342292 0.587764 0.146685 0.074 Uiso 1 1 calc R . . . .
C4 C 0.3942(3) 0.7290(14) 0.1455(3) 0.091(3) Uani 1 1 d . U . . .
H4A H 0.413974 0.652875 0.141690 0.109 Uiso 1 1 calc R . . . .
H4B H 0.384316 0.773476 0.126482 0.109 Uiso 1 1 calc R . . . .
C5 C 0.4188(4) 0.8247(13) 0.1641(3) 0.090(3) Uani 1 1 d . U . . .
H5A H 0.399321 0.901781 0.167699 0.107 Uiso 1 1 calc R . . . .
H5B H 0.443091 0.861009 0.153960 0.107 Uiso 1 1 calc R . . . .
C6 C 0.4386(3) 0.7645(11) 0.1937(2) 0.070(2) Uani 1 1 d . U . . .
H6A H 0.465247 0.710536 0.191106 0.084 Uiso 1 1 calc R . . . .
H6B H 0.447647 0.839166 0.207657 0.084 Uiso 1 1 calc R . . . .
C7 C 0.4096(2) 0.2743(6) 0.26222(17) 0.0474(16) Uani 1 1 d D U . . .
C8 C 0.4429(3) 0.1790(8) 0.27798(18) 0.0523(18) Uani 1 1 d . U . . .
H8A H 0.472693 0.202257 0.273092 0.063 Uiso 1 1 calc R . . . .
H8B H 0.443158 0.190260 0.299389 0.063 Uiso 1 1 calc R . . . .
C9 C 0.4327(4) 0.0358(10) 0.2699(3) 0.086(3) Uani 1 1 d . U . . .
H9A H 0.447983 0.013870 0.252715 0.104 Uiso 1 1 calc R . . . .
H9B H 0.446041 -0.022187 0.286273 0.104 Uiso 1 1 calc R . . . .
C10 C 0.3880(4) -0.0030(10) 0.2631(4) 0.119(6) Uani 1 1 d . U . . .
H10A H 0.374280 -0.001523 0.281496 0.142 Uiso 1 1 calc R . . . .
H10B H 0.387251 -0.098279 0.256099 0.142 Uiso 1 1 calc R . . . .
C11 C 0.3596(3) 0.0828(9) 0.2404(2) 0.068(3) Uani 1 1 d . U . . .
H11A H 0.364549 0.054160 0.220472 0.082 Uiso 1 1 calc R . . . .
H11B H 0.327984 0.069199 0.242447 0.082 Uiso 1 1 calc R . . . .
C12 C 0.3714(2) 0.2294(7) 0.24488(19) 0.0525(18) Uani 1 1 d D U . . .
C13 C 0.3362(2) 0.6501(9) 0.2917(2) 0.0555(18) Uani 1 1 d . U . . .
C14 C 0.2970(2) 0.5984(9) 0.27519(17) 0.0551(18) Uani 1 1 d D U . . .
C15 C 0.2526(3) 0.6120(10) 0.2851(2) 0.065(2) Uani 1 1 d D U . . .
H15A H 0.241944 0.521097 0.290270 0.077 Uiso 0.619(18) 1 calc R . P A 1
H15B H 0.231536 0.649019 0.268921 0.077 Uiso 0.619(18) 1 calc R . P A 1
H15C H 0.235691 0.526378 0.281591 0.077 Uiso 0.381(18) 1 calc R . P A 2
H15D H 0.235767 0.686574 0.274407 0.077 Uiso 0.381(18) 1 calc R . P A 2
C16A C 0.2543(5) 0.708(2) 0.3121(4) 0.078(4) Uani 0.619(18) 1 d D U P A 1
H16A H 0.254149 0.803244 0.305373 0.094 Uiso 0.619(18) 1 calc R . P A 1
H16B H 0.227434 0.693029 0.321733 0.094 Uiso 0.619(18) 1 calc R . P A 1
C16B C 0.2609(10) 0.644(3) 0.3185(3) 0.078(5) Uani 0.381(18) 1 d D U P A 2
H16C H 0.232082 0.660581 0.325698 0.093 Uiso 0.381(18) 1 calc R . P A 2
H16D H 0.274460 0.563511 0.328980 0.093 Uiso 0.381(18) 1 calc R . P A 2
C17A C 0.2933(4) 0.685(2) 0.3336(4) 0.077(4) Uani 0.619(18) 1 d D U P A 1
H17A H 0.294008 0.588971 0.340048 0.093 Uiso 0.619(18) 1 calc R . P A 1
H17B H 0.291405 0.743266 0.350931 0.093 Uiso 0.619(18) 1 calc R . P A 1
C17B C 0.2895(5) 0.762(3) 0.3259(8) 0.077(5) Uani 0.381(18) 1 d D U P A 2
H17C H 0.289183 0.788091 0.346668 0.093 Uiso 0.381(18) 1 calc R . P A 2
H17D H 0.279243 0.840825 0.313391 0.093 Uiso 0.381(18) 1 calc R . P A 2
C18 C 0.3368(3) 0.7186(10) 0.3204(2) 0.069(2) Uani 1 1 d D U . . .
H18A H 0.339378 0.818256 0.317838 0.083 Uiso 0.619(18) 1 calc R . P A 1
H18B H 0.362653 0.687317 0.333902 0.083 Uiso 0.619(18) 1 calc R . P A 1
H18C H 0.356000 0.800078 0.320920 0.083 Uiso 0.381(18) 1 calc R . P A 2
H18D H 0.349381 0.656219 0.336149 0.083 Uiso 0.381(18) 1 calc R . P A 2
C19 C 0.4915(2) 0.6623(7) 0.30061(18) 0.0487(16) Uani 1 1 d . U . . .
C20 C 0.4986(3) 0.6198(9) 0.3294(2) 0.071(2) Uani 1 1 d . U . . .
H20 H 0.480057 0.550537 0.335504 0.085 Uiso 1 1 calc R . . . .
C21 C 0.5315(3) 0.6728(10) 0.3501(3) 0.084(3) Uani 1 1 d . U . . .
H21 H 0.533957 0.643927 0.369957 0.101 Uiso 1 1 calc R . . . .
C22 C 0.5603(3) 0.7675(9) 0.3413(2) 0.068(2) Uani 1 1 d . U . . .
C23 C 0.5552(3) 0.8101(9) 0.3118(2) 0.063(2) Uani 1 1 d . U . . .
H23 H 0.575575 0.872676 0.305245 0.075 Uiso 1 1 calc R . . . .
C24 C 0.5206(3) 0.7609(9) 0.2925(2) 0.0568(19) Uani 1 1 d . U . . .
H24 H 0.516511 0.795021 0.272986 0.068 Uiso 1 1 calc R . . . .
C25 C 0.5929(3) 0.8297(11) 0.3630(2) 0.079(3) Uani 1 1 d D U . . .
C26 C 0.6169(4) 0.8801(13) 0.3819(3) 0.099(4) Uani 1 1 d D U . . .
H26 H 0.636378 0.920910 0.397253 0.119 Uiso 1 1 calc R . . . .
C27 C 0.2362(2) 0.3565(8) 0.19005(18) 0.0519(17) Uani 1 1 d . U . . .
C28 C 0.2240(3) 0.3819(11) 0.1609(2) 0.084(3) Uani 1 1 d . U . . .
H28 H 0.240699 0.443621 0.150896 0.101 Uiso 1 1 calc R . . . .
C29 C 0.1866(3) 0.3171(11) 0.1457(2) 0.087(4) Uani 1 1 d . U . . .
H29 H 0.179016 0.335362 0.125426 0.105 Uiso 1 1 calc R . . . .
C30 C 0.1615(2) 0.2304(9) 0.15899(19) 0.0535(17) Uani 1 1 d . U . . .
C31 C 0.1725(3) 0.2075(8) 0.18893(19) 0.0535(17) Uani 1 1 d . U . . .
H31 H 0.154490 0.150247 0.199129 0.064 Uiso 1 1 calc R . . . .
C32 C 0.2093(3) 0.2676(9) 0.20361(19) 0.0585(19) Uani 1 1 d . U . . .
H32 H 0.216867 0.248182 0.223850 0.070 Uiso 1 1 calc R . . . .
C33 C 0.1241(3) 0.1608(10) 0.1442(2) 0.065(2) Uani 1 1 d . U . . .
C34 C 0.0935(4) 0.1018(12) 0.1320(2) 0.085(3) Uani 1 1 d . U . . .
H34 H 0.068815 0.054300 0.122138 0.103 Uiso 1 1 calc R . . . .
B1 B 0.4491(3) 0.6103(9) 0.2801(2) 0.0495(18) Uani 1 1 d . U . . .
B2 B 0.2803(3) 0.4144(9) 0.2080(2) 0.0475(17) Uani 1 1 d . U . . .
Fe2 Fe 0.42178(4) 0.22659(13) 0.44628(3) 0.0537(4) Uani 1 1 d . U . . .
O7 O 0.4978(2) 0.3220(7) 0.42022(14) 0.0705(16) Uani 1 1 d . U . . .
O8 O 0.3687(2) -0.0074(6) 0.42560(13) 0.0664(15) Uani 1 1 d . U . . .
O9 O 0.5099(2) 0.2914(6) 0.47305(13) 0.0649(15) Uani 1 1 d . U . . .
O10 O 0.3575(2) 0.0740(7) 0.47475(14) 0.0727(16) Uani 1 1 d . U . . .
O11 O 0.4678(2) 0.4853(6) 0.45219(19) 0.084(2) Uani 1 1 d . U . . .
O12 O 0.3271(2) 0.2015(7) 0.43096(17) 0.0759(18) Uani 1 1 d . U . . .
N7 N 0.4632(2) 0.2322(8) 0.41853(16) 0.0627(16) Uani 1 1 d . U . . .
N8 N 0.4053(2) 0.0698(8) 0.42302(14) 0.0618(17) Uani 1 1 d D U . . .
N9 N 0.4708(3) 0.2237(7) 0.47559(16) 0.0609(16) Uani 1 1 d . U . . .
N10 N 0.3982(3) 0.1340(7) 0.47702(16) 0.0635(17) Uani 1 1 d . U . . .
N11 N 0.4279(3) 0.4186(8) 0.4476(2) 0.079(2) Uani 1 1 d D U . . .
N12 N 0.3632(3) 0.2870(7) 0.4352(2) 0.075(2) Uani 1 1 d D U . . .
C35 C 0.4609(3) 0.1397(11) 0.39828(19) 0.064(2) Uani 1 1 d . U . . .
C36 C 0.4252(3) 0.0486(11) 0.39970(16) 0.065(2) Uani 1 1 d D U . . .
C37 C 0.4123(3) -0.0583(13) 0.3770(2) 0.077(3) Uani 1 1 d . U . . .
H37A H 0.379962 -0.056533 0.371308 0.093 Uiso 1 1 calc R . . . .
H37B H 0.420564 -0.149327 0.385194 0.093 Uiso 1 1 calc R . . . .
C38 C 0.4361(5) -0.031(2) 0.3500(3) 0.128(6) Uani 1 1 d . U . . .
H38A H 0.434765 -0.115136 0.337991 0.154 Uiso 1 1 calc R . . . .
H38B H 0.419936 0.040748 0.338079 0.154 Uiso 1 1 calc R . . . .
C39 C 0.4820(4) 0.0095(15) 0.3567(2) 0.096(4) Uani 1 1 d . U . . .
H39A H 0.493766 0.026588 0.337876 0.116 Uiso 1 1 calc R . . . .
H39B H 0.498775 -0.068108 0.366240 0.116 Uiso 1 1 calc R . . . .
C40 C 0.4914(3) 0.1302(15) 0.37536(19) 0.085(3) Uani 1 1 d . U . . .
H40A H 0.488308 0.213036 0.363027 0.102 Uiso 1 1 calc R . . . .
H40B H 0.522292 0.125837 0.384976 0.102 Uiso 1 1 calc R . . . .
C41 C 0.4667(3) 0.1730(8) 0.50111(19) 0.0605(18) Uani 1 1 d . U . . .
C42 C 0.4236(4) 0.1111(9) 0.5015(2) 0.066(2) Uani 1 1 d . U . . .
C43 C 0.4113(4) 0.0332(10) 0.5272(2) 0.072(2) Uani 1 1 d . U . . .
H43A H 0.400283 -0.057876 0.520663 0.086 Uiso 1 1 calc R . . . .
H43B H 0.387059 0.081364 0.535401 0.086 Uiso 1 1 calc R . . . .
C44 C 0.4503(4) 0.0170(11) 0.5511(2) 0.079(3) Uani 1 1 d . U . . .
H44A H 0.439160 -0.006072 0.569801 0.094 Uiso 1 1 calc R . . . .
H44B H 0.468937 -0.059615 0.545945 0.094 Uiso 1 1 calc R . . . .
C45 C 0.4785(4) 0.1437(11) 0.5555(2) 0.075(2) Uani 1 1 d . U . . .
H45A H 0.502195 0.129007 0.571986 0.090 Uiso 1 1 calc R . . . .
H45B H 0.460026 0.220580 0.560730 0.090 Uiso 1 1 calc R . . . .
C46 C 0.4990(3) 0.1797(10) 0.52819(19) 0.065(2) Uani 1 1 d . U . . .
H46A H 0.511386 0.272795 0.530307 0.078 Uiso 1 1 calc R . . . .
H46B H 0.523671 0.116220 0.526238 0.078 Uiso 1 1 calc R . . . .
C47A C 0.3932(4) 0.4893(12) 0.4344(4) 0.063(4) Uani 0.576(12) 1 d D U P B 1
C47B C 0.3951(5) 0.5046(13) 0.4510(5) 0.056(5) Uani 0.424(12) 1 d D U P B 2
C48A C 0.3519(4) 0.4143(12) 0.4278(4) 0.067(4) Uani 0.576(12) 1 d D U P B 1
C48B C 0.3569(5) 0.4143(12) 0.4444(5) 0.056(5) Uani 0.424(12) 1 d D U P B 2
C49A C 0.3069(4) 0.4699(14) 0.4165(5) 0.072(4) Uani 0.576(12) 1 d D U P B 1
H49A H 0.284654 0.436302 0.428692 0.086 Uiso 0.576(12) 1 calc R . P B 1
H49B H 0.298162 0.439957 0.396070 0.086 Uiso 0.576(12) 1 calc R . P B 1
C49B C 0.3125(5) 0.4816(16) 0.4443(7) 0.071(7) Uani 0.424(12) 1 d D U P B 2
H49C H 0.299262 0.450151 0.461667 0.085 Uiso 0.424(12) 1 calc R . P B 2
H49D H 0.292875 0.451022 0.426672 0.085 Uiso 0.424(12) 1 calc R . P B 2
C50A C 0.3094(6) 0.6233(14) 0.4179(6) 0.091(7) Uani 0.576(12) 1 d D U P B 1
H50A H 0.283245 0.661970 0.405829 0.109 Uiso 0.576(12) 1 calc R . P B 1
H50B H 0.308554 0.652833 0.438420 0.109 Uiso 0.576(12) 1 calc R . P B 1
C50B C 0.3135(6) 0.6356(16) 0.4444(5) 0.063(5) Uani 0.424(12) 1 d D U P B 2
H50C H 0.315855 0.668820 0.424398 0.076 Uiso 0.424(12) 1 calc R . P B 2
H50D H 0.285395 0.670316 0.450288 0.076 Uiso 0.424(12) 1 calc R . P B 2
C51A C 0.3507(4) 0.6789(17) 0.4073(4) 0.075(5) Uani 0.576(12) 1 d D U P B 1
H51A H 0.348734 0.779373 0.406208 0.091 Uiso 0.576(12) 1 calc R . P B 1
H51B H 0.352808 0.644081 0.387343 0.091 Uiso 0.576(12) 1 calc R . P B 1
C51B C 0.3517(5) 0.691(2) 0.4652(5) 0.071(6) Uani 0.424(12) 1 d D U P B 2
H51C H 0.350538 0.652094 0.484997 0.086 Uiso 0.424(12) 1 calc R . P B 2
H51D H 0.348775 0.790816 0.466640 0.086 Uiso 0.424(12) 1 calc R . P B 2
C52A C 0.3919(5) 0.6392(12) 0.4273(4) 0.066(4) Uani 0.576(12) 1 d D U P B 1
H52A H 0.418169 0.663213 0.417771 0.079 Uiso 0.576(12) 1 calc R . P B 1
H52B H 0.393207 0.691941 0.445720 0.079 Uiso 0.576(12) 1 calc R . P B 1
C52B C 0.3958(5) 0.6569(14) 0.4553(5) 0.067(6) Uani 0.424(12) 1 d D U P B 2
H52C H 0.399336 0.704165 0.436755 0.080 Uiso 0.424(12) 1 calc R . P B 2
H52D H 0.420402 0.683860 0.470371 0.080 Uiso 0.424(12) 1 calc R . P B 2
C53 C 0.5495(3) 0.4763(10) 0.4495(2) 0.071(2) Uani 1 1 d . U . . .
C54 C 0.5673(4) 0.5092(11) 0.4241(3) 0.084(3) Uani 1 1 d . U . . .
H54 H 0.551635 0.482916 0.405833 0.101 Uiso 1 1 calc R . . . .
C55 C 0.6064(5) 0.5779(13) 0.4242(4) 0.102(3) Uani 1 1 d . U . . .
H55 H 0.617438 0.597969 0.406309 0.123 Uiso 1 1 calc R . . . .
C56 C 0.6294(4) 0.6172(11) 0.4503(3) 0.092(3) Uani 1 1 d . U . . .
C57 C 0.6129(4) 0.5875(11) 0.4776(3) 0.089(3) Uani 1 1 d . U . . .
H57 H 0.628573 0.615025 0.495772 0.107 Uiso 1 1 calc R . . . .
C58 C 0.5735(4) 0.5174(10) 0.4763(3) 0.077(2) Uani 1 1 d . U . . .
H58 H 0.562090 0.496168 0.494018 0.092 Uiso 1 1 calc R . . . .
C59 C 0.6723(5) 0.6862(15) 0.4521(5) 0.133(6) Uani 1 1 d . U . . .
C60 C 0.7063(6) 0.745(2) 0.4521(5) 0.165(8) Uani 1 1 d . U . . .
H60 H 0.733524 0.792043 0.452126 0.198 Uiso 1 1 calc R . . . .
C61 C 0.2905(2) -0.0166(8) 0.44051(15) 0.0729(17) Uani 1 1 d D U . . .
C66A C 0.2700(3) -0.0572(11) 0.41318(13) 0.073(2) Uani 0.681(12) 1 d G U P C 1
H66A H 0.284765 -0.046294 0.396341 0.088 Uiso 0.681(12) 1 calc R . P C 1
C65A C 0.2279(3) -0.1138(11) 0.41047(12) 0.075(2) Uani 0.681(12) 1 d DG U P C 1
H65A H 0.213930 -0.141543 0.391790 0.090 Uiso 0.681(12) 1 calc R . P C 1
C64 C 0.2063(2) -0.1298(8) 0.43510(15) 0.0809(17) Uani 1 1 d DG U . C .
C63A C 0.2268(3) -0.0892(11) 0.46244(13) 0.082(2) Uani 0.681(12) 1 d DG U P C 1
H63A H 0.212035 -0.100086 0.479271 0.099 Uiso 0.681(12) 1 calc R . P C 1
C62A C 0.2689(3) -0.0326(11) 0.46514(13) 0.080(2) Uani 0.681(12) 1 d G U P C 1
H62A H 0.282870 -0.004836 0.483822 0.096 Uiso 0.681(12) 1 calc R . P C 1
C62B C 0.2851(6) -0.0958(17) 0.4649(3) 0.078(2) Uani 0.319(12) 1 d D U P C 2
H62B H 0.305281 -0.114240 0.481876 0.093 Uiso 0.319(12) 1 calc R . P C 2
C63B C 0.2419(5) -0.1403(19) 0.4573(4) 0.080(2) Uani 0.319(12) 1 d D U P C 2
H63B H 0.233817 -0.197310 0.472437 0.096 Uiso 0.319(12) 1 calc R . P C 2
C65B C 0.2156(7) -0.0492(18) 0.4120(3) 0.078(2) Uani 0.319(12) 1 d D U P C 2
H65B H 0.195337 -0.031412 0.395039 0.093 Uiso 0.319(12) 1 calc R . P C 2
C66B C 0.2583(6) 0.003(2) 0.4167(4) 0.075(2) Uani 0.319(12) 1 d D U P C 2
H66B H 0.266634 0.058936 0.401584 0.090 Uiso 0.319(12) 1 calc R . P C 2
C67A C 0.1604(5) -0.1822(17) 0.4298(4) 0.082(2) Uani 0.681(12) 1 d D U P C 1
C67B C 0.1676(6) -0.2107(19) 0.4422(6) 0.083(3) Uani 0.319(12) 1 d D U P C 2
C68A C 0.1247(5) -0.2206(18) 0.4292(4) 0.089(3) Uani 0.681(12) 1 d D U P C 1
H68A H 0.095176 -0.252319 0.428687 0.107 Uiso 0.681(12) 1 calc R . P C 1
C68B C 0.1323(6) -0.258(2) 0.4400(6) 0.085(4) Uani 0.319(12) 1 d D U P C 2
H68B H 0.103548 -0.297174 0.438171 0.102 Uiso 0.319(12) 1 calc R . P C 2
B3 B 0.5054(4) 0.3910(11) 0.4487(3) 0.065(2) Uani 1 1 d . U . . .
B4 B 0.3370(4) 0.0639(10) 0.4428(2) 0.060(2) 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
Fe1 N1 1.892(7) . ?
Fe1 N2 1.912(7) . ?
Fe1 N3 1.900(6) . ?
Fe1 N4 1.906(7) . ?
Fe1 N5 1.886(7) . ?
Fe1 N6 1.891(6) . ?
O1 N1 1.380(10) . ?
O1 B1 1.470(12) . ?
O2 N2 1.370(9) . ?
O2 B2 1.472(10) . ?
O3 N3 1.356(9) . ?
O3 B1 1.485(11) . ?
O4 N4 1.374(10) . ?
O4 B2 1.470(10) . ?
O5 N5 1.371(9) . ?
O5 B1 1.467(10) . ?
O6 N6 1.389(9) . ?
O6 B2 1.459(11) . ?
N1 C1 1.310(8) . ?
N2 C2 1.300(10) . ?
N3 C7 1.311(7) . ?
N4 C12 1.313(7) . ?
N5 C13 1.316(10) . ?
N6 C14 1.302(8) . ?
C1 C2 1.439(12) . ?
C1 C6 1.491(11) . ?
C2 C3 1.473(12) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.561(12) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.421(18) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.537(14) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.499(10) . ?
C7 C12 1.398(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.479(13) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.412(16) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.524(14) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.493(11) . ?
C13 C14 1.427(12) . ?
C13 C18 1.479(13) . ?
C14 C15 1.489(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C15 C16A 1.553(12) . ?
C15 C16B 1.559(12) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.464(19) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C16B C17B 1.46(2) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18 1.563(11) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C17B C18 1.558(12) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C19 C20 1.381(13) . ?
C19 C24 1.399(11) . ?
C19 B1 1.587(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(14) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(14) . ?
C22 C23 1.412(14) . ?
C22 C25 1.450(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.176(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.367(13) . ?
C27 C32 1.398(11) . ?
C27 B2 1.592(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.412(13) . ?
C29 H29 0.9500 . ?
C29 C30 1.344(13) . ?
C30 C31 1.394(12) . ?
C30 C33 1.425(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.369(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.181(14) . ?
C34 H34 0.9500 . ?
Fe2 N7 1.907(7) . ?
Fe2 N8 1.907(8) . ?
Fe2 N9 1.884(8) . ?
Fe2 N10 1.898(7) . ?
Fe2 N11 1.897(8) . ?
Fe2 N12 1.892(8) . ?
O7 N7 1.370(10) . ?
O7 B3 1.466(14) . ?
O8 N8 1.367(10) . ?
O8 B4 1.499(11) . ?
O9 N9 1.382(10) . ?
O9 B3 1.482(12) . ?
O10 N10 1.366(10) . ?
O10 B4 1.526(13) . ?
O11 N11 1.375(11) . ?
O11 B3 1.499(12) . ?
O12 N12 1.377(10) . ?
O12 B4 1.474(12) . ?
N7 C35 1.297(12) . ?
N8 C36 1.316(7) . ?
N9 C41 1.296(11) . ?
N10 C42 1.305(13) . ?
N11 C47A 1.344(11) . ?
N11 C47B 1.335(11) . ?
N12 C48A 1.331(11) . ?
N12 C48B 1.341(11) . ?
C35 C36 1.417(14) . ?
C35 C40 1.496(11) . ?
C36 C37 1.496(14) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.539(15) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.452(18) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.471(18) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.452(14) . ?
C41 C46 1.489(14) . ?
C42 C43 1.495(13) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.524(15) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.510(16) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.515(13) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47A C48A 1.460(17) . ?
C47A C52A 1.509(9) . ?
C47B C48B 1.465(17) . ?
C47B C52B 1.509(10) . ?
C48A C49A 1.506(10) . ?
C48B C49B 1.509(10) . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C49A C50A 1.510(10) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C49B C50B 1.513(10) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C50A C51A 1.510(10) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C50B C51B 1.512(10) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C51A C52A 1.510(10) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C51B C52B 1.513(10) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C53 C54 1.387(14) . ?
C53 C58 1.407(16) . ?
C53 B3 1.582(15) . ?
C54 H54 0.9500 . ?
C54 C55 1.370(17) . ?
C55 H55 0.9500 . ?
C55 C56 1.36(2) . ?
C56 C57 1.441(17) . ?
C56 C59 1.467(18) . ?
C57 H57 0.9500 . ?
C57 C58 1.381(15) . ?
C58 H58 0.9500 . ?
C59 C60 1.19(2) . ?
C60 H60 0.9500 . ?
C61 C66A 1.3900 . ?
C61 C62A 1.3900 . ?
C61 C62B 1.391(5) . ?
C61 C66B 1.386(5) . ?
C61 B4 1.616(12) . ?
C66A H66A 0.9500 . ?
C66A C65A 1.3900 . ?
C65A H65A 0.9500 . ?
C65A C64 1.3900 . ?
C64 C63A 1.3900 . ?
C64 C63B 1.398(5) . ?
C64 C65B 1.382(5) . ?
C64 C67A 1.484(14) . ?
C64 C67B 1.495(15) . ?
C63A H63A 0.9500 . ?
C63A C62A 1.3900 . ?
C62A H62A 0.9500 . ?
C62B H62B 0.9500 . ?
C62B C63B 1.390(5) . ?
C63B H63B 0.9500 . ?
C65B H65B 0.9500 . ?
C65B C66B 1.390(5) . ?
C66B H66B 0.9500 . ?
C67A C68A 1.150(18) . ?
C67B C68B 1.167(19) . ?
C68A H68A 0.9500 . ?
C68B H68B 0.9500 . ?

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 Fe1 N2 77.4(3) . . ?
N1 Fe1 N3 85.4(3) . . ?
N1 Fe1 N4 130.1(4) . . ?
N3 Fe1 N2 137.5(3) . . ?
N3 Fe1 N4 77.3(3) . . ?
N4 Fe1 N2 84.7(4) . . ?
N5 Fe1 N1 85.7(4) . . ?
N5 Fe1 N2 131.0(4) . . ?
N5 Fe1 N3 85.1(3) . . ?
N5 Fe1 N4 137.4(4) . . ?
N5 Fe1 N6 77.2(3) . . ?
N6 Fe1 N1 138.9(4) . . ?
N6 Fe1 N2 86.1(3) . . ?
N6 Fe1 N3 129.0(4) . . ?
N6 Fe1 N4 84.5(4) . . ?
N1 O1 B1 112.4(6) . . ?
N2 O2 B2 113.2(6) . . ?
N3 O3 B1 113.3(6) . . ?
N4 O4 B2 112.8(7) . . ?
N5 O5 B1 114.3(6) . . ?
N6 O6 B2 113.1(6) . . ?
O1 N1 Fe1 124.9(5) . . ?
C1 N1 Fe1 120.2(6) . . ?
C1 N1 O1 114.9(7) . . ?
O2 N2 Fe1 124.4(5) . . ?
C2 N2 Fe1 120.2(6) . . ?
C2 N2 O2 115.4(7) . . ?
O3 N3 Fe1 124.7(4) . . ?
C7 N3 Fe1 119.6(5) . . ?
C7 N3 O3 115.7(6) . . ?
O4 N4 Fe1 124.6(5) . . ?
C12 N4 Fe1 119.2(6) . . ?
C12 N4 O4 116.1(7) . . ?
O5 N5 Fe1 123.8(5) . . ?
C13 N5 Fe1 120.9(6) . . ?
C13 N5 O5 115.0(7) . . ?
O6 N6 Fe1 124.4(5) . . ?
C14 N6 Fe1 120.2(6) . . ?
C14 N6 O6 115.4(6) . . ?
N1 C1 C2 111.3(7) . . ?
N1 C1 C6 125.9(8) . . ?
C2 C1 C6 122.7(7) . . ?
N2 C2 C1 110.9(7) . . ?
N2 C2 C3 125.9(8) . . ?
C1 C2 C3 123.2(7) . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
C2 C3 C4 109.4(8) . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
C3 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 C3 114.5(10) . . ?
C5 C4 H4A 108.6 . . ?
C5 C4 H4B 108.6 . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
C4 C5 C6 113.5(10) . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C1 C6 C5 110.5(7) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N3 C7 C8 125.0(7) . . ?
N3 C7 C12 112.0(6) . . ?
C12 C7 C8 122.9(6) . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 C7 111.4(7) . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C8 C9 H9A 107.7 . . ?
C8 C9 H9B 107.7 . . ?
H9A C9 H9B 107.1 . . ?
C10 C9 C8 118.6(9) . . ?
C10 C9 H9A 107.7 . . ?
C10 C9 H9B 107.7 . . ?
C9 C10 H10A 108.1 . . ?
C9 C10 H10B 108.1 . . ?
C9 C10 C11 116.8(10) . . ?
H10A C10 H10B 107.3 . . ?
C11 C10 H10A 108.1 . . ?
C11 C10 H10B 108.1 . . ?
C10 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 C10 109.4(7) . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
N4 C12 C7 111.8(7) . . ?
N4 C12 C11 124.7(7) . . ?
C7 C12 C11 123.5(6) . . ?
N5 C13 C14 109.8(7) . . ?
N5 C13 C18 126.6(8) . . ?
C14 C13 C18 123.5(7) . . ?
N6 C14 C13 111.8(7) . . ?
N6 C14 C15 125.5(7) . . ?
C13 C14 C15 122.6(7) . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C14 C15 H15C 110.5 . . ?
C14 C15 H15D 110.5 . . ?
C14 C15 C16A 111.1(9) . . ?
C14 C15 C16B 106.3(13) . . ?
H15A C15 H15B 108.0 . . ?
H15C C15 H15D 108.7 . . ?
C16A C15 H15A 109.4 . . ?
C16A C15 H15B 109.4 . . ?
C16B C15 H15C 110.5 . . ?
C16B C15 H15D 110.5 . . ?
C15 C16A H16A 109.0 . . ?
C15 C16A H16B 109.0 . . ?
H16A C16A H16B 107.8 . . ?
C17A C16A C15 113.0(13) . . ?
C17A C16A H16A 109.0 . . ?
C17A C16A H16B 109.0 . . ?
C15 C16B H16C 108.8 . . ?
C15 C16B H16D 108.8 . . ?
H16C C16B H16D 107.7 . . ?
C17B C16B C15 114(2) . . ?
C17B C16B H16C 108.8 . . ?
C17B C16B H16D 108.8 . . ?
C16A C17A H17A 109.4 . . ?
C16A C17A H17B 109.4 . . ?
C16A C17A C18 111.4(14) . . ?
H17A C17A H17B 108.0 . . ?
C18 C17A H17A 109.4 . . ?
C18 C17A H17B 109.4 . . ?
C16B C17B H17C 110.5 . . ?
C16B C17B H17D 110.5 . . ?
C16B C17B C18 106.4(18) . . ?
H17C C17B H17D 108.6 . . ?
C18 C17B H17C 110.5 . . ?
C18 C17B H17D 110.5 . . ?
C13 C18 C17A 109.6(9) . . ?
C13 C18 C17B 111.3(13) . . ?
C13 C18 H18A 109.7 . . ?
C13 C18 H18B 109.7 . . ?
C13 C18 H18C 109.4 . . ?
C13 C18 H18D 109.4 . . ?
C17A C18 H18A 109.7 . . ?
C17A C18 H18B 109.7 . . ?
C17B C18 H18C 109.4 . . ?
C17B C18 H18D 109.4 . . ?
H18A C18 H18B 108.2 . . ?
H18C C18 H18D 108.0 . . ?
C20 C19 C24 116.0(8) . . ?
C20 C19 B1 119.5(7) . . ?
C24 C19 B1 124.2(8) . . ?
C19 C20 H20 118.1 . . ?
C19 C20 C21 123.8(9) . . ?
C21 C20 H20 118.1 . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.0(10) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 C23 119.1(9) . . ?
C21 C22 C25 119.4(10) . . ?
C23 C22 C25 121.3(9) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(8) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 119.0 . . ?
C23 C24 C19 122.1(9) . . ?
C23 C24 H24 119.0 . . ?
C26 C25 C22 175.0(13) . . ?
C25 C26 H26 180.0 . . ?
C28 C27 C32 116.6(8) . . ?
C28 C27 B2 123.5(7) . . ?
C32 C27 B2 119.8(7) . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.5(9) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 118.9 . . ?
C30 C29 C28 122.1(9) . . ?
C30 C29 H29 118.9 . . ?
C29 C30 C31 118.1(8) . . ?
C29 C30 C33 123.8(8) . . ?
C31 C30 C33 118.1(8) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.8(7) . . ?
C32 C31 H31 120.1 . . ?
C27 C32 H32 118.6 . . ?
C31 C32 C27 122.8(8) . . ?
C31 C32 H32 118.6 . . ?
C34 C33 C30 179.2(13) . . ?
C33 C34 H34 180.0 . . ?
O1 B1 O3 109.7(8) . . ?
O1 B1 C19 112.0(7) . . ?
O3 B1 C19 109.9(7) . . ?
O5 B1 O1 110.9(8) . . ?
O5 B1 O3 107.6(7) . . ?
O5 B1 C19 106.6(7) . . ?
O2 B2 C27 111.5(7) . . ?
O4 B2 O2 107.7(7) . . ?
O4 B2 C27 106.8(7) . . ?
O6 B2 O2 111.5(8) . . ?
O6 B2 O4 110.7(8) . . ?
O6 B2 C27 108.6(6) . . ?
N8 Fe2 N7 78.4(3) . . ?
N9 Fe2 N7 86.9(3) . . ?
N9 Fe2 N8 121.3(3) . . ?
N9 Fe2 N10 78.5(3) . . ?
N9 Fe2 N11 85.7(4) . . ?
N9 Fe2 N12 146.7(4) . . ?
N10 Fe2 N7 149.1(3) . . ?
N10 Fe2 N8 86.1(3) . . ?
N11 Fe2 N7 85.5(3) . . ?
N11 Fe2 N8 147.1(4) . . ?
N11 Fe2 N10 119.9(3) . . ?
N12 Fe2 N7 119.6(3) . . ?
N12 Fe2 N8 85.9(4) . . ?
N12 Fe2 N10 85.2(4) . . ?
N12 Fe2 N11 77.5(4) . . ?
N7 O7 B3 112.5(6) . . ?
N8 O8 B4 112.0(7) . . ?
N9 O9 B3 112.6(7) . . ?
N10 O10 B4 111.1(6) . . ?
N11 O11 B3 111.3(7) . . ?
N12 O12 B4 112.6(7) . . ?
O7 N7 Fe2 123.4(6) . . ?
C35 N7 Fe2 118.7(7) . . ?
C35 N7 O7 117.6(7) . . ?
O8 N8 Fe2 124.1(5) . . ?
C36 N8 Fe2 118.0(7) . . ?
C36 N8 O8 116.7(8) . . ?
O9 N9 Fe2 123.2(5) . . ?
C41 N9 Fe2 119.6(7) . . ?
C41 N9 O9 116.5(8) . . ?
O10 N10 Fe2 125.2(6) . . ?
C42 N10 Fe2 119.2(7) . . ?
C42 N10 O10 115.2(7) . . ?
O11 N11 Fe2 124.1(5) . . ?
C47A N11 Fe2 115.5(8) . . ?
C47A N11 O11 117.0(8) . . ?
C47B N11 Fe2 124.1(8) . . ?
C47B N11 O11 110.1(9) . . ?
O12 N12 Fe2 123.9(5) . . ?
C48A N12 Fe2 124.7(8) . . ?
C48A N12 O12 111.1(9) . . ?
C48B N12 Fe2 112.0(9) . . ?
C48B N12 O12 118.1(9) . . ?
N7 C35 C36 112.5(7) . . ?
N7 C35 C40 124.6(10) . . ?
C36 C35 C40 122.9(9) . . ?
N8 C36 C35 112.0(9) . . ?
N8 C36 C37 124.9(9) . . ?
C35 C36 C37 123.1(7) . . ?
C36 C37 H37A 109.8 . . ?
C36 C37 H37B 109.8 . . ?
C36 C37 C38 109.4(10) . . ?
H37A C37 H37B 108.2 . . ?
C38 C37 H37A 109.8 . . ?
C38 C37 H37B 109.8 . . ?
C37 C38 H38A 108.6 . . ?
C37 C38 H38B 108.6 . . ?
H38A C38 H38B 107.5 . . ?
C39 C38 C37 114.8(11) . . ?
C39 C38 H38A 108.6 . . ?
C39 C38 H38B 108.6 . . ?
C38 C39 H39A 108.0 . . ?
C38 C39 H39B 108.0 . . ?
C38 C39 C40 117.1(11) . . ?
H39A C39 H39B 107.3 . . ?
C40 C39 H39A 108.0 . . ?
C40 C39 H39B 108.0 . . ?
C35 C40 H40A 109.3 . . ?
C35 C40 H40B 109.3 . . ?
C39 C40 C35 111.8(10) . . ?
C39 C40 H40A 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 107.9 . . ?
N9 C41 C42 111.5(9) . . ?
N9 C41 C46 127.7(9) . . ?
C42 C41 C46 120.8(8) . . ?
N10 C42 C41 110.8(8) . . ?
N10 C42 C43 126.2(9) . . ?
C41 C42 C43 123.0(9) . . ?
C42 C43 H43A 109.3 . . ?
C42 C43 H43B 109.3 . . ?
C42 C43 C44 111.8(9) . . ?
H43A C43 H43B 107.9 . . ?
C44 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
C43 C44 H44A 109.0 . . ?
C43 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
C45 C44 C43 112.9(8) . . ?
C45 C44 H44A 109.0 . . ?
C45 C44 H44B 109.0 . . ?
C44 C45 H45A 109.3 . . ?
C44 C45 H45B 109.3 . . ?
C44 C45 C46 111.7(9) . . ?
H45A C45 H45B 107.9 . . ?
C46 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
C41 C46 C45 112.6(9) . . ?
C41 C46 H46A 109.1 . . ?
C41 C46 H46B 109.1 . . ?
C45 C46 H46A 109.1 . . ?
C45 C46 H46B 109.1 . . ?
H46A C46 H46B 107.8 . . ?
N11 C47A C48A 116.4(9) . . ?
N11 C47A C52A 127.0(11) . . ?
C48A C47A C52A 116.6(9) . . ?
N11 C47B C48B 100.4(10) . . ?
N11 C47B C52B 130.0(13) . . ?
C48B C47B C52B 128.8(11) . . ?
N12 C48A C47A 103.4(9) . . ?
N12 C48A C49A 128.6(12) . . ?
C47A C48A C49A 127.9(10) . . ?
N12 C48B C47B 119.4(11) . . ?
N12 C48B C49B 124.8(13) . . ?
C47B C48B C49B 115.1(10) . . ?
C48A C49A H49A 110.1 . . ?
C48A C49A H49B 110.1 . . ?
C48A C49A C50A 108.0(12) . . ?
H49A C49A H49B 108.4 . . ?
C50A C49A H49A 110.1 . . ?
C50A C49A H49B 110.1 . . ?
C48B C49B H49C 108.5 . . ?
C48B C49B H49D 108.5 . . ?
C48B C49B C50B 114.9(14) . . ?
H49C C49B H49D 107.5 . . ?
C50B C49B H49C 108.5 . . ?
C50B C49B H49D 108.5 . . ?
C49A C50A H50A 109.0 . . ?
C49A C50A H50B 109.0 . . ?
H50A C50A H50B 107.8 . . ?
C51A C50A C49A 112.8(13) . . ?
C51A C50A H50A 109.0 . . ?
C51A C50A H50B 109.0 . . ?
C49B C50B H50C 109.2 . . ?
C49B C50B H50D 109.2 . . ?
H50C C50B H50D 107.9 . . ?
C51B C50B C49B 112.1(17) . . ?
C51B C50B H50C 109.2 . . ?
C51B C50B H50D 109.2 . . ?
C50A C51A H51A 109.2 . . ?
C50A C51A H51B 109.2 . . ?
C50A C51A C52A 111.9(15) . . ?
H51A C51A H51B 107.9 . . ?
C52A C51A H51A 109.2 . . ?
C52A C51A H51B 109.2 . . ?
C50B C51B H51C 109.2 . . ?
C50B C51B H51D 109.2 . . ?
C50B C51B C52B 112.0(16) . . ?
H51C C51B H51D 107.9 . . ?
C52B C51B H51C 109.2 . . ?
C52B C51B H51D 109.2 . . ?
C47A C52A C51A 112.5(12) . . ?
C47A C52A H52A 109.1 . . ?
C47A C52A H52B 109.1 . . ?
C51A C52A H52A 109.1 . . ?
C51A C52A H52B 109.1 . . ?
H52A C52A H52B 107.8 . . ?
C47B C52B C51B 104.9(13) . . ?
C47B C52B H52C 110.8 . . ?
C47B C52B H52D 110.8 . . ?
C51B C52B H52C 110.8 . . ?
C51B C52B H52D 110.8 . . ?
H52C C52B H52D 108.8 . . ?
C54 C53 C58 117.0(10) . . ?
C54 C53 B3 121.6(11) . . ?
C58 C53 B3 121.3(9) . . ?
C53 C54 H54 118.5 . . ?
C55 C54 C53 123.0(14) . . ?
C55 C54 H54 118.5 . . ?
C54 C55 H55 120.3 . . ?
C56 C55 C54 119.5(12) . . ?
C56 C55 H55 120.3 . . ?
C55 C56 C57 120.7(11) . . ?
C55 C56 C59 122.5(14) . . ?
C57 C56 C59 116.7(15) . . ?
C56 C57 H57 121.3 . . ?
C58 C57 C56 117.5(13) . . ?
C58 C57 H57 121.3 . . ?
C53 C58 H58 118.9 . . ?
C57 C58 C53 122.3(11) . . ?
C57 C58 H58 118.9 . . ?
C60 C59 C56 176(2) . . ?
C59 C60 H60 180.0 . . ?
C66A C61 C62A 120.0 . . ?
C66A C61 B4 119.3(5) . . ?
C62A C61 B4 120.3(5) . . ?
C62B C61 B4 114.4(9) . . ?
C66B C61 C62B 124.6(14) . . ?
C66B C61 B4 120.8(12) . . ?
C61 C66A H66A 120.0 . . ?
C61 C66A C65A 120.0 . . ?
C65A C66A H66A 120.0 . . ?
C66A C65A H65A 120.0 . . ?
C64 C65A C66A 120.0 . . ?
C64 C65A H65A 120.0 . . ?
C65A C64 C63A 120.0 . . ?
C65A C64 C67A 116.2(8) . . ?
C63A C64 C67A 123.7(8) . . ?
C63B C64 C67B 111.3(15) . . ?
C65B C64 C63B 112.8(15) . . ?
C65B C64 C67B 135.9(15) . . ?
C64 C63A H63A 120.0 . . ?
C62A C63A C64 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C61 C62A H62A 120.0 . . ?
C63A C62A C61 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C61 C62B H62B 129.8 . . ?
C63B C62B C61 100.3(17) . . ?
C63B C62B H62B 129.8 . . ?
C64 C63B H63B 109.2 . . ?
C62B C63B C64 142(2) . . ?
C62B C63B H63B 109.2 . . ?
C64 C65B H65B 124.2 . . ?
C64 C65B C66B 112(2) . . ?
C66B C65B H65B 124.2 . . ?
C61 C66B C65B 129(2) . . ?
C61 C66B H66B 115.5 . . ?
C65B C66B H66B 115.5 . . ?
C68A C67A C64 172.0(17) . . ?
C68B C67B C64 160(3) . . ?
C67A C68A H68A 180.0 . . ?
C67B C68B H68B 180.0 . . ?
O7 B3 O9 111.1(8) . . ?
O7 B3 O11 110.2(9) . . ?
O7 B3 C53 107.8(8) . . ?
O9 B3 O11 109.0(7) . . ?
O9 B3 C53 109.5(9) . . ?
O11 B3 C53 109.3(8) . . ?
O8 B4 O10 109.0(8) . . ?
O8 B4 C61 110.9(7) . . ?
O10 B4 C61 110.1(7) . . ?
O12 B4 O8 110.4(7) . . ?
O12 B4 O10 109.7(8) . . ?
O12 B4 C61 106.8(8) . . ?

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
Fe1 N1 C1 C2 -2.9(11) . . . . ?
Fe1 N1 C1 C6 179.6(8) . . . . ?
Fe1 N2 C2 C1 -0.5(10) . . . . ?
Fe1 N2 C2 C3 176.7(7) . . . . ?
Fe1 N3 C7 C8 -176.8(6) . . . . ?
Fe1 N3 C7 C12 -0.3(10) . . . . ?
Fe1 N4 C12 C7 -5.3(11) . . . . ?
Fe1 N4 C12 C11 174.3(8) . . . . ?
Fe1 N5 C13 C14 -4.2(11) . . . . ?
Fe1 N5 C13 C18 172.2(8) . . . . ?
Fe1 N6 C14 C13 -0.2(11) . . . . ?
Fe1 N6 C14 C15 -175.5(7) . . . . ?
O1 N1 C1 C2 178.8(8) . . . . ?
O1 N1 C1 C6 1.3(15) . . . . ?
O2 N2 C2 C1 -179.0(8) . . . . ?
O2 N2 C2 C3 -1.8(13) . . . . ?
O3 N3 C7 C8 2.4(13) . . . . ?
O3 N3 C7 C12 179.0(8) . . . . ?
O4 N4 C12 C7 178.5(9) . . . . ?
O4 N4 C12 C11 -2.0(15) . . . . ?
O5 N5 C13 C14 -178.9(8) . . . . ?
O5 N5 C13 C18 -2.5(14) . . . . ?
O6 N6 C14 C13 -178.9(8) . . . . ?
O6 N6 C14 C15 5.9(14) . . . . ?
N1 Fe1 N3 O3 46.0(8) . . . . ?
N1 Fe1 N3 C7 -134.8(7) . . . . ?
N1 Fe1 N5 O5 -40.2(8) . . . . ?
N1 Fe1 N5 C13 145.7(8) . . . . ?
N1 Fe1 N6 O6 109.2(8) . . . . ?
N1 Fe1 N6 C14 -69.3(9) . . . . ?
N1 O1 B1 O3 63.5(10) . . . . ?
N1 O1 B1 O5 -55.3(11) . . . . ?
N1 O1 B1 C19 -174.2(8) . . . . ?
N1 C1 C2 N2 2.0(11) . . . . ?
N1 C1 C2 C3 -175.3(9) . . . . ?
N1 C1 C6 C5 -171.3(10) . . . . ?
N2 Fe1 N1 O1 -179.8(10) . . . . ?
N2 Fe1 N1 C1 2.1(8) . . . . ?
N2 Fe1 N3 O3 111.6(8) . . . . ?
N2 Fe1 N3 C7 -69.2(8) . . . . ?
N2 Fe1 N5 O5 -109.4(8) . . . . ?
N2 Fe1 N5 C13 76.5(9) . . . . ?
N2 Fe1 N6 O6 43.4(8) . . . . ?
N2 Fe1 N6 C14 -135.1(8) . . . . ?
N2 O2 B2 O4 -60.5(10) . . . . ?
N2 O2 B2 O6 61.1(9) . . . . ?
N2 O2 B2 C27 -177.3(7) . . . . ?
N2 C2 C3 C4 -164.5(10) . . . . ?
N3 Fe1 N1 O1 -38.8(9) . . . . ?
N3 Fe1 N1 C1 143.0(9) . . . . ?
N3 Fe1 N5 O5 45.5(8) . . . . ?
N3 Fe1 N5 C13 -128.6(8) . . . . ?
N3 Fe1 N6 O6 -110.4(8) . . . . ?
N3 Fe1 N6 C14 71.1(9) . . . . ?
N3 O3 B1 O1 -57.1(10) . . . . ?
N3 O3 B1 O5 63.7(10) . . . . ?
N3 O3 B1 C19 179.4(7) . . . . ?
N3 C7 C8 C9 -176.9(9) . . . . ?
N3 C7 C12 N4 3.4(11) . . . . ?
N3 C7 C12 C11 -176.1(9) . . . . ?
N4 Fe1 N1 O1 -107.9(9) . . . . ?
N4 Fe1 N1 C1 73.9(9) . . . . ?
N4 Fe1 N3 O3 178.9(8) . . . . ?
N4 Fe1 N3 C7 -1.9(7) . . . . ?
N4 Fe1 N5 O5 110.6(8) . . . . ?
N4 Fe1 N5 C13 -63.5(9) . . . . ?
N4 Fe1 N6 O6 -41.7(8) . . . . ?
N4 Fe1 N6 C14 139.8(8) . . . . ?
N4 O4 B2 O2 66.1(11) . . . . ?
N4 O4 B2 O6 -56.0(11) . . . . ?
N4 O4 B2 C27 -174.1(8) . . . . ?
N5 Fe1 N1 O1 46.5(9) . . . . ?
N5 Fe1 N1 C1 -131.6(9) . . . . ?
N5 Fe1 N3 O3 -40.1(8) . . . . ?
N5 Fe1 N3 C7 139.1(7) . . . . ?
N5 Fe1 N6 O6 177.0(9) . . . . ?
N5 Fe1 N6 C14 -1.5(8) . . . . ?
N5 O5 B1 O1 61.6(10) . . . . ?
N5 O5 B1 O3 -58.4(11) . . . . ?
N5 O5 B1 C19 -176.2(8) . . . . ?
N5 C13 C14 N6 2.7(11) . . . . ?
N5 C13 C14 C15 178.1(9) . . . . ?
N5 C13 C18 C17A -158.3(11) . . . . ?
N5 C13 C18 C17B 168.4(16) . . . . ?
N6 Fe1 N1 O1 111.4(9) . . . . ?
N6 Fe1 N1 C1 -66.7(10) . . . . ?
N6 Fe1 N3 O3 -109.2(8) . . . . ?
N6 Fe1 N3 C7 70.0(8) . . . . ?
N6 Fe1 N5 O5 177.4(9) . . . . ?
N6 Fe1 N5 C13 3.3(8) . . . . ?
N6 O6 B2 O2 -58.0(10) . . . . ?
N6 O6 B2 O4 61.8(10) . . . . ?
N6 O6 B2 C27 178.7(7) . . . . ?
N6 C14 C15 C16A -176.1(12) . . . . ?
N6 C14 C15 C16B 156.6(14) . . . . ?
C1 C2 C3 C4 12.4(13) . . . . ?
C2 C1 C6 C5 11.4(14) . . . . ?
C2 C3 C4 C5 -44.5(13) . . . . ?
C3 C4 C5 C6 62.1(14) . . . . ?
C4 C5 C6 C1 -42.9(14) . . . . ?
C6 C1 C2 N2 179.6(9) . . . . ?
C6 C1 C2 C3 2.4(14) . . . . ?
C7 C8 C9 C10 -32.6(16) . . . . ?
C8 C7 C12 N4 -179.9(8) . . . . ?
C8 C7 C12 C11 0.5(13) . . . . ?
C8 C9 C10 C11 52(2) . . . . ?
C9 C10 C11 C12 -39.3(18) . . . . ?
C10 C11 C12 N4 -165.1(12) . . . . ?
C10 C11 C12 C7 14.4(15) . . . . ?
C12 C7 C8 C9 6.9(13) . . . . ?
C13 C14 C15 C16A 9.2(15) . . . . ?
C13 C14 C15 C16B -18.1(16) . . . . ?
C14 C13 C18 C17A 17.6(14) . . . . ?
C14 C13 C18 C17B -15.6(18) . . . . ?
C14 C15 C16A C17A -42(2) . . . . ?
C14 C15 C16B C17B 54(2) . . . . ?
C15 C16A C17A C18 64(2) . . . . ?
C15 C16B C17B C18 -70(3) . . . . ?
C16A C17A C18 C13 -49.3(18) . . . . ?
C16B C17B C18 C13 47(3) . . . . ?
C18 C13 C14 N6 -173.9(9) . . . . ?
C18 C13 C14 C15 1.5(14) . . . . ?
C19 C20 C21 C22 -3.7(10) . . . . ?
C20 C19 C24 C23 1.7(11) . . . . ?
C20 C19 B1 O1 -175.1(8) . . . . ?
C20 C19 B1 O3 -52.9(10) . . . . ?
C20 C19 B1 O5 63.4(9) . . . . ?
C20 C21 C22 C23 1.2(13) . . . . ?
C20 C21 C22 C25 176.2(8) . . . . ?
C21 C22 C23 C24 2.6(14) . . . . ?
C22 C23 C24 C19 -4.1(13) . . . . ?
C24 C19 C20 C21 2.2(9) . . . . ?
C24 C19 B1 O1 11.7(11) . . . . ?
C24 C19 B1 O3 133.9(8) . . . . ?
C24 C19 B1 O5 -109.8(9) . . . . ?
C25 C22 C23 C24 -172.3(9) . . . . ?
C27 C28 C29 C30 1.0(10) . . . . ?
C28 C27 C32 C31 0.3(13) . . . . ?
C28 C27 B2 O2 6.0(11) . . . . ?
C28 C27 B2 O4 -111.3(9) . . . . ?
C28 C27 B2 O6 129.3(9) . . . . ?
C28 C29 C30 C31 1.6(12) . . . . ?
C28 C29 C30 C33 -178.5(8) . . . . ?
C29 C30 C31 C32 -3.1(13) . . . . ?
C30 C31 C32 C27 2.2(13) . . . . ?
C32 C27 C28 C29 -1.8(10) . . . . ?
C32 C27 B2 O2 -178.2(8) . . . . ?
C32 C27 B2 O4 64.5(10) . . . . ?
C32 C27 B2 O6 -55.0(10) . . . . ?
C33 C30 C31 C32 177.0(8) . . . . ?
B1 O1 N1 Fe1 -6.6(13) . . . . ?
B1 O1 N1 C1 171.6(9) . . . . ?
B1 O3 N3 Fe1 -6.1(11) . . . . ?
B1 O3 N3 C7 174.7(8) . . . . ?
B1 O5 N5 Fe1 -3.9(12) . . . . ?
B1 O5 N5 C13 170.5(8) . . . . ?
B1 C19 C20 C21 -171.5(7) . . . . ?
B1 C19 C24 C23 175.1(8) . . . . ?
B2 O2 N2 Fe1 -2.7(11) . . . . ?
B2 O2 N2 C2 175.8(8) . . . . ?
B2 O4 N4 Fe1 -7.6(13) . . . . ?
B2 O4 N4 C12 168.5(9) . . . . ?
B2 O6 N6 Fe1 -3.0(12) . . . . ?
B2 O6 N6 C14 175.6(8) . . . . ?
B2 C27 C28 C29 174.0(8) . . . . ?
B2 C27 C32 C31 -175.8(8) . . . . ?
Fe2 N7 C35 C36 2.2(10) . . . . ?
Fe2 N7 C35 C40 -179.2(7) . . . . ?
Fe2 N8 C36 C35 8.2(10) . . . . ?
Fe2 N8 C36 C37 -171.7(8) . . . . ?
Fe2 N9 C41 C42 6.3(10) . . . . ?
Fe2 N9 C41 C46 -170.2(7) . . . . ?
Fe2 N10 C42 C41 4.2(10) . . . . ?
Fe2 N10 C42 C43 -176.3(7) . . . . ?
Fe2 N11 C47A C48A 15.5(18) . . . . ?
Fe2 N11 C47A C52A -168.1(14) . . . . ?
Fe2 N11 C47B C48B -16(2) . . . . ?
Fe2 N11 C47B C52B 173.6(19) . . . . ?
Fe2 N12 C48A C47A -7.6(19) . . . . ?
Fe2 N12 C48A C49A 174.8(15) . . . . ?
Fe2 N12 C48B C47B 22(2) . . . . ?
Fe2 N12 C48B C49B -167.6(18) . . . . ?
O7 N7 C35 C36 176.8(7) . . . . ?
O7 N7 C35 C40 -4.5(13) . . . . ?
O8 N8 C36 C35 176.2(7) . . . . ?
O8 N8 C36 C37 -3.6(13) . . . . ?
O9 N9 C41 C42 176.9(7) . . . . ?
O9 N9 C41 C46 0.4(12) . . . . ?
O10 N10 C42 C41 176.9(7) . . . . ?
O10 N10 C42 C43 -3.6(13) . . . . ?
O11 N11 C47A C48A 175.7(13) . . . . ?
O11 N11 C47A C52A -8(2) . . . . ?
O11 N11 C47B C48B 178.3(13) . . . . ?
O11 N11 C47B C52B 8(3) . . . . ?
O12 N12 C48A C47A 178.5(11) . . . . ?
O12 N12 C48A C49A 1(2) . . . . ?
O12 N12 C48B C47B 175.8(15) . . . . ?
O12 N12 C48B C49B -14(3) . . . . ?
N7 Fe2 N9 O9 34.1(6) . . . . ?
N7 Fe2 N9 C41 -156.0(7) . . . . ?
N7 Fe2 N10 O10 -109.3(9) . . . . ?
N7 Fe2 N10 C42 62.7(10) . . . . ?
N7 Fe2 N11 O11 -51.3(8) . . . . ?
N7 Fe2 N11 C47A 107.3(10) . . . . ?
N7 Fe2 N11 C47B 144.9(15) . . . . ?
N7 Fe2 N12 O12 108.7(8) . . . . ?
N7 Fe2 N12 C48A -64.5(14) . . . . ?
N7 Fe2 N12 C48B -99.3(11) . . . . ?
N7 O7 B3 O9 52.6(10) . . . . ?
N7 O7 B3 O11 -68.2(9) . . . . ?
N7 O7 B3 C53 172.6(7) . . . . ?
N7 C35 C36 N8 -6.5(11) . . . . ?
N7 C35 C36 C37 173.4(9) . . . . ?
N7 C35 C40 C39 176.5(10) . . . . ?
N8 Fe2 N9 O9 108.5(6) . . . . ?
N8 Fe2 N9 C41 -81.6(7) . . . . ?
N8 Fe2 N10 O10 -49.8(7) . . . . ?
N8 Fe2 N10 C42 122.2(7) . . . . ?
N8 Fe2 N11 O11 -111.7(9) . . . . ?
N8 Fe2 N11 C47A 46.9(11) . . . . ?
N8 Fe2 N11 C47B 84.5(15) . . . . ?
N8 Fe2 N12 O12 34.6(8) . . . . ?
N8 Fe2 N12 C48A -138.6(13) . . . . ?
N8 Fe2 N12 C48B -173.4(11) . . . . ?
N8 O8 B4 O10 -69.0(8) . . . . ?
N8 O8 B4 O12 51.5(10) . . . . ?
N8 O8 B4 C61 169.6(7) . . . . ?
N8 C36 C37 C38 167.4(11) . . . . ?
N9 Fe2 N10 O10 -172.8(7) . . . . ?
N9 Fe2 N10 C42 -0.8(7) . . . . ?
N9 Fe2 N11 O11 35.9(8) . . . . ?
N9 Fe2 N11 C47A -165.5(10) . . . . ?
N9 Fe2 N11 C47B -127.9(15) . . . . ?
N9 Fe2 N12 O12 -112.5(8) . . . . ?
N9 Fe2 N12 C48A 74.4(14) . . . . ?
N9 Fe2 N12 C48B 39.6(13) . . . . ?
N9 O9 B3 O7 -67.8(9) . . . . ?
N9 O9 B3 O11 53.8(10) . . . . ?
N9 O9 B3 C53 173.3(7) . . . . ?
N9 C41 C42 N10 -6.4(11) . . . . ?
N9 C41 C42 C43 174.0(8) . . . . ?
N9 C41 C46 C45 164.4(9) . . . . ?
N10 Fe2 N9 O9 -173.3(6) . . . . ?
N10 Fe2 N9 C41 -3.4(6) . . . . ?
N10 Fe2 N11 O11 110.1(8) . . . . ?
N10 Fe2 N11 C47A -91.3(10) . . . . ?
N10 Fe2 N11 C47B -53.7(15) . . . . ?
N10 Fe2 N12 O12 -51.9(8) . . . . ?
N10 Fe2 N12 C48A 135.0(13) . . . . ?
N10 Fe2 N12 C48B 100.2(11) . . . . ?
N10 O10 B4 O8 54.3(9) . . . . ?
N10 O10 B4 O12 -66.7(9) . . . . ?
N10 O10 B4 C61 176.1(7) . . . . ?
N10 C42 C43 C44 175.4(9) . . . . ?
N11 Fe2 N9 O9 -51.6(6) . . . . ?
N11 Fe2 N9 C41 118.3(7) . . . . ?
N11 Fe2 N10 O10 109.0(7) . . . . ?
N11 Fe2 N10 C42 -79.1(8) . . . . ?
N11 Fe2 N12 O12 -174.0(9) . . . . ?
N11 Fe2 N12 C48A 12.9(13) . . . . ?
N11 Fe2 N12 C48B -21.9(11) . . . . ?
N11 O11 B3 O7 53.5(10) . . . . ?
N11 O11 B3 O9 -68.6(11) . . . . ?
N11 O11 B3 C53 171.8(8) . . . . ?
N11 C47A C48A N12 -5(2) . . . . ?
N11 C47A C48A C49A 172.2(17) . . . . ?
N11 C47A C52A C51A 168.7(15) . . . . ?
N11 C47B C48B N12 -5(2) . . . . ?
N11 C47B C48B C49B -176.3(19) . . . . ?
N11 C47B C52B C51B -166(2) . . . . ?
N12 Fe2 N9 O9 -111.0(7) . . . . ?
N12 Fe2 N9 C41 58.9(9) . . . . ?
N12 Fe2 N10 O10 36.4(7) . . . . ?
N12 Fe2 N10 C42 -151.6(7) . . . . ?
N12 Fe2 N11 O11 -173.0(9) . . . . ?
N12 Fe2 N11 C47A -14.4(9) . . . . ?
N12 Fe2 N11 C47B 23.2(14) . . . . ?
N12 O12 B4 O8 -67.5(10) . . . . ?
N12 O12 B4 O10 52.6(10) . . . . ?
N12 O12 B4 C61 171.9(7) . . . . ?
N12 C48A C49A C50A 167.3(19) . . . . ?
N12 C48B C49B C50B -158(2) . . . . ?
C35 C36 C37 C38 -12.5(15) . . . . ?
C36 C35 C40 C39 -5.0(14) . . . . ?
C36 C37 C38 C39 41.5(19) . . . . ?
C37 C38 C39 C40 -56(2) . . . . ?
C38 C39 C40 C35 35.3(16) . . . . ?
C40 C35 C36 N8 174.8(9) . . . . ?
C40 C35 C36 C37 -5.3(14) . . . . ?
C41 C42 C43 C44 -5.1(13) . . . . ?
C42 C41 C46 C45 -11.8(12) . . . . ?
C42 C43 C44 C45 39.9(12) . . . . ?
C43 C44 C45 C46 -62.2(11) . . . . ?
C44 C45 C46 C41 46.1(11) . . . . ?
C46 C41 C42 N10 170.3(8) . . . . ?
C46 C41 C42 C43 -9.2(13) . . . . ?
C47A C48A C49A C50A -10(3) . . . . ?
C47B C48B C49B C50B 13(3) . . . . ?
C48A C47A C52A C51A -15(2) . . . . ?
C48A C49A C50A C51A 43(3) . . . . ?
C48B C47B C52B C51B 26(3) . . . . ?
C48B C49B C50B C51B -42(3) . . . . ?
C49A C50A C51A C52A -66(2) . . . . ?
C49B C50B C51B C52B 66(3) . . . . ?
C50A C51A C52A C47A 49(2) . . . . ?
C50B C51B C52B C47B -53(2) . . . . ?
C52A C47A C48A N12 177.8(14) . . . . ?
C52A C47A C48A C49A -5(3) . . . . ?
C52B C47B C48B N12 166(2) . . . . ?
C52B C47B C48B C49B -6(3) . . . . ?
C53 C54 C55 C56 -0.3(18) . . . . ?
C54 C53 C58 C57 0.0(15) . . . . ?
C54 C53 B3 O7 18.3(12) . . . . ?
C54 C53 B3 O9 139.3(9) . . . . ?
C54 C53 B3 O11 -101.5(11) . . . . ?
C54 C55 C56 C57 -0.1(19) . . . . ?
C54 C55 C56 C59 177.5(12) . . . . ?
C55 C56 C57 C58 0.4(17) . . . . ?
C56 C57 C58 C53 -0.4(16) . . . . ?
C58 C53 C54 C55 0.3(15) . . . . ?
C58 C53 B3 O7 -159.1(8) . . . . ?
C58 C53 B3 O9 -38.1(12) . . . . ?
C58 C53 B3 O11 81.1(11) . . . . ?
C59 C56 C57 C58 -177.3(11) . . . . ?
C61 C66A C65A C64 0.0 . . . . ?
C61 C62B C63B C64 -0.3(3) . . . . ?
C66A C61 C62A C63A 0.0 . . . . ?
C66A C61 B4 O8 -48.5(10) . . . . ?
C66A C61 B4 O10 -169.1(7) . . . . ?
C66A C61 B4 O12 71.9(9) . . . . ?
C66A C65A C64 C63A 0.0 . . . . ?
C66A C65A C64 C67A 176.0(10) . . . . ?
C65A C64 C63A C62A 0.0 . . . . ?
C64 C63A C62A C61 0.0 . . . . ?
C64 C65B C66B C61 0.0(8) . . . . ?
C62A C61 C66A C65A 0.0 . . . . ?
C62A C61 B4 O8 138.3(7) . . . . ?
C62A C61 B4 O10 17.6(10) . . . . ?
C62A C61 B4 O12 -101.4(8) . . . . ?
C62B C61 C66B C65B 0.3(7) . . . . ?
C62B C61 B4 O8 101.3(11) . . . . ?
C62B C61 B4 O10 -19.4(12) . . . . ?
C62B C61 B4 O12 -138.4(11) . . . . ?
C63B C64 C65B C66B -0.4(6) . . . . ?
C63B C64 C67B C68B 180(100) . . . . ?
C65B C64 C63B C62B 0.6(6) . . . . ?
C65B C64 C67B C68B -1(2) . . . . ?
C66B C61 C62B C63B -0.2(3) . . . . ?
C66B C61 B4 O8 -83.1(12) . . . . ?
C66B C61 B4 O10 156.2(10) . . . . ?
C66B C61 B4 O12 37.2(12) . . . . ?
C67A C64 C63A C62A -175.6(11) . . . . ?
C67B C64 C63B C62B 180.0(2) . . . . ?
C67B C64 C65B C66B -179.5(6) . . . . ?
B3 O7 N7 Fe2 12.9(9) . . . . ?
B3 O7 N7 C35 -161.4(8) . . . . ?
B3 O9 N9 Fe2 13.7(9) . . . . ?
B3 O9 N9 C41 -156.5(8) . . . . ?
B3 O11 N11 Fe2 13.9(12) . . . . ?
B3 O11 N11 C47A -144.4(11) . . . . ?
B3 O11 N11 C47B 179.6(13) . . . . ?
B3 C53 C54 C55 -177.1(10) . . . . ?
B3 C53 C58 C57 177.5(9) . . . . ?
B4 O8 N8 Fe2 15.0(10) . . . . ?
B4 O8 N8 C36 -152.2(8) . . . . ?
B4 O10 N10 Fe2 12.0(9) . . . . ?
B4 O10 N10 C42 -160.3(8) . . . . ?
B4 O12 N12 Fe2 14.2(11) . . . . ?
B4 O12 N12 C48A -171.9(11) . . . . ?
B4 O12 N12 C48B -136.3(13) . . . . ?
B4 C61 C66A C65A -173.3(7) . . . . ?
B4 C61 C62A C63A 173.2(7) . . . . ?
B4 C61 C62B C63B 175.2(6) . . . . ?
B4 C61 C66B C65B -174.8(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.053 0.000 242.5 86.4 DCM
2 0.250 0.447 0.500 242.5 86.3 DCM
3 0.750 0.553 0.500 242.5 86.4 DCM
4 0.750 0.947 0.000 242.5 86.3 DCM


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.174
_oxdiff_exptl_absorpt_empirical_full_min 0.658
####################################################################### 
# 
# 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_jb-425
_database_code_depnum_ccdc_archive 'CCDC 1876991'
loop_
_audit_author_name
_audit_author_address
'Rosario Scoptelliti'
;EPFL 
Switzerland
;
_audit_update_record             
;
2018-11-04 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;
_audit_creation_date             2018-10-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C16.5 H16.5 B Br2 Fe0.5 N3 O3), 1[CH2Cl2]'
_chemical_formula_sum            'C33 H33 B2 Br4 Fe N6 O6'
_chemical_formula_weight         1006.76
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C33 H39 B2 N6 O6 Fe1 Br4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   14.0642(6)
_cell_length_b                   17.8345(8)
_cell_length_c                   16.9600(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4254.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8611
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      30.4010
_cell_measurement_theta_min      2.9280
_exptl_absorpt_coefficient_mu    4.158
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.074
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2018)
 Numerical absorption correction based on Gaussian integration over
 a multifaceted crystal model/Empirical absorption correction using
 spherical harmonics, as implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense red'
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1988
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -3 24 0.1105
5 -24 -3 0.4034
-1 1 -24 0.0778
-4 24 -3 0.2511
15 16 -2 0.2053
19 -6 1 0.2757
-15 13 -10 0.1733
-17 0 -12 0.2271
-15 -13 -10 0.2836
13 -17 9 0.3366
-14 -15 -10 0.3050
-14 14 10 0.1957
-15 4 15 0.2000
-12 -10 16 0.2661
-10 -13 16 0.2855
12 -19 -6 0.3432
-7 9 20 0.1659
-6 -2 23 0.1496
-4 -8 22 0.1874
5 3 -23 0.0971
6 1 -23 0.1039
3 6 23 0.1298
5 0 23 0.1108
6 -16 17 0.2862
-6 15 -18 0.1658
11 8 19 0.1515
12 -1 19 0.1840
14 14 10 0.1885
9 9 -19 0.1446
12 -7 -17 0.2138
11 -17 -11 0.3088
9 -5 -21 0.1639
-8 -6 -21 0.1467
8 4 22 0.1226

_exptl_crystal_size_max          0.719
_exptl_crystal_size_mid          0.524
_exptl_crystal_size_min          0.199
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0006 -3.4352 23.6424 -0.6227 0.7285 -0.2855
4.5714 -24.3002 -2.8724 0.1688 -0.1958 -0.9660
-0.5674 1.1356 -23.8704 0.6375 -0.7457 0.1938
-4.4885 24.2273 -3.3949 -0.0060 -0.0068 1.0000
15.0166 16.2594 -1.8356 -0.6757 -0.5787 0.4567
19.2822 -5.7824 1.2575 -0.6771 -0.5783 -0.4552
-14.9999 13.0000 -10.0000 0.6732 0.1461 0.7337
-16.9999 -0.0000 -12.0000 0.9385 0.1715 0.2719
-14.9998 -13.0000 -10.0000 0.9520 0.1942 -0.2610
13.0000 -17.0000 9.0000 -0.5308 -0.1053 -0.8572
-13.9998 -15.0000 -10.0000 0.9368 0.1653 -0.3492
-14.0000 14.0000 10.0000 0.0990 0.7501 0.6398
-15.0000 4.0000 15.0000 0.1111 0.9609 0.2389
-11.9999 -10.0000 16.0000 0.1250 0.9209 -0.3380
-9.9999 -13.0000 16.0000 0.0839 0.8612 -0.4762
12.0000 -19.0000 -6.0000 -0.0775 -0.5479 -0.8316
-7.0001 9.0000 20.0000 -0.3671 0.8503 0.3061
-6.0000 -2.0000 23.0000 -0.3648 0.9338 -0.1445
-4.0000 -8.0000 22.0000 -0.3474 0.8477 -0.3915
5.0000 3.0000 -23.0000 0.3907 -0.9030 0.1945
6.0000 1.0000 -23.0000 0.3756 -0.9319 0.1063
2.9999 6.0000 23.0000 -0.7801 0.6253 0.0558
4.9999 0.0000 23.0000 -0.7890 0.5712 -0.1972
6.0000 -16.0000 17.0000 -0.4960 0.3766 -0.7849
-6.0000 15.0000 -18.0000 0.5331 -0.4067 0.7526
10.9999 8.0000 19.0000 -0.9890 0.2329 0.0625
11.9999 -1.0000 19.0000 -0.9292 0.2169 -0.2936
13.9998 14.0000 10.0000 -0.9261 -0.1634 0.3110
9.0000 9.0000 -19.0000 0.0746 -0.9169 0.3530
12.0000 -7.0000 -17.0000 0.0836 -0.9213 -0.3064
11.0000 -17.0000 -11.0000 0.0693 -0.6786 -0.7133
9.0000 -5.0000 -21.0000 0.2774 -0.9548 -0.1705
-7.9999 -6.0000 -21.0000 0.9105 -0.3983 -0.0092
7.9999 4.0000 22.0000 -0.9154 0.4340 -0.0734

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            56046
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.065
_diffrn_reflns_theta_min         2.581
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5633
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  14.00   1.00   38.31    --   19.91 -38.00 -90.00   68
  2  ω    -12.00  96.00   1.00   38.31    --   19.91  77.00  60.00  108
  3  ω   -107.00 -67.00   1.00   38.31    --  -20.22 178.00-180.00   40
  4  ω    -87.00 -13.00   1.00   38.31    --  -20.22 -38.00 -60.00   74
  5  ω    -28.00  48.00   1.00   38.31    --  -20.22  57.00-150.00   76
  6  ω    -65.00  12.00   1.00   38.31    --  -20.22 -77.00 120.00   77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0366094000
_diffrn_orient_matrix_UB_12      -0.0107206000
_diffrn_orient_matrix_UB_13      -0.0263455000
_diffrn_orient_matrix_UB_21      -0.0326267000
_diffrn_orient_matrix_UB_22      -0.0018523000
_diffrn_orient_matrix_UB_23      0.0319267000
_diffrn_orient_matrix_UB_31      -0.0117435000
_diffrn_orient_matrix_UB_32      0.0382548000
_diffrn_orient_matrix_UB_33      -0.0060203000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.882
_reflns_number_gt                7740
_reflns_number_total             14690
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.20(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         14690
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.0680
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0739P)²+4.1503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.2005
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.80(2)
 0.20(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C11B-C8 = C26A-C25 = C26B-C24 = C3-C4 = C20-C21
 1.54 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
N2 \\sim N3 \\sim C5 \\sim C6 \\sim C11A \\sim C11B \\sim N6 \\sim C26A \\sim
C26B \\sim C27: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
5. Others
 Sof(H9A)=Sof(H9B)=Sof(C11B)=Sof(H11D)=Sof(H11E)=Sof(H11F)=1-FVAR(1)
 Sof(H8A)=Sof(H8B)=Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(H11C)=FVAR(1)
 Sof(HJ)=Sof(HK)=Sof(C26B)=Sof(HO)=Sof(HP)=Sof(HQ)=1-FVAR(2)
 Sof(HH)=Sof(HI)=Sof(C26A)=Sof(HL)=Sof(HM)=Sof(HN)=FVAR(2)
 Fixed Sof: C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C21(0.5) HC(0.5) HD(0.5) HE(0.5)
6.a Ternary CH refined with riding coordinates:
 C3(H3), C20(HB)
6.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C19(H,HA),
  C23(HF,HG), C24(HH,HI), C25(HJ,HK), C28(HR,HS)
6.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C15(H15), C17(H17), C30(HT), C32(HU), C34(HV)
6.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C11A(H11A,H11B,H11C), C11B(H11D,H11E,H11F), C21(HC,HD,HE),
 C26A(HL,HM,HN), C26B(HO,HP,HQ)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Br1 Br 0.29853(8) 0.11097(5) 0.09051(6) 0.0605(3) Uani 1 1 d . . . . .
Br2 Br 0.54247(7) 0.34942(8) -0.00244(9) 0.0861(4) Uani 1 1 d . . . . .
Fe1 Fe 0.000000 0.500000 0.05166(9) 0.0344(3) Uani 1 2 d S T P . .
O1 O 0.1208(4) 0.3928(3) -0.0292(3) 0.0417(14) Uani 1 1 d . . . . .
O2 O 0.2016(4) 0.4697(3) 0.0693(3) 0.0416(13) Uani 1 1 d . . . . .
O3 O -0.0959(4) 0.6323(3) 0.1122(4) 0.0468(15) Uani 1 1 d . . . . .
N1 N 0.0513(5) 0.4444(4) -0.0352(4) 0.0417(16) Uani 1 1 d . . . . .
N2 N 0.1265(4) 0.5204(3) 0.0784(4) 0.0373(15) Uani 1 1 d . U . . .
N3 N -0.0135(5) 0.5909(4) 0.1091(4) 0.0372(14) Uani 1 1 d . U . . .
C1 C 0.0333(6) 0.4703(4) -0.1066(4) 0.0386(18) Uani 1 1 d . . . . .
C2 C 0.0746(7) 0.4347(6) -0.1791(5) 0.066(3) Uani 1 1 d . . . . .
H2A H 0.075768 0.379475 -0.173223 0.079 Uiso 1 1 calc R . . . .
H2B H 0.140626 0.452379 -0.187357 0.079 Uiso 1 1 calc R . . . .
C3 C 0.0101(10) 0.4576(6) -0.2521(5) 0.072(3) Uani 1 1 d D . . . .
H3 H -0.052463 0.431934 -0.244656 0.086 Uiso 1 1 calc R . . . .
C4 C 0.0427(15) 0.4396(12) -0.3346(9) 0.073(6) Uani 0.5 1 d D . . . .
H4A H -0.005983 0.455539 -0.372357 0.110 Uiso 0.5 1 calc GR . . . .
H4B H 0.053050 0.385501 -0.339448 0.110 Uiso 0.5 1 calc GR . . . .
H4C H 0.102261 0.466202 -0.345510 0.110 Uiso 0.5 1 calc GR . . . .
C5 C 0.1478(6) 0.5825(5) 0.1202(5) 0.0448(19) Uani 1 1 d . U . . .
C6 C 0.0627(6) 0.6263(5) 0.1337(5) 0.047(2) Uani 1 1 d . U . . .
C7 C 0.0661(7) 0.7025(4) 0.1670(6) 0.055(3) Uani 1 1 d . . . . .
H7A H 0.012439 0.709702 0.203977 0.065 Uiso 1 1 calc R . . . .
H7B H 0.060209 0.739941 0.124173 0.065 Uiso 1 1 calc R . . . .
C8 C 0.1630(7) 0.7138(5) 0.2116(6) 0.061(2) Uani 1 1 d D . . . .
H8A H 0.171379 0.767533 0.224368 0.073 Uiso 0.612(16) 1 calc R . . A 1
H8B H 0.161744 0.685388 0.261752 0.073 Uiso 0.612(16) 1 calc R . . A 1
C9 C 0.2461(7) 0.6873(6) 0.1619(6) 0.064(3) Uani 1 1 d . . . . .
H9A H 0.244417 0.712679 0.110010 0.077 Uiso 0.388(16) 1 calc R . . A 2
H9B H 0.306458 0.700830 0.188264 0.077 Uiso 0.388(16) 1 calc R . . A 2
C10 C 0.2424(6) 0.6053(6) 0.1502(6) 0.053(2) Uani 1 1 d . . . . .
H10A H 0.255294 0.579594 0.200790 0.064 Uiso 1 1 calc R . . . .
H10B H 0.292073 0.590053 0.112011 0.064 Uiso 1 1 calc R . . . .
C11A C 0.3349(12) 0.7190(10) 0.2000(10) 0.067(5) Uani 0.612(16) 1 d . U . A 1
H11A H 0.319654 0.766723 0.225627 0.101 Uiso 0.612(16) 1 calc GR . . A 1
H11B H 0.383590 0.727163 0.159580 0.101 Uiso 0.612(16) 1 calc GR . . A 1
H11C H 0.358830 0.683504 0.239420 0.101 Uiso 0.612(16) 1 calc GR . . A 1
C11B C 0.1935(17) 0.7971(8) 0.2178(16) 0.065(8) Uani 0.388(16) 1 d D U . A 2
H11D H 0.198145 0.818732 0.164874 0.097 Uiso 0.388(16) 1 calc GR . . A 2
H11E H 0.255391 0.800357 0.244100 0.097 Uiso 0.388(16) 1 calc GR . . A 2
H11F H 0.146067 0.824885 0.248521 0.097 Uiso 0.388(16) 1 calc GR . . A 2
C12 C 0.2565(6) 0.3385(5) 0.0507(6) 0.047(2) Uani 1 1 d . . . . .
C13 C 0.2434(6) 0.2640(5) 0.0713(5) 0.042(2) Uani 1 1 d . . . . .
H13 H 0.182464 0.247597 0.088109 0.051 Uiso 1 1 calc R . . . .
C14 C 0.3185(6) 0.2125(5) 0.0677(5) 0.047(2) Uani 1 1 d . . . . .
C15 C 0.4120(7) 0.2361(6) 0.0446(6) 0.060(3) Uani 1 1 d . . . . .
H15 H 0.463575 0.201870 0.041557 0.072 Uiso 1 1 calc R . . . .
C16 C 0.4232(6) 0.3109(6) 0.0271(6) 0.059(3) Uani 1 1 d . . . . .
C17 C 0.3436(6) 0.3586(6) 0.0278(5) 0.052(2) Uani 1 1 d . . . . .
H17 H 0.352538 0.408793 0.010634 0.063 Uiso 1 1 calc R . . . .
B1 B 0.1654(6) 0.3941(6) 0.0519(6) 0.047(2) Uani 1 1 d . . . . .
Br3 Br 0.19773(11) 0.11432(7) 0.59511(7) 0.0842(4) Uani 1 1 d . . . . .
Br4 Br -0.04296(10) 0.35116(11) 0.49294(15) 0.1364(8) Uani 1 1 d . . . . .
Fe2 Fe 0.500000 0.500000 0.54891(10) 0.0446(4) Uani 1 2 d S T P . .
O4 O 0.3782(5) 0.3908(4) 0.4698(4) 0.0626(19) Uani 1 1 d . . . . .
O5 O 0.4012(5) 0.3699(3) 0.6095(4) 0.0562(17) Uani 1 1 d . . . . .
O6 O 0.2989(5) 0.4729(4) 0.5679(4) 0.0560(17) Uani 1 1 d . . . . .
N4 N 0.4461(5) 0.4483(4) 0.4621(4) 0.0475(18) Uani 1 1 d . . . . .
N5 N 0.4868(6) 0.4074(4) 0.6043(4) 0.054(2) Uani 1 1 d . . . . .
N6 N 0.3684(5) 0.5212(4) 0.5778(4) 0.0515(19) Uani 1 1 d . U . . .
C18 C 0.4654(7) 0.4677(5) 0.3889(6) 0.057(3) Uani 1 1 d . . . . .
C19 C 0.4265(7) 0.4409(5) 0.3154(5) 0.056(2) Uani 1 1 d . . . . .
H H 0.356563 0.436951 0.320682 0.067 Uiso 1 1 calc R . . . .
HA H 0.451469 0.389895 0.305140 0.067 Uiso 1 1 calc R . . . .
C20 C 0.4489(7) 0.4896(7) 0.2465(5) 0.071(3) Uani 1 1 d D . . . .
HB H 0.409214 0.536044 0.248876 0.085 Uiso 1 1 calc R . . . .
C21 C 0.4295(14) 0.4486(12) 0.1701(8) 0.066(6) Uani 0.5 1 d D . . . .
HC H 0.427261 0.484685 0.126590 0.099 Uiso 0.5 1 calc GR . . . .
HD H 0.368349 0.422444 0.173846 0.099 Uiso 0.5 1 calc GR . . . .
HE H 0.480206 0.412063 0.160415 0.099 Uiso 0.5 1 calc GR . . . .
C22 C 0.5633(6) 0.3742(5) 0.6276(6) 0.047(2) Uani 1 1 d . . . . .
C23 C 0.5684(8) 0.2988(7) 0.6671(6) 0.073(3) Uani 1 1 d . . . . .
HF H 0.522838 0.264190 0.641445 0.087 Uiso 1 1 calc R . . . .
HG H 0.549619 0.303993 0.723111 0.087 Uiso 1 1 calc R . . . .
C24 C 0.6681(9) 0.2655(5) 0.6626(7) 0.073(3) Uani 1 1 d D . . . .
HH H 0.685214 0.254888 0.607067 0.088 Uiso 0.629(17) 1 calc R . . B 1
HI H 0.671045 0.217961 0.692696 0.088 Uiso 0.629(17) 1 calc R . . B 1
C25 C 0.7366(7) 0.3229(6) 0.6978(6) 0.064(3) Uani 1 1 d D . . . .
HJ H 0.800573 0.300374 0.703325 0.076 Uiso 0.371(17) 1 calc R . . B 2
HK H 0.714291 0.338026 0.750826 0.076 Uiso 0.371(17) 1 calc R . . B 2
C26A C 0.8316(10) 0.2832(8) 0.7089(10) 0.059(5) Uani 0.629(17) 1 d D U . B 1
HL H 0.823777 0.241568 0.746062 0.088 Uiso 0.629(17) 1 calc GR . . B 1
HM H 0.878416 0.318753 0.729847 0.088 Uiso 0.629(17) 1 calc GR . . B 1
HN H 0.853751 0.263820 0.658095 0.088 Uiso 0.629(17) 1 calc GR . . B 1
C26B C 0.676(3) 0.1906(11) 0.7029(15) 0.087(12) Uani 0.371(17) 1 d D U . B 2
HO H 0.658259 0.195776 0.758491 0.131 Uiso 0.371(17) 1 calc GR . . B 2
HP H 0.741887 0.172583 0.699334 0.131 Uiso 0.371(17) 1 calc GR . . B 2
HQ H 0.633665 0.154536 0.677207 0.131 Uiso 0.371(17) 1 calc GR . . B 2
C27 C 0.3536(7) 0.5827(5) 0.6160(5) 0.049(2) Uani 1 1 d . U . . .
C28 C 0.2579(6) 0.6073(7) 0.6434(6) 0.062(3) Uani 1 1 d . . . . .
HR H 0.227255 0.565600 0.672447 0.075 Uiso 1 1 calc R . . . .
HS H 0.217873 0.619123 0.597083 0.075 Uiso 1 1 calc R . . . .
C29 C 0.2465(7) 0.3387(7) 0.5496(6) 0.062(3) Uani 1 1 d . . . . .
C30 C 0.2538(8) 0.2629(7) 0.5703(6) 0.065(3) Uani 1 1 d . . . . .
HT H 0.313310 0.242285 0.585615 0.078 Uiso 1 1 calc R . . . .
C31 C 0.1754(9) 0.2198(7) 0.5681(6) 0.067(3) Uani 1 1 d . . . . .
C32 C 0.0899(9) 0.2418(8) 0.5480(7) 0.077(4) Uani 1 1 d . . . . .
HU H 0.036722 0.209051 0.549600 0.092 Uiso 1 1 calc R . . . .
C33 C 0.0818(9) 0.3172(9) 0.5237(9) 0.088(4) Uani 1 1 d . . . . .
C34 C 0.1530(8) 0.3677(8) 0.5268(8) 0.090(4) Uani 1 1 d . . . . .
HV H 0.143085 0.419150 0.514872 0.108 Uiso 1 1 calc R . . . .
B2 B 0.3321(8) 0.3950(6) 0.5489(7) 0.050(2) 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
Br1 C14 1.873(9) . ?
Br2 C16 1.882(10) . ?
Fe1 N1 1.917(7) . ?
Fe1 N1 1.917(7) 2_565 ?
Fe1 N2 1.872(6) 2_565 ?
Fe1 N2 1.873(6) . ?
Fe1 N3 1.900(6) 2_565 ?
Fe1 N3 1.900(6) . ?
O1 N1 1.346(8) . ?
O1 B1 1.512(11) . ?
O2 N2 1.398(7) . ?
O2 B1 1.471(12) . ?
O3 N3 1.376(8) . ?
O3 B1 1.491(10) 2_565 ?
N1 C1 1.320(9) . ?
N2 C5 1.348(11) . ?
N3 C6 1.312(11) . ?
C1 C1 1.415(16) 2_565 ?
C1 C2 1.501(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.588(13) . ?
C3 C3 1.54(2) 2_565 ?
C3 H3 1.0000 . ?
C3 C4 1.507(11) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.448(11) . ?
C5 C10 1.481(11) . ?
C6 C7 1.471(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.572(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.516(14) . ?
C8 C11B 1.550(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.476(14) . ?
C9 C11A 1.516(16) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12 C13 1.386(13) . ?
C12 C17 1.334(12) . ?
C12 B1 1.621(13) . ?
C13 H13 0.9500 . ?
C13 C14 1.401(11) . ?
C14 C15 1.435(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(14) . ?
C16 C17 1.405(12) . ?
C17 H17 0.9500 . ?
Br3 C31 1.961(12) . ?
Br4 C33 1.928(13) . ?
Fe2 N4 1.896(7) 2_665 ?
Fe2 N4 1.896(7) . ?
Fe2 N5 1.909(8) . ?
Fe2 N5 1.909(8) 2_665 ?
Fe2 N6 1.951(7) . ?
Fe2 N6 1.951(7) 2_665 ?
O4 N4 1.408(10) . ?
O4 B2 1.491(12) . ?
O5 N5 1.380(10) . ?
O5 B2 1.484(13) . ?
O6 N6 1.313(9) . ?
O6 B2 1.500(12) . ?
N4 C18 1.316(11) . ?
N5 C22 1.289(11) . ?
N6 C27 1.292(11) . ?
C18 C18 1.51(2) 2_665 ?
C18 C19 1.443(12) . ?
C19 H 0.9900 . ?
C19 HA 0.9900 . ?
C19 C20 1.490(14) . ?
C20 C20 1.48(2) 2_665 ?
C20 HB 1.0000 . ?
C20 C21 1.513(11) . ?
C21 HC 0.9800 . ?
C21 HD 0.9800 . ?
C21 HE 0.9800 . ?
C22 C23 1.505(13) . ?
C22 C27 1.412(13) 2_665 ?
C23 HF 0.9900 . ?
C23 HG 0.9900 . ?
C23 C24 1.525(16) . ?
C24 HH 0.9900 . ?
C24 HI 0.9900 . ?
C24 C25 1.528(15) . ?
C24 C26B 1.505(12) . ?
C25 HJ 0.9900 . ?
C25 HK 0.9900 . ?
C25 C26A 1.524(11) . ?
C25 C28 1.551(14) 2_665 ?
C26A HL 0.9800 . ?
C26A HM 0.9800 . ?
C26A HN 0.9800 . ?
C26B HO 0.9800 . ?
C26B HP 0.9800 . ?
C26B HQ 0.9800 . ?
C27 C28 1.490(13) . ?
C28 HR 0.9900 . ?
C28 HS 0.9900 . ?
C29 C30 1.400(17) . ?
C29 C34 1.465(15) . ?
C29 B2 1.568(14) . ?
C30 HT 0.9500 . ?
C30 C31 1.346(15) . ?
C31 C32 1.309(17) . ?
C32 HU 0.9500 . ?
C32 C33 1.411(19) . ?
C33 C34 1.348(17) . ?
C34 HV 0.9500 . ?

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 Fe1 N1 79.5(4) 2_565 . ?
N2 Fe1 N1 116.3(3) 2_565 . ?
N2 Fe1 N1 85.9(3) 2_565 2_565 ?
N2 Fe1 N1 116.3(3) . 2_565 ?
N2 Fe1 N1 85.9(3) . . ?
N2 Fe1 N2 151.9(4) 2_565 . ?
N2 Fe1 N3 86.9(3) . 2_565 ?
N2 Fe1 N3 78.7(3) . . ?
N2 Fe1 N3 78.7(3) 2_565 2_565 ?
N2 Fe1 N3 86.9(3) 2_565 . ?
N3 Fe1 N1 85.1(3) 2_565 . ?
N3 Fe1 N1 150.8(3) 2_565 2_565 ?
N3 Fe1 N1 85.1(3) . 2_565 ?
N3 Fe1 N1 150.8(3) . . ?
N3 Fe1 N3 118.3(4) 2_565 . ?
N1 O1 B1 111.1(6) . . ?
N2 O2 B1 110.7(6) . . ?
N3 O3 B1 110.8(6) . 2_565 ?
O1 N1 Fe1 124.7(5) . . ?
C1 N1 Fe1 116.9(5) . . ?
C1 N1 O1 116.5(7) . . ?
O2 N2 Fe1 124.4(4) . . ?
C5 N2 Fe1 119.9(5) . . ?
C5 N2 O2 115.0(6) . . ?
O3 N3 Fe1 124.2(5) . . ?
C6 N3 Fe1 119.5(5) . . ?
C6 N3 O3 114.6(6) . . ?
N1 C1 C1 112.9(5) . 2_565 ?
N1 C1 C2 122.0(8) . . ?
C1 C1 C2 125.0(5) 2_565 . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
C1 C2 C3 108.0(8) . . ?
H2A C2 H2B 108.4 . . ?
C3 C2 H2A 110.1 . . ?
C3 C2 H2B 110.1 . . ?
C2 C3 H3 106.7 . . ?
C3 C3 C2 111.0(8) 2_565 . ?
C3 C3 H3 106.7 2_565 . ?
C4 C3 C2 119.7(12) . . ?
C4 C3 C3 105.4(10) . 2_565 ?
C4 C3 H3 106.7 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C6 110.1(7) . . ?
N2 C5 C10 127.2(8) . . ?
C6 C5 C10 122.7(8) . . ?
N3 C6 C5 111.4(7) . . ?
N3 C6 C7 126.4(8) . . ?
C5 C6 C7 122.1(9) . . ?
C6 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
C6 C7 C8 109.3(8) . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 C7 111.1(7) . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C9 C8 C11B 97.1(12) . . ?
C11B C8 C7 113.3(12) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 C8 110.9(9) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 C11A 117.1(11) . . ?
C11A C9 C8 106.3(10) . . ?
C5 C10 H10A 109.6 . . ?
C5 C10 H10B 109.6 . . ?
C9 C10 C5 110.4(8) . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C9 C11A H11A 109.5 . . ?
C9 C11A H11B 109.5 . . ?
C9 C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C8 C11B H11D 109.5 . . ?
C8 C11B H11E 109.5 . . ?
C8 C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C13 C12 B1 118.6(7) . . ?
C17 C12 C13 116.9(8) . . ?
C17 C12 B1 124.5(9) . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.1(8) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 Br1 120.8(7) . . ?
C13 C14 C15 120.7(9) . . ?
C15 C14 Br1 118.6(7) . . ?
C14 C15 H15 121.7 . . ?
C16 C15 C14 116.6(9) . . ?
C16 C15 H15 121.7 . . ?
C15 C16 Br2 120.9(7) . . ?
C15 C16 C17 119.6(10) . . ?
C17 C16 Br2 119.4(8) . . ?
C12 C17 C16 124.8(10) . . ?
C12 C17 H17 117.6 . . ?
C16 C17 H17 117.6 . . ?
O1 B1 C12 107.9(7) . . ?
O2 B1 O1 109.9(8) . . ?
O2 B1 O3 112.2(7) . 2_565 ?
O2 B1 C12 106.9(7) . . ?
O3 B1 O1 110.4(7) 2_565 . ?
O3 B1 C12 109.5(8) 2_565 . ?
N4 Fe2 N4 78.0(5) 2_665 . ?
N4 Fe2 N5 147.3(3) . 2_665 ?
N4 Fe2 N5 147.3(3) 2_665 . ?
N4 Fe2 N5 85.6(3) 2_665 2_665 ?
N4 Fe2 N5 85.6(3) . . ?
N4 Fe2 N6 118.7(3) . 2_665 ?
N4 Fe2 N6 84.8(3) 2_665 2_665 ?
N4 Fe2 N6 84.8(3) . . ?
N4 Fe2 N6 118.7(3) 2_665 . ?
N5 Fe2 N5 121.0(4) . 2_665 ?
N5 Fe2 N6 87.2(3) 2_665 2_665 ?
N5 Fe2 N6 78.5(3) . 2_665 ?
N5 Fe2 N6 87.2(3) . . ?
N5 Fe2 N6 78.5(3) 2_665 . ?
N6 Fe2 N6 151.0(4) 2_665 . ?
N4 O4 B2 110.1(7) . . ?
N5 O5 B2 112.4(7) . . ?
N6 O6 B2 113.7(7) . . ?
O4 N4 Fe2 123.6(6) . . ?
C18 N4 Fe2 121.5(7) . . ?
C18 N4 O4 114.8(7) . . ?
O5 N5 Fe2 122.3(6) . . ?
C22 N5 Fe2 117.8(7) . . ?
C22 N5 O5 119.1(7) . . ?
O6 N6 Fe2 123.2(6) . . ?
C27 N6 Fe2 116.3(7) . . ?
C27 N6 O6 120.1(8) . . ?
N4 C18 C18 109.5(6) . 2_665 ?
N4 C18 C19 130.4(9) . . ?
C19 C18 C18 119.9(5) . 2_665 ?
C18 C19 H 108.8 . . ?
C18 C19 HA 108.8 . . ?
C18 C19 C20 113.8(8) . . ?
H C19 HA 107.7 . . ?
C20 C19 H 108.8 . . ?
C20 C19 HA 108.8 . . ?
C19 C20 HB 109.5 . . ?
C19 C20 C21 110.6(11) . . ?
C20 C20 C19 110.6(7) 2_665 . ?
C20 C20 HB 109.5 2_665 . ?
C20 C20 C21 107.2(9) 2_665 . ?
C21 C20 HB 109.5 . . ?
C20 C21 HC 109.5 . . ?
C20 C21 HD 109.5 . . ?
C20 C21 HE 109.5 . . ?
HC C21 HD 109.5 . . ?
HC C21 HE 109.5 . . ?
HD C21 HE 109.5 . . ?
N5 C22 C23 125.9(9) . . ?
N5 C22 C27 113.5(8) . 2_665 ?
C27 C22 C23 120.6(8) 2_665 . ?
C22 C23 HF 109.3 . . ?
C22 C23 HG 109.3 . . ?
C22 C23 C24 111.7(9) . . ?
HF C23 HG 107.9 . . ?
C24 C23 HF 109.3 . . ?
C24 C23 HG 109.3 . . ?
C23 C24 HH 110.2 . . ?
C23 C24 HI 110.2 . . ?
C23 C24 C25 107.4(8) . . ?
HH C24 HI 108.5 . . ?
C25 C24 HH 110.2 . . ?
C25 C24 HI 110.2 . . ?
C26B C24 C23 113.1(17) . . ?
C26B C24 C25 111.7(14) . . ?
C24 C25 HJ 109.7 . . ?
C24 C25 HK 109.7 . . ?
C24 C25 C28 109.7(8) . 2_665 ?
HJ C25 HK 108.2 . . ?
C26A C25 C24 106.8(10) . . ?
C26A C25 C28 113.8(9) . 2_665 ?
C28 C25 HJ 109.7 2_665 . ?
C28 C25 HK 109.7 2_665 . ?
C25 C26A HL 109.5 . . ?
C25 C26A HM 109.5 . . ?
C25 C26A HN 109.5 . . ?
HL C26A HM 109.5 . . ?
HL C26A HN 109.5 . . ?
HM C26A HN 109.5 . . ?
C24 C26B HO 109.5 . . ?
C24 C26B HP 109.5 . . ?
C24 C26B HQ 109.5 . . ?
HO C26B HP 109.5 . . ?
HO C26B HQ 109.5 . . ?
HP C26B HQ 109.5 . . ?
N6 C27 C22 113.5(8) . 2_665 ?
N6 C27 C28 123.5(9) . . ?
C22 C27 C28 123.0(8) 2_665 . ?
C25 C28 HR 109.2 2_665 . ?
C25 C28 HS 109.2 2_665 . ?
C27 C28 C25 112.1(8) . 2_665 ?
C27 C28 HR 109.2 . . ?
C27 C28 HS 109.2 . . ?
HR C28 HS 107.9 . . ?
C30 C29 C34 118.2(11) . . ?
C30 C29 B2 124.3(10) . . ?
C34 C29 B2 117.5(10) . . ?
C29 C30 HT 120.5 . . ?
C31 C30 C29 119.0(11) . . ?
C31 C30 HT 120.5 . . ?
C30 C31 Br3 114.2(9) . . ?
C32 C31 Br3 119.7(10) . . ?
C32 C31 C30 126.0(12) . . ?
C31 C32 HU 122.0 . . ?
C31 C32 C33 115.9(12) . . ?
C33 C32 HU 122.0 . . ?
C32 C33 Br4 116.9(10) . . ?
C34 C33 Br4 118.5(11) . . ?
C34 C33 C32 124.4(12) . . ?
C29 C34 HV 121.9 . . ?
C33 C34 C29 116.2(12) . . ?
C33 C34 HV 121.9 . . ?
O4 B2 O6 112.1(8) . . ?
O4 B2 C29 108.0(8) . . ?
O5 B2 O4 108.9(8) . . ?
O5 B2 O6 109.5(8) . . ?
O5 B2 C29 107.7(8) . . ?
O6 B2 C29 110.6(9) . . ?

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
Br1 C14 C15 C16 179.0(8) . . . . ?
Br2 C16 C17 C12 -177.1(8) . . . . ?
Fe1 N1 C1 C1 -8.6(11) . . . 2_565 ?
Fe1 N1 C1 C2 176.0(7) . . . . ?
Fe1 N2 C5 C6 -3.1(10) . . . . ?
Fe1 N2 C5 C10 176.4(7) . . . . ?
Fe1 N3 C6 C5 -7.5(10) . . . . ?
Fe1 N3 C6 C7 169.3(7) . . . . ?
O1 N1 C1 C1 -173.7(7) . . . 2_565 ?
O1 N1 C1 C2 10.9(11) . . . . ?
O2 N2 C5 C6 -173.3(7) . . . . ?
O2 N2 C5 C10 6.2(13) . . . . ?
O3 N3 C6 C5 -173.4(7) . . . . ?
O3 N3 C6 C7 3.4(13) . . . . ?
N1 Fe1 N2 O2 -36.3(6) . . . . ?
N1 Fe1 N2 O2 -112.5(6) 2_565 . . . ?
N1 Fe1 N2 C5 154.5(7) . . . . ?
N1 Fe1 N2 C5 78.2(7) 2_565 . . . ?
N1 O1 B1 O2 -56.6(8) . . . . ?
N1 O1 B1 O3 67.6(9) . . . 2_565 ?
N1 O1 B1 C12 -172.8(6) . . . . ?
N1 C1 C2 C3 158.5(8) . . . . ?
N2 Fe1 N2 O2 108.0(6) 2_565 . . . ?
N2 Fe1 N2 C5 -61.2(6) 2_565 . . . ?
N2 O2 B1 O1 68.4(8) . . . . ?
N2 O2 B1 O3 -54.8(9) . . . 2_565 ?
N2 O2 B1 C12 -174.8(6) . . . . ?
N2 C5 C6 N3 6.5(11) . . . . ?
N2 C5 C6 C7 -170.5(8) . . . . ?
N2 C5 C10 C9 155.8(9) . . . . ?
N3 Fe1 N2 O2 168.7(7) . . . . ?
N3 Fe1 N2 O2 49.1(6) 2_565 . . . ?
N3 Fe1 N2 C5 -120.2(6) 2_565 . . . ?
N3 Fe1 N2 C5 -0.5(6) . . . . ?
N3 C6 C7 C8 163.0(9) . . . . ?
C1 C1 C2 C3 -16.3(14) 2_565 . . . ?
C1 C2 C3 C3 47.7(14) . . . 2_565 ?
C1 C2 C3 C4 170.8(13) . . . . ?
C5 C6 C7 C8 -20.6(13) . . . . ?
C6 C5 C10 C9 -24.7(13) . . . . ?
C6 C7 C8 C9 47.4(11) . . . . ?
C6 C7 C8 C11B 155.6(13) . . . . ?
C7 C8 C9 C10 -66.3(10) . . . . ?
C7 C8 C9 C11A 165.4(10) . . . . ?
C8 C9 C10 C5 51.9(11) . . . . ?
C10 C5 C6 N3 -173.1(8) . . . . ?
C10 C5 C6 C7 10.0(14) . . . . ?
C11A C9 C10 C5 174.1(11) . . . . ?
C11B C8 C9 C10 175.3(12) . . . . ?
C12 C13 C14 Br1 -176.7(7) . . . . ?
C12 C13 C14 C15 1.8(14) . . . . ?
C13 C12 C17 C16 -3.5(15) . . . . ?
C13 C12 B1 O1 -90.9(10) . . . . ?
C13 C12 B1 O2 151.0(8) . . . . ?
C13 C12 B1 O3 29.2(11) . . . 2_565 ?
C13 C14 C15 C16 0.4(15) . . . . ?
C14 C15 C16 Br2 179.1(7) . . . . ?
C14 C15 C16 C17 -3.9(16) . . . . ?
C15 C16 C17 C12 5.8(17) . . . . ?
C17 C12 C13 C14 -0.3(14) . . . . ?
C17 C12 B1 O1 86.1(11) . . . . ?
C17 C12 B1 O2 -32.0(12) . . . . ?
C17 C12 B1 O3 -153.8(9) . . . 2_565 ?
B1 O1 N1 Fe1 -10.1(8) . . . . ?
B1 O1 N1 C1 153.6(7) . . . . ?
B1 O2 N2 Fe1 -11.8(9) . . . . ?
B1 O2 N2 C5 157.9(7) . . . . ?
B1 O3 N3 Fe1 -12.1(9) 2_565 . . . ?
B1 O3 N3 C6 153.0(8) 2_565 . . . ?
B1 C12 C13 C14 176.9(8) . . . . ?
B1 C12 C17 C16 179.4(9) . . . . ?
Br3 C31 C32 C33 -175.3(9) . . . . ?
Br4 C33 C34 C29 -179.3(9) . . . . ?
Fe2 N4 C18 C18 1.3(12) . . . 2_665 ?
Fe2 N4 C18 C19 -173.9(8) . . . . ?
Fe2 N5 C22 C23 -175.7(8) . . . . ?
Fe2 N5 C22 C27 7.1(11) . . . 2_665 ?
Fe2 N6 C27 C22 2.3(11) . . . 2_665 ?
Fe2 N6 C27 C28 -179.3(8) . . . . ?
O4 N4 C18 C18 176.8(8) . . . 2_665 ?
O4 N4 C18 C19 1.6(14) . . . . ?
O5 N5 C22 C23 -5.3(14) . . . . ?
O5 N5 C22 C27 177.4(8) . . . 2_665 ?
O6 N6 C27 C22 174.8(8) . . . 2_665 ?
O6 N6 C27 C28 -6.7(14) . . . . ?
N4 Fe2 N4 O4 -175.7(8) 2_665 . . . ?
N4 Fe2 N4 C18 -0.5(5) 2_665 . . . ?
N4 O4 B2 O5 -72.2(9) . . . . ?
N4 O4 B2 O6 49.0(10) . . . . ?
N4 O4 B2 C29 171.1(7) . . . . ?
N4 C18 C19 C20 165.6(10) . . . . ?
N5 Fe2 N4 O4 -114.2(7) 2_665 . . . ?
N5 Fe2 N4 O4 32.7(6) . . . . ?
N5 Fe2 N4 C18 61.0(10) 2_665 . . . ?
N5 Fe2 N4 C18 -152.1(8) . . . . ?
N5 O5 B2 O4 52.2(10) . . . . ?
N5 O5 B2 O6 -70.6(9) . . . . ?
N5 O5 B2 C29 169.1(7) . . . . ?
N5 C22 C23 C24 161.4(10) . . . . ?
N6 Fe2 N4 O4 -54.9(6) . . . . ?
N6 Fe2 N4 O4 107.1(6) 2_665 . . . ?
N6 Fe2 N4 C18 120.2(7) . . . . ?
N6 Fe2 N4 C18 -77.8(8) 2_665 . . . ?
N6 O6 B2 O4 -67.3(11) . . . . ?
N6 O6 B2 O5 53.7(9) . . . . ?
N6 O6 B2 C29 172.2(8) . . . . ?
N6 C27 C28 C25 171.8(9) . . . 2_665 ?
C18 C18 C19 C20 -9.2(14) 2_665 . . . ?
C18 C19 C20 C20 46.3(14) . . . 2_665 ?
C18 C19 C20 C21 164.9(11) . . . . ?
C22 C23 C24 C25 55.2(11) . . . . ?
C22 C23 C24 C26B 178.9(13) . . . . ?
C22 C27 C28 C25 -9.9(14) 2_665 . . 2_665 ?
C23 C24 C25 C26A 168.3(10) . . . . ?
C23 C24 C25 C28 -67.9(11) . . . 2_665 ?
C26B C24 C25 C28 167.5(17) . . . 2_665 ?
C27 C22 C23 C24 -21.5(14) 2_665 . . . ?
C29 C30 C31 Br3 178.0(8) . . . . ?
C29 C30 C31 C32 0.1(19) . . . . ?
C30 C29 C34 C33 -3.4(18) . . . . ?
C30 C29 B2 O4 87.9(12) . . . . ?
C30 C29 B2 O5 -29.5(14) . . . . ?
C30 C29 B2 O6 -149.1(10) . . . . ?
C30 C31 C32 C33 2.5(19) . . . . ?
C31 C32 C33 Br4 179.5(9) . . . . ?
C31 C32 C33 C34 -6(2) . . . . ?
C32 C33 C34 C29 6(2) . . . . ?
C34 C29 C30 C31 0.3(16) . . . . ?
C34 C29 B2 O4 -91.9(12) . . . . ?
C34 C29 B2 O5 150.6(10) . . . . ?
C34 C29 B2 O6 31.0(13) . . . . ?
B2 O4 N4 Fe2 19.3(9) . . . . ?
B2 O4 N4 C18 -156.2(8) . . . . ?
B2 O5 N5 Fe2 18.1(10) . . . . ?
B2 O5 N5 C22 -151.7(9) . . . . ?
B2 O6 N6 Fe2 12.2(10) . . . . ?
B2 O6 N6 C27 -159.8(8) . . . . ?
B2 C29 C30 C31 -179.5(10) . . . . ?
B2 C29 C34 C33 176.5(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.178 148.5 41.9 DCM
2 0.000 0.500 0.320 129.8 39.2 ?
3 0.500 0.500 0.822 148.5 44.2 DCM
4 0.500 0.000 0.680 129.8 37.3 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.778
_oxdiff_exptl_absorpt_empirical_full_min 0.515
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.80(2)
2 0.20(2)

